Gaussian 16 GINC-DEPAZ05 APULGAR Optimization diniconazole_E CONF1 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 85 85 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H18Cl2N3O)] C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 1 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4016,2.1697,-1.4692;-5.4584,-.7128,.5267;2.1089,-1.9667,1.2045;2.6284,.7218,.5564;3.6763,.1672,1.1791;4.3349,2.076,.3756;1.671,-1.762,-1.2402;1.3,-1.363,.2109;.7124,-1.0453,-2.191;1.4525,-3.2742,-1.3721;3.1153,-1.4424,-1.6254;1.3371,.1165,.5004;.2908,.9205,.6719;-1.1147,.491,.6229;3.0637,1.8855,.0778;-1.9937,1.0305,-.3125;-1.6242,-.4229,1.5419;4.693,.9954,1.0527;-3.3292,.6691,-.3576;-2.9551,-.8007,1.5223;-3.7955,-.2505,.5678;.2594,-1.6737,.3439;.8471,.0372,-2.1766;.8843,-1.3781,-3.2159;-.332,-1.2576,-1.9497;2.1954,-3.8603,-.8248;1.5376,-3.573,-2.4178;.4608,-3.574,-1.025;3.3024,-.3726,-1.7314;3.3372,-1.8879,-2.597;3.8382,-1.8552,-.9194;.4616,1.9753,.8648;2.1234,-2.9228,1.0783;2.4293,2.5488,-.4898;-.9672,-.8397,2.2947;5.6698,.7818,1.457;-3.9899,1.0954,-1.0999;-3.3286,-1.5106,2.2472;3.5897,-.7713,1.5778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600245/Gau-1707468.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600245/" 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 diniconazole_E CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 -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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 39 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7281 1.7264 1.4164 0.9644 1.3392 1.4272 1.3315 1.3174 1.0233 1.3194 1.3245 1.55 1.5286 1.5336 1.5285 1.508 1.0942 1.091 1.0912 1.0926 1.0931 1.0909 1.0926 1.0912 1.0917 1.0915 1.3306 1.4704 1.0858 1.3923 1.3926 1.0792 1.3843 1.3836 1.0826 1.0785 1.3855 1.0814 1.3857 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 39 39 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.8327 123.4074 105.8564 130.7222 107.3929 119.6488 132.7852 104.9561 108.1509 107.4709 114.0917 108.6322 109.7423 108.6121 114.2287 105.6321 109.6858 115.2401 105.5654 106.1769 112.3049 110.0231 111.7756 107.1885 107.9347 107.383 112.8809 109.9569 111.8751 106.2601 108.1036 107.4701 113.0483 109.3336 112.566 106.1802 108.6664 106.6594 116.4761 116.7527 126.7429 124.8061 119.0909 116.103 120.8391 121.2928 117.814 111.1048 122.2813 126.6058 119.2605 118.739 121.995 121.452 119.3062 119.2389 110.6876 122.576 126.7358 118.4377 120.5944 120.9679 118.996 120.1404 120.8627 119.0775 119.6233 121.299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 12 15 15 5 5 15 15 5 5 12 12 4 4 39 39 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 39 18 39 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -52.6429 179.6604 65.6207 -179.0887 5.0987 -0.3168 -176.1294 -43.3658 138.4358 138.193 -40.0054 0.0477 179.0728 178.695 -2.28 0.4829 -179.2508 175.5225 -4.2112 0.2363 -178.7369 -0.4424 179.2776 179.596 -57.8004 59.0108 62.4883 -174.9081 -58.0969 -57.9931 64.6106 -178.5783 66.0794 -174.6153 -55.4066 -177.5644 -58.2591 60.9496 -58.9542 60.3512 179.5599 -71.0968 170.4414 51.1036 172.1102 53.6485 -65.6894 52.7898 -65.6719 174.9903 -70.5185 171.4336 53.0868 51.0172 -67.0307 174.6225 169.6398 51.5919 -66.7549 55.8752 -126.1325 -71.2119 106.7805 172.3236 -9.6841 178.7618 -1.3244 0.7744 -179.3119 -119.8929 62.8384 60.1911 -117.0776 2.5663 -178.3032 179.9275 -0.9419 178.1526 -1.218 0.8039 -178.5666 179.6298 -0.2764 0.4949 -179.4114 -0.231 -179.883 179.1399 -0.5121 179.9933 0.1151 -0.1008 -179.979 179.879 -0.2434 -0.4715 179.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 607 A 586 A 934 607 2002.4055061213 39 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= 586 RedAO= T EigKep= 1.21D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.36D-07 NBFU= 583 Berny optimization. local minimum Step number 19 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00263 0.00370 0.00433 0.00689 0.00747 0.01124 0.01511 0.01858 0.01986 0.02114 0.02197 0.02233 0.02244 0.02271 0.02278 0.02285 0.02290 0.02295 0.02421 0.02636 0.02681 0.02704 0.02848 0.04029 0.04645 0.04682 0.05040 0.05190 0.05281 0.05335 0.05468 0.05645 0.05707 0.05753 0.06022 0.07206 0.09029 0.13668 0.14668 0.15494 0.15845 0.15969 0.15993 0.15995 0.15999 0.16000 0.16000 0.16003 0.16004 0.16011 0.16029 0.16052 0.16067 0.16187 0.16542 0.17889 0.19754 0.21178 0.22387 0.22824 0.23429 0.24488 0.24953 0.24996 0.25024 0.25390 0.26505 0.27159 0.28255 0.29053 0.29681 0.30161 0.31778 0.32799 0.33724 0.33946 0.34505 0.34515 0.34549 0.34619 0.34676 0.34736 0.34865 0.34974 0.35309 0.35464 0.35696 0.35804 0.35849 0.36063 0.36129 0.36231 0.36716 0.40688 0.42107 0.43380 0.43645 0.44148 0.47213 0.48029 0.48151 0.50439 0.51124 0.51895 0.54508 0.57636 0.59400 0.61695 0.62574 0.66592 -7.46742558e-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 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 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 3.32830 3.32450 2.72850 1.82419 2.56756 2.72411 2.53687 2.50993 1.94044 2.51632 2.52535 2.94989 2.90615 2.91281 2.90398 2.86015 2.06028 2.06485 2.06602 2.06779 2.06928 2.06580 2.06853 2.06414 2.06627 2.06518 2.52405 2.78969 2.05277 2.64600 2.64784 2.03778 2.62679 2.62605 2.04770 2.03885 2.62710 2.04391 2.62859 2.04514 1.91627 2.14496 1.84516 2.29306 1.87217 2.07036 2.33372 1.83283 1.88824 1.87270 1.97579 1.90314 1.92214 1.90018 1.98199 1.84457 1.89895 2.01801 1.85606 1.85854 1.95072 1.91564 1.94549 1.88160 1.88488 1.88307 1.95707 1.91545 1.94565 1.86538 1.89390 1.88321 1.96239 1.90830 1.94807 1.86621 1.89845 1.87673 2.02444 2.04031 2.21707 2.18532 2.07308 2.02444 2.11054 2.11985 2.05224 1.94086 2.12747 2.21476 2.08866 2.06135 2.13299 2.12157 2.07657 2.08500 1.93367 2.13817 2.21134 2.06221 2.10746 2.11351 2.07309 2.10375 2.10634 2.07351 2.08555 2.12413 -1.00256 3.05062 1.06066 3.13517 0.10287 -0.00551 -3.03781 -0.75853 2.43532 2.38189 -0.70744 -0.00241 3.12456 3.14020 -0.01601 0.01162 -3.12931 3.02037 -0.12056 0.00921 -3.11687 -0.01279 3.12810 -3.11513 -0.97832 1.08024 1.11700 -3.02938 -0.97081 -0.97983 1.15698 -3.06764 1.14905 -3.04741 -0.96219 -3.10273 -1.01601 1.06922 -1.01874 1.06799 -3.12997 -1.17979 3.03306 0.94768 3.06209 0.99176 -1.09363 0.96450 -1.10582 3.09198 -1.20542 3.00777 0.93359 0.91088 -1.15911 3.04990 2.99668 0.92669 -1.14749 0.97858 -2.22139 -1.22966 1.85355 2.99634 -0.20363 3.10006 -0.01192 0.01731 -3.09467 -2.10509 1.07288 1.00763 -2.09758 0.03770 -3.12458 -3.13890 -0.01800 3.11938 -0.01133 0.01299 -3.11771 3.13100 -0.00622 0.00978 -3.12743 -0.00013 -3.13865 3.13052 -0.00800 -3.13922 0.00395 -0.00202 3.14115 3.13452 -0.00866 -0.01015 3.12986 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 0.00004 0.00004 -0.00006 0.00005 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 -0.00027 -0.00026 0.00003 -0.00021 0.00004 -0.00020 0.00013 0.00017 0.00012 0.00017 0.00001 -0.00004 0.00002 -0.00003 -0.00008 0.00002 0.00020 0.00030 -0.00006 -0.00001 0.00008 -0.00002 -0.00019 -0.00016 -0.00018 -0.00020 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 0.00006 0.00007 0.00008 0.00007 0.00008 0.00008 0.00006 0.00007 0.00008 -0.00015 -0.00010 -0.00012 -0.00012 -0.00007 -0.00009 -0.00013 -0.00009 -0.00011 0.00005 0.00006 0.00005 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 -0.00001 -0.00006 -0.00004 -0.00009 -0.00003 -0.00008 0.00001 0.00002 0.00006 0.00007 -0.00005 -0.00004 -0.00006 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 3.32827 3.32447 2.72852 1.82419 2.56757 2.72408 2.53687 2.50990 1.94044 2.51630 2.52535 2.94990 2.90615 2.91278 2.90397 2.86014 2.06027 2.06484 2.06601 2.06779 2.06928 2.06579 2.06852 2.06414 2.06627 2.06518 2.52405 2.78968 2.05278 2.64598 2.64783 2.03778 2.62678 2.62605 2.04770 2.03885 2.62709 2.04391 2.62859 2.04514 1.91623 2.14496 1.84512 2.29310 1.87221 2.07030 2.33376 1.83285 1.88821 1.87271 1.97580 1.90316 1.92216 1.90016 1.98202 1.84459 1.89892 2.01799 1.85607 1.85853 1.95069 1.91564 1.94549 1.88163 1.88489 1.88307 1.95702 1.91544 1.94568 1.86537 1.89393 1.88322 1.96240 1.90829 1.94804 1.86620 1.89845 1.87675 2.02447 2.04030 2.21704 2.18533 2.07307 2.02443 2.11055 2.11984 2.05225 1.94087 2.12745 2.21477 2.08866 2.06136 2.13298 2.12157 2.07657 2.08500 1.93363 2.13820 2.21135 2.06222 2.10746 2.11350 2.07309 2.10375 2.10634 2.07351 2.08555 2.12413 -1.00284 3.05034 1.06040 3.13521 0.10266 -0.00547 -3.03801 -0.75840 2.43549 2.38201 -0.70728 -0.00240 3.12453 3.14022 -0.01604 0.01154 -3.12928 3.02057 -0.12026 0.00915 -3.11687 -0.01271 3.12807 -3.11532 -0.97849 1.08006 1.11680 -3.02955 -0.97100 -0.98002 1.15682 -3.06782 1.14911 -3.04734 -0.96211 -3.10266 -1.01593 1.06930 -1.01867 1.06806 -3.12989 -1.17994 3.03297 0.94756 3.06197 0.99169 -1.09372 0.96437 -1.10591 3.09187 -1.20537 3.00783 0.93365 0.91090 -1.15908 3.04992 2.99672 0.92673 -1.14745 0.97857 -2.22145 -1.22970 1.85347 2.99631 -0.20371 3.10007 -0.01190 0.01737 -3.09460 -2.10513 1.07284 1.00757 -2.09764 0.03768 -3.12459 -3.13892 -0.01801 3.11938 -0.01132 0.01299 -3.11770 3.13102 -0.00618 0.00979 -3.12740 -0.00012 -3.13862 3.13052 -0.00798 -3.13921 0.00396 -0.00203 3.14113 3.13451 -0.00867 -0.01018 3.12983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000794 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.814308e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 39 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7613 1.7593 1.4439 0.9653 1.3587 1.4415 1.3425 1.3282 1.0268 1.3316 1.3364 1.561 1.5379 1.5414 1.5367 1.5135 1.0903 1.0927 1.0933 1.0942 1.095 1.0932 1.0946 1.0923 1.0934 1.0928 1.3357 1.4762 1.0863 1.4002 1.4012 1.0783 1.39 1.3896 1.0836 1.0789 1.3902 1.0816 1.391 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 39 39 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.7941 122.8974 105.7199 131.3827 107.2675 118.6227 133.7121 105.0136 108.1884 107.2977 113.2043 109.0421 110.1308 108.8723 113.5599 105.6861 108.8017 115.6237 106.3444 106.4866 111.7681 109.7579 111.4683 107.8079 107.9958 107.8919 112.1317 109.7473 111.4777 106.8782 108.5126 107.9001 112.4366 109.3377 111.6159 106.926 108.7731 107.5285 115.9918 116.9011 127.0285 125.2095 118.7789 115.9917 120.9252 121.4587 117.5848 111.203 121.8948 126.8961 119.6715 118.1069 122.2114 121.5568 118.9788 119.4614 110.7909 122.5084 126.7007 118.1561 120.7485 121.0949 118.7794 120.5357 120.6846 118.8032 119.4932 121.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 12 15 15 5 5 15 15 5 5 12 12 4 4 39 39 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 39 18 39 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -57.4427 174.7874 60.7713 179.6323 5.8941 -0.3155 -174.0537 -43.4605 139.5335 136.4725 -40.5335 -0.1383 179.0243 179.9201 -0.9173 0.6658 -179.296 173.0543 -6.9075 0.5277 -178.5833 -0.7331 179.2268 -178.4838 -56.0538 61.8933 63.9992 -173.5707 -55.6236 -56.14 66.29 -175.7629 65.8356 -174.6039 -55.1293 -177.7734 -58.2129 61.2617 -58.3692 61.1912 -179.3342 -67.5971 173.7818 54.2981 175.4446 56.8235 -62.6602 55.2621 -63.359 177.1573 -69.0657 172.3325 53.491 52.1896 -66.4122 174.7463 171.697 53.0952 -65.7463 56.0688 -127.2761 -70.4543 106.2009 171.6777 -11.6671 177.6205 -0.6831 0.9919 -177.3117 -120.6127 61.4714 57.7331 -120.1827 2.16 -179.0254 -179.8458 -1.0312 178.7272 -0.6491 0.7443 -178.6319 179.3929 -0.3561 0.5605 -179.1885 -0.0076 -179.8315 179.3657 -0.4582 -179.8639 0.2265 -0.1158 179.9746 179.595 -0.4961 -0.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508458897 PCM SMD-Coulomb. 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8.290535 7.043103 0.000000 C15H18Cl2N3O(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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4569,-2.2435,1.6047;-5.6049,.5986,-.4037;2.033,1.8319,-1.3915;2.5477,-.8368,-.5896;3.5979,-.297,-1.2617;4.2989,-2.1531,-.3271;1.6219,1.7559,1.0882;1.2171,1.2723,-.3398;.7055,1.06,2.1084;1.3742,3.2762,1.1446;3.0954,1.4795,1.426;1.2426,-.2256,-.5553;.1901,-1.042,-.6539;-1.2232,-.6204,-.5896;3.0141,-1.9654,-.032;-2.0817,-1.1287,.3928;-1.7655,.2656,-1.5299;4.6382,-1.1026,-1.0802;-3.4215,-.7654,.4659;-3.102,.6435,-1.4867;-3.9126,.1245,-.4825;.1847,1.589,-.4897;.8729,-.0195,2.1334;.9023,1.4521,3.1098;-.3508,1.2331,1.8812;2.0586,3.8301,.4936;1.5399,3.6399,2.1621;.3468,3.5256,.8612;3.3029,.4137,1.5452;3.3456,1.9607,2.3754;3.766,1.8854,.6645;.3642,-2.1085,-.765;1.9918,2.7958,-1.3593;2.3915,-2.5976,.5808;-1.1265,.6552,-2.3136;5.6101,-.8985,-1.5017;-4.0605,-1.1627,1.2429;-3.5043,1.327,-2.2231;3.4839,.629,-1.6906; 0.4460517 0.1474556 0.1346952 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= 600 600 600 600 600 MxSgAt= 39 MxSgA2= 39. 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= 586 RedAO= T EigKep= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.76D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 4.51497192e+00 7.93292364e-01 -1.59349699e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 7 7 7 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 0.004082181 0.010195889 -0.010562263 -0.014487691 -0.003940465 -0.000416280 0.008038941 -0.007030155 0.009000677 -0.010175211 -0.000529330 -0.002968323 0.004789321 -0.013668258 0.008805697 0.009281446 0.011829260 -0.002993639 0.000753561 -0.001183256 -0.002486028 -0.009713835 0.005076968 -0.006104322 -0.003333512 0.002507498 -0.003755839 -0.000970346 -0.005341764 -0.000084866 0.005242123 0.001166243 -0.001583651 -0.004065917 -0.001806048 0.000726652 -0.001329970 0.002610878 0.002397203 0.002821020 0.001111882 0.001428525 -0.007447285 0.010572348 -0.009121163 -0.002693145 -0.003892121 0.004055489 0.001903832 -0.003104863 0.004148654 0.014835972 -0.001557814 0.005094256 -0.003499257 0.001918202 -0.003483088 -0.000430529 -0.003403771 0.004130896 0.007141807 0.002006021 -0.000149319 0.001742104 -0.000103266 0.000667606 0.000207204 0.001020171 0.000939131 0.000675285 -0.000857165 -0.001306374 -0.001053749 -0.000094527 0.000802398 0.001342152 0.000120513 0.001615406 0.000289574 0.000028297 -0.001658945 -0.001687499 0.000179860 0.000555406 -0.000510955 0.001374286 0.001299234 -0.000282861 -0.000806623 -0.001453876 -0.000168476 -0.000386231 0.002010451 -0.000232285 0.000366375 -0.000800972 0.000482045 -0.001258337 0.000505162 -0.000193102 -0.000921149 0.000293159 0.000814360 -0.000123107 0.000331657 0.000220554 -0.000148046 0.000276188 -0.000278921 0.000053515 -0.000346158 -0.000888341 -0.000525729 0.000386499 -0.001220591 -0.001456180 -0.000195238 0.014835972 0.004446353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.45290547934 -1742.45291062391 -0.000005144568 -1742.45291062162 0.000000002283 -1742.45291069766 -0.000000076032 -1742.45291069905 -0.000000001397 -1742.45291069993 -0.000000000874 -1742.45291069994 -0.000000000013 -1742.45291070018 -0.000000000237 -1742.45291070007 0.000000000105 -1742.45291070 9 1.736630159041e+03 -8.050888436567e+03 2.583870284497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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) PT134458.500S 2024-12-23T23:02:49.000 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 Cl Cl O N N N 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 0.324518 0.389139 -0.303252 0.321320 -0.061488 -0.161935 0.519971 -0.043250 -0.653373 -0.568042 -0.678955 -0.699676 -0.895924 0.469437 0.058489 0.239112 -0.494952 0.029250 -0.470654 -0.647590 0.667386 0.195373 0.165022 0.168787 0.170826 0.157744 0.171228 0.160462 0.161079 0.174255 0.176874 0.219071 0.319677 0.227671 0.182493 0.220085 0.200459 0.185614 0.403752 1.00000 -101.57734 -101.57295 -19.16246 -14.48146 -14.46324 -14.36977 -10.30457 -10.30377 -10.27173 -10.26781 -10.26377 -10.26187 -10.23020 -10.22792 -10.21360 -10.21104 -10.20699 -10.20459 -10.16764 -10.16663 -10.16511 -9.49207 -9.48749 -7.25660 -7.25208 -7.24695 -7.24652 -7.24238 -7.24193 -1.17385 -1.06310 -0.98385 -0.94377 -0.93137 -0.89556 -0.86113 -0.84431 -0.82468 -0.77949 -0.76774 -0.72929 -0.71033 -0.70584 -0.69858 -0.69476 -0.67847 -0.64715 -0.62017 -0.58974 -0.57716 -0.55822 -0.55579 -0.54381 -0.52942 -0.52057 -0.51033 -0.49425 -0.49158 -0.48002 -0.47408 -0.45924 -0.45597 -0.44691 -0.43949 -0.43055 -0.41154 -0.40190 -0.39922 -0.39433 -0.38988 -0.38252 -0.37943 -0.37810 -0.36781 -0.36435 -0.35607 -0.34815 -0.34374 -0.34245 -0.33672 -0.33428 -0.31592 -0.30372 -0.28120 -0.26567 -0.09243 -0.05879 -0.04925 -0.03249 -0.02113 -0.01665 -0.01084 0.00070 0.00353 0.01093 0.01373 0.02180 0.02490 0.02988 0.03109 0.03359 0.03949 0.04025 0.04254 0.04911 0.05406 0.05836 0.06068 0.06150 0.06763 0.07327 0.07511 0.07884 0.08607 0.08788 0.09366 0.09683 0.09832 0.09963 0.10180 0.10348 0.10599 0.11077 0.11341 0.11914 0.12090 0.12351 0.12655 0.13000 0.13502 0.13878 0.14055 0.14250 0.14499 0.14811 0.15158 0.15574 0.16060 0.16101 0.16391 0.16543 0.16820 0.17173 0.17302 0.18345 0.18576 0.18767 0.18958 0.19259 0.19278 0.19532 0.19723 0.19876 0.19966 0.20457 0.20735 0.21049 0.21146 0.21842 0.22182 0.22360 0.22557 0.22836 0.23113 0.23266 0.23715 0.23976 0.24395 0.24574 0.24795 0.25133 0.25389 0.25520 0.25659 0.26211 0.26515 0.26892 0.27114 0.27420 0.27743 0.28033 0.28088 0.29035 0.29146 0.29501 0.29868 0.30438 0.30922 0.31250 0.31724 0.31834 0.33007 0.33387 0.33529 0.33661 0.34276 0.34930 0.35620 0.36110 0.36796 0.37521 0.38520 0.38627 0.39085 0.40963 0.41125 0.41496 0.42408 0.42724 0.43081 0.43549 0.44785 0.45812 0.46154 0.46547 0.47525 0.48216 0.49406 0.49575 0.50304 0.50623 0.51780 0.52523 0.53549 0.53741 0.54972 0.55634 0.55688 0.56367 0.56746 0.57310 0.57820 0.58102 0.58559 0.59130 0.59965 0.60609 0.60686 0.61716 0.61947 0.62967 0.63246 0.64300 0.64600 0.64913 0.65350 0.65912 0.66234 0.66581 0.67156 0.67541 0.68183 0.68737 0.69032 0.69388 0.70431 0.70586 0.70978 0.71137 0.71591 0.72383 0.73391 0.73599 0.73771 0.74812 0.75587 0.76775 0.77282 0.78200 0.78856 0.79611 0.80010 0.81288 0.82382 0.83044 0.83493 0.84020 0.84334 0.84985 0.85244 0.85448 0.86016 0.86829 0.87436 0.88014 0.88393 0.88969 0.89106 0.89914 0.90811 0.91460 0.92036 0.92237 0.93348 0.93889 0.94670 0.95357 0.95537 0.96959 0.97283 0.98889 0.99238 1.00287 1.01169 1.01874 1.03346 1.03870 1.04504 1.05706 1.06543 1.08325 1.09118 1.09940 1.10989 1.12528 1.12822 1.14378 1.14771 1.15514 1.18143 1.19544 1.19979 1.20838 1.21891 1.23220 1.23374 1.24184 1.25010 1.26110 1.29581 1.30261 1.30846 1.31356 1.32125 1.32285 1.34566 1.36103 1.37639 1.39287 1.41500 1.42959 1.44174 1.45556 1.46639 1.46834 1.48096 1.48395 1.49649 1.51418 1.51660 1.52552 1.53167 1.54020 1.54706 1.55562 1.56070 1.56370 1.57584 1.58094 1.59193 1.59355 1.60766 1.61288 1.62306 1.63095 1.64657 1.65831 1.66789 1.67016 1.67413 1.68159 1.69083 1.69254 1.70726 1.71288 1.73081 1.73414 1.73820 1.74250 1.75651 1.76332 1.77083 1.77835 1.79728 1.80626 1.81055 1.82319 1.82544 1.83166 1.85012 1.85446 1.86665 1.89042 1.89866 1.90135 1.90946 1.91272 1.92851 1.94296 1.96021 1.96833 1.98365 2.00061 2.00878 2.01290 2.01719 2.03379 2.04262 2.04825 2.05923 2.06642 2.09237 2.09620 2.10460 2.11355 2.12536 2.13050 2.14802 2.16879 2.18697 2.19269 2.23076 2.23813 2.25331 2.26007 2.27033 2.27240 2.27948 2.30077 2.31049 2.31096 2.34056 2.35932 2.37008 2.39315 2.39759 2.40787 2.41737 2.43348 2.44252 2.44968 2.46044 2.47794 2.48950 2.50784 2.51767 2.52766 2.53103 2.53340 2.54365 2.55047 2.56138 2.56241 2.56674 2.57375 2.58651 2.59566 2.60232 2.60954 2.62188 2.63920 2.65821 2.66129 2.66787 2.68625 2.69237 2.70543 2.71554 2.73425 2.74041 2.74766 2.75845 2.76328 2.76936 2.78336 2.79481 2.81050 2.81260 2.81627 2.81931 2.83123 2.83820 2.85251 2.85582 2.86498 2.87496 2.89543 2.91137 2.91843 2.92176 2.96500 2.98765 2.99726 3.01258 3.03592 3.04095 3.06151 3.08801 3.10033 3.11773 3.13744 3.14007 3.14727 3.16771 3.17398 3.20551 3.22115 3.25402 3.27645 3.30116 3.33962 3.34379 3.35520 3.41494 3.47031 3.49636 3.53773 3.57324 3.59796 3.62425 3.66321 3.71372 3.73225 3.77482 3.77860 3.78347 3.79353 3.81740 3.82324 3.83501 3.84175 3.86187 3.87495 3.88761 3.93091 3.94285 3.99755 4.04877 4.10728 4.13205 4.17523 4.24123 4.28941 4.29885 4.39941 4.45365 4.73904 4.81077 4.84713 5.13693 5.17751 5.42528 5.44729 5.64865 9.76277 9.80602 23.47593 23.70209 23.79605 23.80688 23.86914 23.87544 23.89661 23.91778 23.97156 23.98834 23.99419 24.00703 24.05528 24.13250 24.22701 25.82161 25.94883 26.10044 26.27993 26.57449 26.75019 35.44612 35.48027 35.64781 49.92853 215.75380 215.80549 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 Cl Cl O N N N 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 0.338163 0.399524 -0.323362 0.316246 -0.088872 -0.162938 0.485468 0.012920 -0.648392 -0.543042 -0.672414 -0.743736 -0.904917 0.508527 0.048851 0.287502 -0.489020 0.028516 -0.587400 -0.651953 0.709388 0.197357 0.165153 0.169235 0.171039 0.153614 0.170640 0.159388 0.160370 0.173989 0.177522 0.220504 0.322576 0.230773 0.186446 0.224516 0.204609 0.188578 0.404631 1.00000 4.50357788e+00 8.60804872e-01 -1.58480386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4470 2.1879 -4.0282 12.3307 -100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521 16.9287 -6.6417 -10.2869 5.6466 -13.1049 -2.2521 223.8175 36.6968 -13.0489 15.4985 24.4866 -71.6598 25.6401 10.8587 -8.0952 10.0519 -6833.9125 -1947.1268 -1178.5462 155.7137 -494.5943 114.5938 -70.9026 -43.4090 -31.1168 -1661.2776 -1302.2847 -501.5229 -24.4818 -11.1365 -9.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.4529107 3.8E-9 8.519E-6 13.1384255,-4.8314864,-8.3069391,-4.633954,8.960301,-1.324946 C01 [X(C15H18Cl2N3O1)] 4.549075 -0.9131897 1.4166168 0.000002609 0.000002465 0.000013767 0.000008185 0.000009214 -0.000004373 -0.000000043 -0.000008854 0.000006388 -0.000035274 -0.000003546 0.000002420 0.000035097 0.000008295 -0.000010051 -0.000009192 -0.000012133 0.000007076 0.000005171 -0.000004015 -0.000011449 -0.000013171 0.000003767 -0.000006784 -0.000005498 0.000009510 -0.000004835 -0.000008957 0.000005616 -0.000008843 0.000001786 0.000002049 -0.000002210 0.000021703 -0.000005214 0.000000979 -0.000005648 -0.000007381 0.000002281 -0.000004143 0.000002290 0.000001409 0.000020556 -0.000003075 0.000017434 0.000003096 0.000007752 0.000000928 -0.000001979 -0.000000862 -0.000004207 -0.000002415 -0.000020164 0.000021197 0.000006650 0.000004321 0.000008240 0.000002465 0.000000022 -0.000004332 -0.000006291 0.000004174 -0.000003706 0.000001333 -0.000000947 -0.000001295 0.000004175 0.000005896 0.000005226 0.000000070 0.000008922 -0.000000345 0.000001176 0.000007802 -0.000002314 0.000001215 0.000003315 -0.000011826 -0.000001848 0.000006959 -0.000007847 -0.000002467 0.000003803 -0.000011991 0.000001042 -0.000001484 0.000000445 -0.000003498 0.000006041 -0.000002894 -0.000003783 -0.000002249 -0.000000583 0.000004000 -0.000002316 0.000006146 -0.000006044 -0.000009541 -0.000008991 0.000002105 -0.000002406 0.000011975 -0.000001629 -0.000005133 -0.000002849 0.000002539 -0.000012076 0.000004315 0.000002638 0.000009404 0.000001582 -0.000003987 -0.000000953 -0.000005407 -0.000011744 -0.000009269 0.000005321 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization diniconazole_E CONF1 octanol EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; Optimization diniconazole_E CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 14.2400000 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 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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 39 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7613 1.7593 1.4439 0.9653 1.3587 1.4415 1.3425 1.3282 1.0268 1.3316 1.3364 1.561 1.5379 1.5414 1.5367 1.5135 1.0903 1.0927 1.0933 1.0942 1.095 1.0932 1.0946 1.0923 1.0934 1.0928 1.3357 1.4762 1.0863 1.4002 1.4012 1.0783 1.39 1.3896 1.0836 1.0789 1.3902 1.0816 1.391 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 39 39 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.7941 122.8974 105.7199 131.3827 107.2675 118.6227 133.7121 105.0136 108.1884 107.2977 113.2043 109.0421 110.1308 108.8723 113.5599 105.6861 108.8017 115.6237 106.3444 106.4866 111.7681 109.7579 111.4683 107.8079 107.9958 107.8919 112.1317 109.7473 111.4777 106.8782 108.5126 107.9001 112.4366 109.3377 111.6159 106.926 108.7731 107.5285 115.9918 116.9011 127.0285 125.2095 118.7789 115.9917 120.9252 121.4587 117.5848 111.203 121.8948 126.8961 119.6715 118.1069 122.2114 121.5568 118.9788 119.4614 110.7909 122.5084 126.7007 118.1561 120.7485 121.0949 118.7794 120.5357 120.6846 118.8032 119.4932 121.7035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 12 15 15 5 5 15 15 5 5 12 12 4 4 39 39 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 39 18 39 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -57.4427 174.7874 60.7713 179.6323 5.8941 -0.3155 -174.0537 -43.4605 139.5335 136.4725 -40.5335 -0.1383 179.0243 179.9201 -0.9173 0.6658 -179.296 173.0543 -6.9075 0.5277 -178.5833 -0.7331 179.2268 -178.4838 -56.0538 61.8933 63.9992 -173.5707 -55.6236 -56.14 66.29 -175.7629 65.8356 -174.6039 -55.1293 -177.7734 -58.2129 61.2617 -58.3692 61.1912 -179.3342 -67.5971 173.7818 54.2981 175.4446 56.8235 -62.6602 55.2621 -63.359 177.1573 -69.0657 172.3325 53.491 52.1896 -66.4122 174.7463 171.697 53.0952 -65.7463 56.0688 -127.2761 -70.4543 106.2009 171.6777 -11.6671 177.6205 -0.6831 0.9919 -177.3117 -120.6127 61.4714 57.7331 -120.1827 2.16 -179.0254 -179.8458 -1.0312 178.7272 -0.6491 0.7443 -178.6319 179.3929 -0.3561 0.5605 -179.1885 -0.0076 -179.8315 179.3657 -0.4582 -179.8639 0.2265 -0.1158 179.9746 179.595 -0.4961 -0.5814 179.3276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00228 0.00347 0.00428 0.00683 0.00731 0.00810 0.00818 0.01215 0.01557 0.01727 0.01749 0.01964 0.02138 0.02332 0.02444 0.02518 0.02616 0.02736 0.02876 0.02989 0.03023 0.03206 0.04209 0.04444 0.04454 0.04483 0.04506 0.04587 0.04640 0.04747 0.04893 0.05098 0.05165 0.05956 0.06231 0.07471 0.08034 0.10114 0.10783 0.11365 0.11528 0.11785 0.11790 0.11898 0.12296 0.12370 0.12585 0.13100 0.13936 0.14122 0.14291 0.14593 0.15108 0.15280 0.15378 0.15554 0.15700 0.17409 0.17851 0.17957 0.18589 0.19084 0.19644 0.20612 0.21789 0.22428 0.24102 0.24960 0.25242 0.25512 0.25921 0.26901 0.27616 0.28464 0.30158 0.31051 0.31720 0.32846 0.33069 0.33096 0.33166 0.33268 0.33370 0.33478 0.33913 0.34076 0.34200 0.34504 0.35439 0.35805 0.36266 0.36404 0.37256 0.37515 0.37931 0.39041 0.40186 0.41644 0.41872 0.42868 0.44139 0.46204 0.46777 0.47639 0.49621 0.50495 0.51901 0.58271 0.59207 0.66422 Angle between quadratic step and forces= 70.26 degrees. 1 2 0.00018505 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32830 3.32450 2.72850 1.82419 2.56756 2.72411 2.53687 2.50993 1.94044 2.51632 2.52535 2.94989 2.90615 2.91281 2.90398 2.86015 2.06028 2.06485 2.06602 2.06779 2.06928 2.06580 2.06853 2.06414 2.06627 2.06518 2.52405 2.78969 2.05277 2.64600 2.64784 2.03778 2.62679 2.62605 2.04770 2.03885 2.62710 2.04391 2.62859 2.04514 1.91627 2.14496 1.84516 2.29306 1.87217 2.07036 2.33372 1.83283 1.88824 1.87270 1.97579 1.90314 1.92214 1.90018 1.98199 1.84457 1.89895 2.01801 1.85606 1.85854 1.95072 1.91564 1.94549 1.88160 1.88488 1.88307 1.95707 1.91545 1.94565 1.86538 1.89390 1.88321 1.96239 1.90830 1.94807 1.86621 1.89845 1.87673 2.02444 2.04031 2.21707 2.18532 2.07308 2.02444 2.11054 2.11985 2.05224 1.94086 2.12747 2.21476 2.08866 2.06135 2.13299 2.12157 2.07657 2.08500 1.93367 2.13817 2.21134 2.06221 2.10746 2.11351 2.07309 2.10375 2.10634 2.07351 2.08555 2.12413 -1.00256 3.05062 1.06066 3.13517 0.10287 -0.00551 -3.03781 -0.75853 2.43532 2.38189 -0.70744 -0.00241 3.12456 3.14020 -0.01601 0.01162 -3.12931 3.02037 -0.12056 0.00921 -3.11687 -0.01279 3.12810 -3.11513 -0.97832 1.08024 1.11700 -3.02938 -0.97081 -0.97983 1.15698 -3.06764 1.14905 -3.04741 -0.96219 -3.10273 -1.01601 1.06922 -1.01874 1.06799 -3.12997 -1.17979 3.03306 0.94768 3.06209 0.99176 -1.09363 0.96450 -1.10582 3.09198 -1.20542 3.00777 0.93359 0.91088 -1.15911 3.04990 2.99668 0.92669 -1.14749 0.97858 -2.22139 -1.22966 1.85355 2.99634 -0.20363 3.10006 -0.01192 0.01731 -3.09467 -2.10509 1.07288 1.00763 -2.09758 0.03770 -3.12458 -3.13890 -0.01800 3.11938 -0.01133 0.01299 -3.11771 3.13100 -0.00622 0.00978 -3.12743 -0.00013 -3.13865 3.13052 -0.00800 -3.13922 0.00395 -0.00202 3.14115 3.13452 -0.00866 -0.01015 3.12986 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00007 0.00008 0.00002 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00013 -0.00013 -0.00003 -0.00039 0.00006 -0.00030 0.00022 0.00027 0.00011 0.00015 -0.00002 -0.00004 0.00008 0.00006 -0.00007 0.00002 0.00035 0.00043 -0.00002 0.00000 0.00005 -0.00004 -0.00021 -0.00017 -0.00017 -0.00024 -0.00020 -0.00020 -0.00021 -0.00017 -0.00017 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00003 0.00004 0.00005 -0.00023 -0.00016 -0.00019 -0.00020 -0.00012 -0.00015 -0.00022 -0.00015 -0.00018 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00001 -0.00006 -0.00005 -0.00010 -0.00005 -0.00010 0.00008 0.00006 0.00013 0.00011 -0.00014 -0.00013 -0.00012 -0.00011 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00004 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00007 0.00008 0.00002 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00012 -0.00013 -0.00013 -0.00003 -0.00039 0.00006 -0.00030 0.00022 0.00027 0.00011 0.00015 -0.00002 -0.00004 0.00008 0.00006 -0.00007 0.00002 0.00035 0.00043 -0.00002 0.00000 0.00005 -0.00004 -0.00021 -0.00017 -0.00017 -0.00024 -0.00020 -0.00020 -0.00021 -0.00017 -0.00017 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00003 0.00004 0.00005 -0.00023 -0.00016 -0.00019 -0.00020 -0.00012 -0.00015 -0.00022 -0.00015 -0.00018 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00001 -0.00006 -0.00005 -0.00010 -0.00005 -0.00010 0.00008 0.00006 0.00013 0.00011 -0.00014 -0.00013 -0.00012 -0.00011 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00004 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 3.32826 3.32446 2.72854 1.82420 2.56759 2.72406 2.53689 2.50989 1.94045 2.51628 2.52537 2.94991 2.90616 2.91279 2.90397 2.86014 2.06027 2.06484 2.06601 2.06779 2.06928 2.06579 2.06852 2.06414 2.06627 2.06518 2.52407 2.78967 2.05278 2.64599 2.64783 2.03778 2.62678 2.62604 2.04770 2.03885 2.62709 2.04391 2.62859 2.04514 1.91623 2.14494 1.84512 2.29313 1.87221 2.07028 2.33380 1.83285 1.88819 1.87271 1.97581 1.90319 1.92216 1.90014 1.98202 1.84460 1.89890 2.01799 1.85607 1.85855 1.95068 1.91564 1.94549 1.88163 1.88489 1.88308 1.95700 1.91544 1.94570 1.86536 1.89395 1.88322 1.96241 1.90828 1.94803 1.86620 1.89846 1.87675 2.02448 2.04031 2.21702 2.18535 2.07306 2.02442 2.11056 2.11983 2.05225 1.94087 2.12744 2.21477 2.08866 2.06136 2.13298 2.12157 2.07656 2.08500 1.93364 2.13821 2.21133 2.06223 2.10745 2.11350 2.07309 2.10376 2.10634 2.07351 2.08555 2.12412 -1.00269 3.05049 1.06053 3.13514 0.10248 -0.00545 -3.03811 -0.75831 2.43559 2.38200 -0.70729 -0.00244 3.12452 3.14027 -0.01595 0.01155 -3.12929 3.02071 -0.12012 0.00919 -3.11687 -0.01274 3.12806 -3.11534 -0.97849 1.08007 1.11676 -3.02958 -0.97102 -0.98004 1.15681 -3.06781 1.14908 -3.04737 -0.96214 -3.10269 -1.01595 1.06928 -1.01870 1.06803 -3.12992 -1.18002 3.03291 0.94749 3.06189 0.99163 -1.09378 0.96428 -1.10597 3.09180 -1.20538 3.00783 0.93365 0.91089 -1.15910 3.04991 2.99672 0.92674 -1.14744 0.97857 -2.22145 -1.22971 1.85346 2.99629 -0.20373 3.10014 -0.01186 0.01744 -3.09457 -2.10523 1.07275 1.00751 -2.09769 0.03770 -3.12459 -3.13891 -0.01801 3.11937 -0.01132 0.01299 -3.11770 3.13100 -0.00618 0.00980 -3.12739 -0.00012 -3.13862 3.13052 -0.00798 -3.13921 0.00395 -0.00204 3.14113 3.13450 -0.00867 -0.01019 3.12982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001045 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.067628e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 39 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7613 1.7593 1.4439 0.9653 1.3587 1.4415 1.3425 1.3282 1.0268 1.3316 1.3364 1.561 1.5379 1.5414 1.5367 1.5135 1.0903 1.0927 1.0933 1.0942 1.095 1.0932 1.0946 1.0923 1.0934 1.0928 1.3357 1.4762 1.0863 1.4002 1.4012 1.0783 1.39 1.3896 1.0836 1.0789 1.3902 1.0816 1.391 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 39 39 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.7941 122.8974 105.7199 131.3827 107.2675 118.6227 133.7121 105.0136 108.1884 107.2977 113.2043 109.0421 110.1308 108.8723 113.5599 105.6861 108.8017 115.6237 106.3444 106.4866 111.7681 109.7579 111.4683 107.8079 107.9958 107.8919 112.1317 109.7473 111.4777 106.8782 108.5126 107.9001 112.4366 109.3377 111.6159 106.926 108.7731 107.5285 115.9918 116.9011 127.0285 125.2095 118.7789 115.9917 120.9252 121.4587 117.5848 111.203 121.8948 126.8961 119.6715 118.1069 122.2114 121.5568 118.9788 119.4614 110.7909 122.5084 126.7007 118.1561 120.7485 121.0949 118.7794 120.5357 120.6846 118.8032 119.4932 121.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 12 15 15 5 5 15 15 5 5 12 12 4 4 39 39 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 39 18 39 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -57.4427 174.7874 60.7713 179.6323 5.8941 -0.3155 -174.0537 -43.4605 139.5335 136.4725 -40.5335 -0.1383 179.0243 179.9201 -0.9173 0.6658 -179.296 173.0543 -6.9075 0.5277 -178.5833 -0.7331 179.2268 -178.4838 -56.0538 61.8933 63.9992 -173.5707 -55.6236 -56.14 66.29 -175.7629 65.8356 -174.6039 -55.1293 -177.7734 -58.2129 61.2617 -58.3692 61.1912 -179.3342 -67.5971 173.7818 54.2981 175.4446 56.8235 -62.6602 55.2621 -63.359 177.1573 -69.0657 172.3325 53.491 52.1896 -66.4122 174.7463 171.697 53.0952 -65.7463 56.0688 -127.2761 -70.4543 106.2009 171.6777 -11.6671 177.6205 -0.6831 0.9919 -177.3117 -120.6127 61.4714 57.7331 -120.1827 2.16 -179.0254 -179.8458 -1.0312 178.7272 -0.6491 0.7443 -178.6319 179.3929 -0.3561 0.5605 -179.1885 -0.0076 -179.8315 179.3657 -0.4582 -179.8639 0.2265 -0.1158 179.9746 179.595 -0.4961 -0.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 607 A 586 A 586 934 607 85 85 1987.9909477999 39 39 39 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 -0.0507851806 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.414552 0.000000 6.145354 7.799604 0.000000 4.778156 8.280092 2.833708 0.000000 6.128335 9.286034 2.645394 1.358692 0.000000 6.072016 10.279265 4.706144 2.206431 2.193178 0.000000 5.073595 7.469429 2.514615 3.223971 3.693297 4.944644 0.000000 4.826249 6.855540 1.443861 2.506212 2.996768 4.607705 1.561013 0.000000 3.980304 6.807671 3.821924 3.777690 4.643814 5.400804 1.537871 2.510077 0.000000 6.220473 7.633796 2.991874 4.615315 4.847918 6.340121 1.541393 2.498703 2.507535 0.000000 5.883524 8.934123 3.031660 3.118938 3.260648 4.209242 1.536720 2.586234 2.520568 2.503947 0.000000 4.003116 6.898602 2.357363 1.441536 2.460010 3.620553 2.602114 1.513524 3.006054 3.894764 3.203961 0.000000 3.042663 6.028002 3.492778 2.367353 3.540838 4.268875 3.593512 2.551392 3.509213 4.825319 4.373156 1.335671 0.000000 2.739378 4.551960 4.154406 3.777051 4.878432 5.736826 4.068933 3.098356 3.717866 4.993707 5.207853 2.497401 1.476239 0.000000 4.769260 8.999961 4.150929 1.342456 2.153274 1.331579 4.128021 3.715688 4.366211 5.616712 3.741561 2.537494 3.035479 4.480414 0.000000 1.761259 4.003848 5.373940 4.741494 5.973886 6.502305 4.745670 4.145348 3.937267 5.649036 5.888314 3.572884 2.502882 1.400202 5.181475 0.000000 4.027016 4.015057 4.111028 4.550027 5.399481 6.638777 4.533204 3.365394 4.469231 5.106295 5.817102 3.199948 2.510294 1.401177 5.483172 2.396008 0.000000 6.757265 10.405427 3.936428 2.163677 1.328200 1.336356 4.687272 4.229888 5.505480 5.897197 3.915154 3.546088 4.468849 5.901573 2.116810 6.879501 6.563610 0.000000 2.709435 2.717413 6.320356 6.062185 7.244023 7.884066 5.672764 5.130138 4.802244 6.308249 6.959204 4.804976 3.791329 2.442895 6.565363 1.390037 2.790846 8.213536 0.000000 4.538538 2.727513 5.271575 5.908934 6.769390 7.996223 5.493930 4.512881 5.253120 5.821628 6.898579 4.527555 3.791162 2.435666 6.806577 2.777448 1.389648 7.945139 2.428988 0.000000 3.999278 1.759252 6.252293 6.532287 7.562579 8.522915 5.979931 5.258526 5.377213 6.366400 7.388495 5.167576 4.268772 2.792735 7.249087 2.385078 2.393157 8.659030 1.390202 1.390989 0.000000 4.665802 5.874361 2.070769 3.387910 3.975246 5.563823 2.140859 1.090255 2.702100 2.632981 3.486243 2.101426 2.636120 2.621717 4.565984 3.647089 2.576149 5.237035 4.411483 3.562383 4.351185 0.000000 3.264041 6.984339 4.146998 3.299610 4.362194 4.726910 2.192103 2.811329 1.092670 3.477128 2.772445 2.721728 3.046436 3.488427 3.613822 3.604141 4.523492 5.067275 4.666751 5.417069 5.455689 3.152989 0.000000 4.635616 7.444255 4.656589 4.651027 5.425426 6.028846 2.167272 3.468570 1.093289 2.722505 2.765034 4.045134 4.570948 4.743247 5.099955 4.790309 5.481954 6.167610 5.531964 6.149494 6.152267 3.672911 1.766321 0.000000 3.658770 5.764441 4.092875 4.334856 5.273668 6.161430 2.189550 2.719013 1.094227 2.773595 3.484863 3.256267 3.449033 3.209571 5.021269 3.284715 3.817494 6.254268 3.927592 4.388585 4.416146 2.456632 1.769190 1.768524 0.000000 7.105123 8.365266 2.747140 4.815862 4.741631 6.441388 2.201523 2.818678 3.480275 1.095016 2.733084 4.267861 5.342830 5.634755 5.897185 6.460833 5.605718 5.784680 7.152026 6.380308 7.095073 3.082397 4.349040 3.719754 3.804709 0.000000 6.626170 8.178047 4.017401 5.350554 5.608616 6.882417 2.170150 3.459614 2.712024 1.093173 2.762045 4.734375 5.627805 5.775481 6.197291 6.243855 5.995167 6.527124 6.848276 6.621105 7.005804 3.615916 3.719781 2.468017 3.073513 1.757607 0.000000 6.090082 6.752019 3.284273 5.097033 5.448754 7.019955 2.193082 2.697664 2.786304 1.094618 3.472835 4.108588 4.814939 4.664651 6.169564 5.270626 4.561449 6.603480 5.724427 5.070832 5.613861 2.366846 3.803018 3.108726 2.604398 1.777191 1.768838 0.000000 5.451629 9.120391 3.499711 2.586811 2.910427 3.329610 2.199069 2.939509 2.735241 3.474779 1.092298 3.010899 4.079797 5.109987 2.868969 5.718498 5.930151 3.312844 6.911757 7.090024 7.500571 3.904516 2.537394 3.047798 3.759530 3.784956 3.727891 4.346333 0.000000 6.429070 9.470477 3.991117 4.153783 4.288243 5.013568 2.160991 3.518016 2.802259 2.670567 1.093423 4.217955 5.305659 6.027152 4.617274 6.552131 6.651903 4.795394 7.541266 7.630372 8.013758 4.282333 3.177029 2.601429 3.799612 2.948310 2.475085 3.706068 1.756167 0.000000 6.723845 9.518947 2.689464 3.235299 2.915633 4.192453 2.189323 2.807307 3.483209 2.808096 1.092845 3.508751 4.805678 5.722152 3.984789 6.584360 6.167335 3.568282 7.663256 7.303385 7.960952 3.774324 3.762393 3.790470 4.342123 2.593519 3.205734 3.797402 1.776442 1.763425 0.000000 2.991652 6.564214 4.324844 2.532943 3.739730 3.959268 4.466511 3.512592 4.290952 5.801863 5.013332 2.088313 1.086281 2.182847 2.753156 2.877992 3.279759 4.402102 4.201181 4.484316 4.832871 3.712049 3.608773 5.289758 4.322025 6.302574 6.557000 5.864152 4.509409 5.942149 5.437529 0.000000 6.787776 7.965632 0.965321 3.754630 3.486321 5.556973 2.684819 1.990118 4.085649 2.623240 3.272348 3.215061 4.297985 4.753843 5.047347 5.921585 4.533033 4.720043 6.731840 5.531367 6.539647 2.340550 4.623441 4.792184 4.293147 2.123022 3.649182 2.858213 3.978599 4.059329 2.841171 5.201432 0.000000 3.997993 8.667619 4.862001 2.120086 3.184826 2.158721 4.450003 4.147632 4.307473 5.987841 4.222842 2.870044 2.964869 4.283099 1.078348 4.711980 5.471148 3.168853 6.095943 6.705103 6.948515 4.852152 3.370937 5.001373 4.887294 6.436929 6.490945 6.461703 3.290716 4.990864 4.689685 2.482026 5.745669 0.000000 4.885177 4.868974 3.495356 4.324131 4.932924 6.424017 4.509757 3.125659 4.803583 5.008252 5.699884 3.079017 2.714528 2.146782 5.405362 3.379225 1.083595 6.151679 3.874371 2.141619 3.375914 2.432676 4.922252 5.845058 4.304944 5.301496 6.004174 4.526546 5.879518 6.609941 5.858268 3.501202 3.900939 5.597757 0.000000 7.835963 11.367689 4.501481 3.195989 2.113867 2.161770 5.445997 5.035950 6.397222 6.509508 4.533240 4.519289 5.487797 6.899510 3.168282 7.925081 7.466951 1.078912 9.244417 8.847595 9.631598 6.053643 6.035532 6.996788 7.177825 6.241301 7.112483 7.270438 4.040910 5.323085 3.980349 5.433901 5.173029 4.193298 6.961018 0.000000 2.842143 2.863329 7.282702 6.865308 8.103931 8.563017 6.390014 6.023924 5.329543 7.017815 7.630277 5.677535 4.656209 3.420905 7.233202 2.153922 3.872428 9.003747 1.081590 3.410533 2.157688 5.347491 5.141850 5.912037 4.461942 7.933072 7.434663 6.445938 7.536328 8.117146 8.418963 4.950118 7.685816 6.642703 4.955960 10.056042 0.000000 5.620732 2.872884 5.622096 6.631504 7.348689 8.751897 6.117776 5.083513 6.046132 6.240270 7.542885 5.265478 4.660826 3.415299 7.624305 3.859660 2.151881 8.573751 3.408240 1.082241 2.154653 4.084390 6.320762 6.919106 5.176787 6.677769 7.072723 5.401669 7.834057 8.274619 7.842661 5.375283 5.754239 7.617400 2.472498 9.409888 4.303614 0.000000 6.597094 9.179489 1.908313 2.058422 1.026836 3.203666 3.529626 2.715993 4.726279 4.415486 3.253835 2.653781 3.836104 4.992919 3.114878 6.197231 5.264348 2.168740 7.367407 6.589075 7.511438 3.639779 4.675482 5.512326 5.275218 4.129056 5.261926 4.974307 3.247998 4.280785 2.684139 4.252435 2.651631 4.094325 4.652384 2.624843 8.290535 7.043103 0.000000 C15H18Cl2N3O(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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4569,-2.2435,1.6047;-5.6049,.5986,-.4037;2.033,1.8319,-1.3915;2.5477,-.8368,-.5896;3.5979,-.297,-1.2617;4.2989,-2.1531,-.3271;1.6219,1.7559,1.0882;1.2171,1.2723,-.3398;.7055,1.06,2.1084;1.3742,3.2762,1.1446;3.0954,1.4795,1.426;1.2426,-.2256,-.5553;.1901,-1.042,-.6539;-1.2232,-.6204,-.5896;3.0141,-1.9654,-.032;-2.0817,-1.1287,.3928;-1.7655,.2656,-1.5299;4.6382,-1.1026,-1.0802;-3.4215,-.7654,.4659;-3.102,.6435,-1.4867;-3.9126,.1245,-.4825;.1847,1.589,-.4897;.8729,-.0195,2.1334;.9023,1.4521,3.1098;-.3508,1.2331,1.8812;2.0586,3.8301,.4936;1.5399,3.6399,2.1621;.3468,3.5256,.8612;3.3029,.4137,1.5452;3.3456,1.9607,2.3754;3.766,1.8854,.6645;.3642,-2.1085,-.765;1.9918,2.7958,-1.3593;2.3915,-2.5976,.5808;-1.1265,.6552,-2.3136;5.6101,-.8985,-1.5017;-4.0605,-1.1627,1.2429;-3.5043,1.327,-2.2231;3.4839,.629,-1.6906; 0.4460517 0.1474556 0.1346952 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= 586 RedAO= T EigKep= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.76D-07 NBFU= 583 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= 601 601 601 601 601 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45291069992 -1742.45291070 1 1.736630159564e+03 -8.050888435794e+03 2.583870283201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 3.10D+02 7.19D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 3.48D+01 8.20D-01. 117 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 3.69D-01 4.30D-02. 117 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 2.00D-03 3.58D-03. 117 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 6.33D-06 2.21D-04. 105 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.30D-08 1.17D-05. 40 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.81D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 2.14D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 733 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.952 -23.238 267.258 -8.486 -38.873 247.855 413.997 -25.197 305.980 -12.068 -56.108 289.058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86156.600S 2024-12-24T02:04:58.000 -101.57734 -101.57295 -19.16246 -14.48146 -14.46324 -14.36977 -10.30457 -10.30377 -10.27173 -10.26781 -10.26377 -10.26187 -10.23020 -10.22792 -10.21360 -10.21104 -10.20699 -10.20459 -10.16764 -10.16663 -10.16511 -9.49207 -9.48749 -7.25660 -7.25208 -7.24695 -7.24652 -7.24238 -7.24193 -1.17385 -1.06310 -0.98385 -0.94377 -0.93137 -0.89556 -0.86113 -0.84431 -0.82468 -0.77949 -0.76774 -0.72929 -0.71033 -0.70584 -0.69858 -0.69476 -0.67847 -0.64715 -0.62017 -0.58974 -0.57716 -0.55822 -0.55579 -0.54381 -0.52942 -0.52057 -0.51033 -0.49425 -0.49158 -0.48002 -0.47408 -0.45924 -0.45597 -0.44691 -0.43949 -0.43055 -0.41154 -0.40190 -0.39922 -0.39433 -0.38988 -0.38252 -0.37943 -0.37810 -0.36781 -0.36435 -0.35607 -0.34815 -0.34374 -0.34245 -0.33672 -0.33428 -0.31592 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1.30261 1.30846 1.31356 1.32125 1.32285 1.34566 1.36103 1.37639 1.39287 1.41500 1.42959 1.44174 1.45556 1.46639 1.46834 1.48096 1.48395 1.49649 1.51418 1.51660 1.52552 1.53167 1.54020 1.54706 1.55562 1.56070 1.56370 1.57584 1.58094 1.59193 1.59355 1.60766 1.61288 1.62306 1.63095 1.64657 1.65831 1.66789 1.67016 1.67413 1.68159 1.69083 1.69254 1.70726 1.71288 1.73081 1.73414 1.73820 1.74250 1.75651 1.76332 1.77083 1.77835 1.79728 1.80626 1.81055 1.82319 1.82544 1.83166 1.85012 1.85446 1.86665 1.89042 1.89866 1.90135 1.90946 1.91272 1.92851 1.94296 1.96021 1.96833 1.98365 2.00061 2.00878 2.01290 2.01719 2.03379 2.04262 2.04825 2.05923 2.06642 2.09237 2.09620 2.10460 2.11355 2.12536 2.13050 2.14802 2.16879 2.18697 2.19269 2.23076 2.23813 2.25331 2.26007 2.27033 2.27240 2.27948 2.30077 2.31049 2.31096 2.34056 2.35932 2.37008 2.39315 2.39759 2.40787 2.41737 2.43348 2.44252 2.44968 2.46044 2.47794 2.48950 2.50784 2.51767 2.52766 2.53103 2.53340 2.54365 2.55047 2.56138 2.56241 2.56674 2.57375 2.58651 2.59566 2.60232 2.60954 2.62188 2.63920 2.65821 2.66129 2.66787 2.68625 2.69237 2.70543 2.71554 2.73425 2.74041 2.74766 2.75845 2.76328 2.76936 2.78336 2.79481 2.81050 2.81260 2.81627 2.81931 2.83123 2.83820 2.85251 2.85582 2.86498 2.87496 2.89543 2.91137 2.91843 2.92176 2.96500 2.98765 2.99726 3.01258 3.03592 3.04095 3.06151 3.08801 3.10033 3.11773 3.13744 3.14007 3.14727 3.16771 3.17398 3.20551 3.22115 3.25402 3.27645 3.30116 3.33962 3.34379 3.35520 3.41494 3.47031 3.49636 3.53773 3.57324 3.59796 3.62425 3.66321 3.71372 3.73225 3.77482 3.77860 3.78347 3.79353 3.81740 3.82324 3.83501 3.84175 3.86187 3.87495 3.88761 3.93091 3.94285 3.99755 4.04877 4.10728 4.13205 4.17523 4.24123 4.28941 4.29885 4.39941 4.45365 4.73904 4.81077 4.84713 5.13693 5.17751 5.42528 5.44729 5.64865 9.76277 9.80602 23.47593 23.70209 23.79605 23.80688 23.86914 23.87544 23.89661 23.91778 23.97156 23.98834 23.99419 24.00703 24.05528 24.13250 24.22701 25.82161 25.94883 26.10044 26.27993 26.57449 26.75019 35.44612 35.48027 35.64781 49.92853 215.75380 215.80549 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 Cl Cl O N N N 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 0.338163 0.399524 -0.323362 0.316246 -0.088872 -0.162937 0.485468 0.012920 -0.648392 -0.543042 -0.672414 -0.743736 -0.904917 0.508526 0.048851 0.287502 -0.489020 0.028516 -0.587400 -0.651953 0.709388 0.197357 0.165153 0.169235 0.171039 0.153614 0.170640 0.159388 0.160370 0.173989 0.177522 0.220504 0.322576 0.230773 0.186446 0.224516 0.204609 0.188578 0.404631 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 Cl Cl O N N N C C C C C C C C C C C C C C C 0.338163 0.399524 -0.000786 0.316246 0.315759 -0.162937 0.485468 0.210278 -0.142964 -0.059400 -0.160533 -0.743736 -0.684413 0.508526 0.279624 0.287502 -0.302575 0.253032 -0.382791 -0.463375 0.709388 1.00000 4.50357776e+00 8.60805139e-01 -1.58480390e+00 3.92952038e+02 -2.32382142e+01 2.67258036e+02 -8.48563208e+00 -3.88726326e+01 2.47855267e+02 -11.2878 -0.0018 -0.0017 0.0010 4.8542 14.7282 32.7556 37.8837 48.9029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8320 37.0431 48.7828 65.1420 79.9478 96.4566 101.7253 142.9638 165.6152 171.3692 182.7381 206.5967 223.4691 239.2686 251.3819 265.1304 279.8273 285.4079 306.3340 316.9007 344.9598 363.8123 372.6090 398.9095 405.8629 431.0561 442.3561 462.1191 485.7445 531.7943 569.9712 601.3628 628.0850 638.6720 655.7260 673.1563 690.8232 704.1044 731.1281 764.2591 799.2945 836.5902 858.8928 880.4310 903.4039 913.3138 929.1715 933.8970 942.2865 952.8326 961.7597 969.5529 978.4518 995.3803 1015.3413 1044.6824 1063.0344 1065.6503 1082.4075 1112.0562 1149.7649 1170.7721 1175.3730 1218.3735 1231.5823 1238.9791 1242.3823 1263.8169 1273.3063 1289.6006 1301.8171 1303.7501 1370.5300 1378.7362 1381.7812 1398.2982 1405.8479 1409.3812 1411.0574 1429.7975 1445.6897 1474.6237 1482.6486 1483.5629 1497.3781 1500.5130 1506.3653 1516.6964 1525.7812 1543.9222 1585.5835 1619.8734 1713.3824 3013.7930 3025.1857 3033.8331 3074.8809 3087.7986 3088.9325 3092.2256 3094.0485 3098.8183 3104.5562 3159.2444 3184.3774 3210.2952 3212.8415 3270.1743 3278.2390 3378.2510 3800.1700 7.2246 5.5990 7.6872 3.4448 4.4884 5.1639 4.3475 6.4048 4.3123 5.9552 1.2934 9.5101 2.4652 1.1943 6.0850 1.4804 2.9486 6.5110 1.9597 3.0693 1.2978 3.6896 2.7532 10.4774 2.3252 2.7537 4.0700 5.1404 4.5519 3.5406 4.1270 3.6995 3.1540 4.9484 3.3292 6.6060 2.4738 1.7117 4.7301 5.1319 2.9651 1.4983 4.8829 1.4437 2.5666 1.4481 1.5831 1.3992 1.6964 1.6161 5.6503 1.2120 1.3597 3.2216 3.1375 1.5241 2.2920 2.6995 2.3523 2.6866 1.4457 1.4504 1.8087 2.0613 1.9785 2.7132 1.9877 2.2718 1.5271 2.4376 5.0100 2.5276 1.4495 1.9365 2.9273 1.2219 1.2373 2.7147 1.9610 1.2510 1.6385 1.0480 1.0464 1.0473 2.1225 1.1536 1.0584 1.0860 3.4216 2.9258 7.2585 6.5724 7.9138 1.0366 1.0357 1.0360 1.1020 1.1012 1.0968 1.0982 1.0943 1.1016 1.1027 1.0895 1.0908 1.0949 1.0939 1.1028 1.1046 1.0903 1.0671 0.0043 0.0045 0.0108 0.0086 0.0169 0.0283 0.0265 0.0771 0.0697 0.1030 0.0254 0.2392 0.0725 0.0403 0.2266 0.0613 0.1360 0.3125 0.1084 0.1816 0.0910 0.2877 0.2252 0.9823 0.2257 0.3015 0.4692 0.6468 0.6328 0.5899 0.7899 0.7883 0.7331 1.1892 0.8434 1.7637 0.6956 0.5000 1.4897 1.7661 1.1161 0.6178 2.1223 0.6594 1.2342 0.7117 0.8053 0.7190 0.8874 0.8645 3.0793 0.6713 0.7669 1.8806 1.9057 0.9800 1.5260 1.8062 1.6238 1.9575 1.1261 1.1714 1.4722 1.8028 1.7682 2.4540 1.8077 2.1379 1.4588 2.3885 5.0025 2.5313 1.6042 2.1689 3.2931 1.4076 1.4408 3.1771 2.3005 1.5068 2.0177 1.3427 1.3552 1.3581 2.8039 1.5303 1.4150 1.4719 4.6931 4.1090 10.7516 10.1610 13.6881 5.5472 5.5848 5.6184 6.1391 6.1862 6.1656 6.1868 6.1725 6.2323 6.2621 6.4067 6.5172 6.6483 6.6530 6.9485 6.9943 7.3312 9.0791 0.0040 0.3141 0.4367 0.4533 0.1862 2.7856 7.0338 1.6052 6.6098 0.1576 112.3197 12.1036 13.8876 58.3733 26.5611 6.8284 19.4211 4.0975 2.5490 25.9736 0.7488 1.8759 3.6839 6.9611 1.1041 2.7362 6.0086 15.0208 8.2943 1.5959 14.7058 5.2029 47.5724 25.8565 79.9647 8.4937 27.1016 59.8944 32.8701 79.0715 4.8953 36.5029 63.4469 26.4241 4.4073 17.6990 47.4085 2.0363 4.0312 4.7289 11.6445 0.1102 2.0067 13.5296 110.6610 16.7964 3.3230 76.2000 97.0176 79.3795 141.4504 14.8780 100.7354 40.9375 41.2469 5.3755 33.4430 38.4951 3.0720 1.7078 7.0282 6.8034 14.6392 72.4732 165.6038 12.0080 12.4729 15.6290 44.4000 7.5367 6.2980 1.9102 0.4091 5.8341 143.9547 1.1574 13.5191 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14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 326.08269 0.99991 0.01162 0.00599 -0.01197 0.998 0.06201 -0.00526 -0.06207 0.99806 asymmetric 1 0.02141 0.00708 0.00646 0.44605 0.14746 0.13470 818135.1 45.80 53.30 70.19 93.72 115.03 138.78 146.36 205.69 238.28 246.56 262.92 297.25 321.52 344.25 361.68 381.46 402.61 410.64 440.75 455.95 496.32 523.44 536.10 573.94 583.95 620.19 636.45 664.89 698.88 765.13 820.06 865.23 903.67 918.91 943.44 968.52 993.94 1013.05 1051.93 1099.60 1150.01 1203.67 1235.76 1266.74 1299.80 1314.05 1336.87 1343.67 1355.74 1370.91 1383.76 1394.97 1407.77 1432.13 1460.85 1503.07 1529.47 1533.23 1557.34 1600.00 1654.26 1684.48 1691.10 1752.97 1771.97 1782.61 1787.51 1818.35 1832.00 1855.45 1873.02 1875.81 1971.89 1983.69 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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 -1742.4529107 4.809E-9 8.52E-6 0.3116112 0.3321464 -1742.1207643 -1742.1198201 -1742.1909292 13.1384286,-4.831489,-8.3069396,-4.6339513,8.9603,-1.3249474 C01 [X(C15H18Cl2N3O1)] 4.5490749 -0.91319 1.4166169 -0.2550207 -0.1919032 0.1653528 -0.2011566 -0.5213592 0.4254841 0.1583021 0.4316053 -0.4931336 -1.1449828 -0.2710479 0.0021079 -0.2976615 -0.1787017 0.030019 -0.0335346 0.0142509 -0.1089193 -0.8559682 0.0825307 -0.1972659 0.3275042 -0.9498825 0.2608104 -0.2517781 0.2303134 -1.0392117 -0.6544694 -0.3248985 0.0382655 -0.5098991 -0.2546438 -0.1382533 0.1254732 -0.1676782 0.059293 0.1400029 -0.0891401 0.1056323 -0.3260015 -0.8196916 0.2748274 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0.0950178 -0.0005612 0.0341218 0.0210585 0.0107141 -0.0499812 0.039291 -0.1010805 -0.1436478 -0.1564421 -0.0913123 0.0713313 -0.0380404 0.0278823 0.005708 0.0766074 0.0285317 0.0740089 0.0200812 -0.038551 0.0009829 -0.0892958 -0.1992021 0.0167258 -0.0038669 0.0231944 0.1063535 0.0432488 0.0091654 0.0395253 0.0220452 0.0528622 -0.1072548 0.089763 -0.1070652 -0.1356216 -0.0677792 0.0392208 -0.0863199 0.0552052 0.0573402 0.0730881 -0.1365843 0.0783817 -0.0156524 -0.0182193 -0.0411054 0.0006367 -0.067543 0.0395203 -0.035029 0.0336115 0.0227987 0.2113543 0.3317035 -0.039074 -0.0509022 -0.0204692 0.3549394 -0.0491414 -0.0611789 -0.0613824 0.465925 0.1252449 -0.0327839 -0.0054859 0.0081603 0.2126508 -0.0117654 -0.0139352 -0.0126403 0.1884021 0.0416531 0.0099176 -0.0666548 0.018253 0.1166535 0.0587595 -0.0697644 0.0643926 0.0821157 0.2115308 0.0134582 0.002427 -0.0056623 0.1491185 0.016236 0.0552195 0.0246773 0.1815427 0.0929717 0.0068839 -0.0281034 0.0032943 0.1509024 0.0456326 -0.0313649 0.0474636 0.1189382 0.0855132 -0.0476265 0.0331102 -0.0576901 0.1086109 0.0728988 0.0145686 0.0740777 0.1061175 0.4447588 0.1574166 0.0229443 0.1550212 0.7723492 -0.0317973 0.0162982 -0.0909605 0.455514 393.0326711|22.6414194|271.798864|6.1125857|-38.109165|243.2338051 0.000002607 0.000002459 0.000013779 0.000008189 0.000009217 -0.000004375 -0.000000041 -0.000008856 0.000006392 -0.000035285 -0.000003556 0.000002421 0.000035097 0.000008293 -0.000010052 -0.000009193 -0.000012136 0.000007079 0.000005169 -0.000004003 -0.000011451 -0.000013176 0.000003790 -0.000006776 -0.000005498 0.000009510 -0.000004833 -0.000008956 0.000005618 -0.000008843 0.000001785 0.000002049 -0.000002211 0.000021709 -0.000005230 0.000000961 -0.000005602 -0.000007403 0.000002285 -0.000004150 0.000002308 0.000001436 0.000020567 -0.000003073 0.000017435 0.000003083 0.000007794 0.000000873 -0.000002006 -0.000000894 -0.000004183 -0.000002419 -0.000020159 0.000021192 0.000006633 0.000004304 0.000008237 0.000002451 0.000000030 -0.000004337 -0.000006263 0.000004174 -0.000003694 0.000001332 -0.000000950 -0.000001294 0.000004175 0.000005892 0.000005226 0.000000070 0.000008922 -0.000000344 0.000001178 0.000007803 -0.000002314 0.000001217 0.000003313 -0.000011825 -0.000001848 0.000006958 -0.000007848 -0.000002470 0.000003802 -0.000011990 0.000001041 -0.000001486 0.000000445 -0.000003497 0.000006041 -0.000002894 -0.000003781 -0.000002250 -0.000000582 0.000003996 -0.000002314 0.000006146 -0.000006043 -0.000009546 -0.000008990 0.000002104 -0.000002406 0.000011975 -0.000001626 -0.000005131 -0.000002850 0.000002538 -0.000012076 0.000004315 0.000002637 0.000009407 0.000001580 -0.000003983 -0.000000948 -0.000005411 -0.000011743 -0.000009267 0.000005320 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; 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 diniconazole_E CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 14.2400000 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 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 607 A 586 A 586 934 607 85 85 1987.9909477999 39 39 39 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 -0.0507851806 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414552 0.000000 6.145354 7.799604 0.000000 4.778156 8.280092 2.833708 0.000000 6.128335 9.286034 2.645394 1.358692 0.000000 6.072016 10.279265 4.706144 2.206431 2.193178 0.000000 5.073595 7.469429 2.514615 3.223971 3.693297 4.944644 0.000000 4.826249 6.855540 1.443861 2.506212 2.996768 4.607705 1.561013 0.000000 3.980304 6.807671 3.821924 3.777690 4.643814 5.400804 1.537871 2.510077 0.000000 6.220473 7.633796 2.991874 4.615315 4.847918 6.340121 1.541393 2.498703 2.507535 0.000000 5.883524 8.934123 3.031660 3.118938 3.260648 4.209242 1.536720 2.586234 2.520568 2.503947 0.000000 4.003116 6.898602 2.357363 1.441536 2.460010 3.620553 2.602114 1.513524 3.006054 3.894764 3.203961 0.000000 3.042663 6.028002 3.492778 2.367353 3.540838 4.268875 3.593512 2.551392 3.509213 4.825319 4.373156 1.335671 0.000000 2.739378 4.551960 4.154406 3.777051 4.878432 5.736826 4.068933 3.098356 3.717866 4.993707 5.207853 2.497401 1.476239 0.000000 4.769260 8.999961 4.150929 1.342456 2.153274 1.331579 4.128021 3.715688 4.366211 5.616712 3.741561 2.537494 3.035479 4.480414 0.000000 1.761259 4.003848 5.373940 4.741494 5.973886 6.502305 4.745670 4.145348 3.937267 5.649036 5.888314 3.572884 2.502882 1.400202 5.181475 0.000000 4.027016 4.015057 4.111028 4.550027 5.399481 6.638777 4.533204 3.365394 4.469231 5.106295 5.817102 3.199948 2.510294 1.401177 5.483172 2.396008 0.000000 6.757265 10.405427 3.936428 2.163677 1.328200 1.336356 4.687272 4.229888 5.505480 5.897197 3.915154 3.546088 4.468849 5.901573 2.116810 6.879501 6.563610 0.000000 2.709435 2.717413 6.320356 6.062185 7.244023 7.884066 5.672764 5.130138 4.802244 6.308249 6.959204 4.804976 3.791329 2.442895 6.565363 1.390037 2.790846 8.213536 0.000000 4.538538 2.727513 5.271575 5.908934 6.769390 7.996223 5.493930 4.512881 5.253120 5.821628 6.898579 4.527555 3.791162 2.435666 6.806577 2.777448 1.389648 7.945139 2.428988 0.000000 3.999278 1.759252 6.252293 6.532287 7.562579 8.522915 5.979931 5.258526 5.377213 6.366400 7.388495 5.167576 4.268772 2.792735 7.249087 2.385078 2.393157 8.659030 1.390202 1.390989 0.000000 4.665802 5.874361 2.070769 3.387910 3.975246 5.563823 2.140859 1.090255 2.702100 2.632981 3.486243 2.101426 2.636120 2.621717 4.565984 3.647089 2.576149 5.237035 4.411483 3.562383 4.351185 0.000000 3.264041 6.984339 4.146998 3.299610 4.362194 4.726910 2.192103 2.811329 1.092670 3.477128 2.772445 2.721728 3.046436 3.488427 3.613822 3.604141 4.523492 5.067275 4.666751 5.417069 5.455689 3.152989 0.000000 4.635616 7.444255 4.656589 4.651027 5.425426 6.028846 2.167272 3.468570 1.093289 2.722505 2.765034 4.045134 4.570948 4.743247 5.099955 4.790309 5.481954 6.167610 5.531964 6.149494 6.152267 3.672911 1.766321 0.000000 3.658770 5.764441 4.092875 4.334856 5.273668 6.161430 2.189550 2.719013 1.094227 2.773595 3.484863 3.256267 3.449033 3.209571 5.021269 3.284715 3.817494 6.254268 3.927592 4.388585 4.416146 2.456632 1.769190 1.768524 0.000000 7.105123 8.365266 2.747140 4.815862 4.741631 6.441388 2.201523 2.818678 3.480275 1.095016 2.733084 4.267861 5.342830 5.634755 5.897185 6.460833 5.605718 5.784680 7.152026 6.380308 7.095073 3.082397 4.349040 3.719754 3.804709 0.000000 6.626170 8.178047 4.017401 5.350554 5.608616 6.882417 2.170150 3.459614 2.712024 1.093173 2.762045 4.734375 5.627805 5.775481 6.197291 6.243855 5.995167 6.527124 6.848276 6.621105 7.005804 3.615916 3.719781 2.468017 3.073513 1.757607 0.000000 6.090082 6.752019 3.284273 5.097033 5.448754 7.019955 2.193082 2.697664 2.786304 1.094618 3.472835 4.108588 4.814939 4.664651 6.169564 5.270626 4.561449 6.603480 5.724427 5.070832 5.613861 2.366846 3.803018 3.108726 2.604398 1.777191 1.768838 0.000000 5.451629 9.120391 3.499711 2.586811 2.910427 3.329610 2.199069 2.939509 2.735241 3.474779 1.092298 3.010899 4.079797 5.109987 2.868969 5.718498 5.930151 3.312844 6.911757 7.090024 7.500571 3.904516 2.537394 3.047798 3.759530 3.784956 3.727891 4.346333 0.000000 6.429070 9.470477 3.991117 4.153783 4.288243 5.013568 2.160991 3.518016 2.802259 2.670567 1.093423 4.217955 5.305659 6.027152 4.617274 6.552131 6.651903 4.795394 7.541266 7.630372 8.013758 4.282333 3.177029 2.601429 3.799612 2.948310 2.475085 3.706068 1.756167 0.000000 6.723845 9.518947 2.689464 3.235299 2.915633 4.192453 2.189323 2.807307 3.483209 2.808096 1.092845 3.508751 4.805678 5.722152 3.984789 6.584360 6.167335 3.568282 7.663256 7.303385 7.960952 3.774324 3.762393 3.790470 4.342123 2.593519 3.205734 3.797402 1.776442 1.763425 0.000000 2.991652 6.564214 4.324844 2.532943 3.739730 3.959268 4.466511 3.512592 4.290952 5.801863 5.013332 2.088313 1.086281 2.182847 2.753156 2.877992 3.279759 4.402102 4.201181 4.484316 4.832871 3.712049 3.608773 5.289758 4.322025 6.302574 6.557000 5.864152 4.509409 5.942149 5.437529 0.000000 6.787776 7.965632 0.965321 3.754630 3.486321 5.556973 2.684819 1.990118 4.085649 2.623240 3.272348 3.215061 4.297985 4.753843 5.047347 5.921585 4.533033 4.720043 6.731840 5.531367 6.539647 2.340550 4.623441 4.792184 4.293147 2.123022 3.649182 2.858213 3.978599 4.059329 2.841171 5.201432 0.000000 3.997993 8.667619 4.862001 2.120086 3.184826 2.158721 4.450003 4.147632 4.307473 5.987841 4.222842 2.870044 2.964869 4.283099 1.078348 4.711980 5.471148 3.168853 6.095943 6.705103 6.948515 4.852152 3.370937 5.001373 4.887294 6.436929 6.490945 6.461703 3.290716 4.990864 4.689685 2.482026 5.745669 0.000000 4.885177 4.868974 3.495356 4.324131 4.932924 6.424017 4.509757 3.125659 4.803583 5.008252 5.699884 3.079017 2.714528 2.146782 5.405362 3.379225 1.083595 6.151679 3.874371 2.141619 3.375914 2.432676 4.922252 5.845058 4.304944 5.301496 6.004174 4.526546 5.879518 6.609941 5.858268 3.501202 3.900939 5.597757 0.000000 7.835963 11.367689 4.501481 3.195989 2.113867 2.161770 5.445997 5.035950 6.397222 6.509508 4.533240 4.519289 5.487797 6.899510 3.168282 7.925081 7.466951 1.078912 9.244417 8.847595 9.631598 6.053643 6.035532 6.996788 7.177825 6.241301 7.112483 7.270438 4.040910 5.323085 3.980349 5.433901 5.173029 4.193298 6.961018 0.000000 2.842143 2.863329 7.282702 6.865308 8.103931 8.563017 6.390014 6.023924 5.329543 7.017815 7.630277 5.677535 4.656209 3.420905 7.233202 2.153922 3.872428 9.003747 1.081590 3.410533 2.157688 5.347491 5.141850 5.912037 4.461942 7.933072 7.434663 6.445938 7.536328 8.117146 8.418963 4.950118 7.685816 6.642703 4.955960 10.056042 0.000000 5.620732 2.872884 5.622096 6.631504 7.348689 8.751897 6.117776 5.083513 6.046132 6.240270 7.542885 5.265478 4.660826 3.415299 7.624305 3.859660 2.151881 8.573751 3.408240 1.082241 2.154653 4.084390 6.320762 6.919106 5.176787 6.677769 7.072723 5.401669 7.834057 8.274619 7.842661 5.375283 5.754239 7.617400 2.472498 9.409888 4.303614 0.000000 6.597094 9.179489 1.908313 2.058422 1.026836 3.203666 3.529626 2.715993 4.726279 4.415486 3.253835 2.653781 3.836104 4.992919 3.114878 6.197231 5.264348 2.168740 7.367407 6.589075 7.511438 3.639779 4.675482 5.512326 5.275218 4.129056 5.261926 4.974307 3.247998 4.280785 2.684139 4.252435 2.651631 4.094325 4.652384 2.624843 8.290535 7.043103 0.000000 C15H18Cl2N3O(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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4569,-2.2435,1.6047;-5.6049,.5986,-.4037;2.033,1.8319,-1.3915;2.5477,-.8368,-.5896;3.5979,-.297,-1.2617;4.2989,-2.1531,-.3271;1.6219,1.7559,1.0882;1.2171,1.2723,-.3398;.7055,1.06,2.1084;1.3742,3.2762,1.1446;3.0954,1.4795,1.426;1.2426,-.2256,-.5553;.1901,-1.042,-.6539;-1.2232,-.6204,-.5896;3.0141,-1.9654,-.032;-2.0817,-1.1287,.3928;-1.7655,.2656,-1.5299;4.6382,-1.1026,-1.0802;-3.4215,-.7654,.4659;-3.102,.6435,-1.4867;-3.9126,.1245,-.4825;.1847,1.589,-.4897;.8729,-.0195,2.1334;.9023,1.4521,3.1098;-.3508,1.2331,1.8812;2.0586,3.8301,.4936;1.5399,3.6399,2.1621;.3468,3.5256,.8612;3.3029,.4137,1.5452;3.3456,1.9607,2.3754;3.766,1.8854,.6645;.3642,-2.1085,-.765;1.9918,2.7958,-1.3593;2.3915,-2.5976,.5808;-1.1265,.6552,-2.3136;5.6101,-.8985,-1.5017;-4.0605,-1.1627,1.2429;-3.5043,1.327,-2.2231;3.4839,.629,-1.6906; 0.4460517 0.1474556 0.1346952 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= 586 RedAO= T EigKep= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.76D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45291070016 -1742.45291070 1 1.736630159139e+03 -8.050888436223e+03 2.583870284055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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. PT719.200S 2024-12-24T02:06:30.000 -101.57734 -101.57295 -19.16246 -14.48146 -14.46324 -14.36977 -10.30457 -10.30377 -10.27173 -10.26781 -10.26377 -10.26187 -10.23020 -10.22792 -10.21360 -10.21104 -10.20699 -10.20459 -10.16764 -10.16663 -10.16511 -9.49207 -9.48749 -7.25660 -7.25208 -7.24695 -7.24652 -7.24238 -7.24193 -1.17385 -1.06310 -0.98385 -0.94377 -0.93137 -0.89556 -0.86113 -0.84431 -0.82468 -0.77949 -0.76774 -0.72929 -0.71033 -0.70584 -0.69858 -0.69476 -0.67847 -0.64715 -0.62017 -0.58974 -0.57716 -0.55822 -0.55579 -0.54381 -0.52942 -0.52057 -0.51033 -0.49425 -0.49158 -0.48002 -0.47408 -0.45924 -0.45597 -0.44691 -0.43949 -0.43055 -0.41154 -0.40190 -0.39922 -0.39433 -0.38988 -0.38252 -0.37943 -0.37810 -0.36781 -0.36435 -0.35607 -0.34815 -0.34374 -0.34245 -0.33672 -0.33428 -0.31592 -0.30372 -0.28120 -0.26567 -0.09243 -0.05879 -0.04925 -0.03249 -0.02113 -0.01665 -0.01084 0.00070 0.00353 0.01093 0.01373 0.02180 0.02490 0.02988 0.03109 0.03359 0.03949 0.04025 0.04254 0.04911 0.05406 0.05836 0.06068 0.06150 0.06763 0.07327 0.07511 0.07884 0.08607 0.08788 0.09366 0.09683 0.09832 0.09963 0.10180 0.10348 0.10599 0.11077 0.11341 0.11914 0.12090 0.12351 0.12655 0.13000 0.13502 0.13878 0.14055 0.14250 0.14499 0.14811 0.15158 0.15574 0.16060 0.16101 0.16391 0.16543 0.16820 0.17173 0.17302 0.18345 0.18576 0.18767 0.18958 0.19259 0.19278 0.19532 0.19723 0.19876 0.19966 0.20457 0.20735 0.21049 0.21146 0.21842 0.22182 0.22360 0.22557 0.22836 0.23113 0.23266 0.23715 0.23976 0.24395 0.24574 0.24795 0.25133 0.25389 0.25520 0.25659 0.26211 0.26515 0.26892 0.27114 0.27420 0.27743 0.28033 0.28088 0.29035 0.29146 0.29501 0.29868 0.30438 0.30922 0.31250 0.31724 0.31834 0.33007 0.33387 0.33529 0.33661 0.34276 0.34930 0.35620 0.36110 0.36796 0.37521 0.38520 0.38627 0.39085 0.40963 0.41125 0.41496 0.42408 0.42724 0.43081 0.43549 0.44785 0.45812 0.46154 0.46547 0.47525 0.48216 0.49406 0.49575 0.50304 0.50623 0.51780 0.52523 0.53549 0.53741 0.54972 0.55634 0.55688 0.56367 0.56746 0.57310 0.57820 0.58102 0.58559 0.59130 0.59965 0.60609 0.60686 0.61716 0.61947 0.62967 0.63246 0.64300 0.64600 0.64913 0.65350 0.65912 0.66234 0.66581 0.67156 0.67541 0.68183 0.68737 0.69032 0.69388 0.70431 0.70586 0.70978 0.71137 0.71591 0.72383 0.73391 0.73599 0.73771 0.74812 0.75587 0.76775 0.77282 0.78200 0.78856 0.79611 0.80010 0.81288 0.82382 0.83044 0.83493 0.84020 0.84334 0.84985 0.85244 0.85448 0.86016 0.86829 0.87436 0.88014 0.88393 0.88969 0.89106 0.89914 0.90811 0.91460 0.92036 0.92237 0.93348 0.93889 0.94670 0.95357 0.95537 0.96959 0.97283 0.98889 0.99238 1.00287 1.01169 1.01874 1.03346 1.03870 1.04504 1.05706 1.06543 1.08325 1.09118 1.09940 1.10989 1.12528 1.12822 1.14378 1.14771 1.15514 1.18143 1.19544 1.19979 1.20838 1.21891 1.23220 1.23374 1.24184 1.25010 1.26110 1.29581 1.30261 1.30846 1.31356 1.32125 1.32285 1.34566 1.36103 1.37639 1.39287 1.41500 1.42959 1.44174 1.45556 1.46639 1.46834 1.48096 1.48395 1.49649 1.51418 1.51660 1.52552 1.53167 1.54020 1.54706 1.55562 1.56070 1.56370 1.57584 1.58094 1.59193 1.59355 1.60766 1.61288 1.62306 1.63095 1.64657 1.65831 1.66789 1.67016 1.67413 1.68159 1.69083 1.69254 1.70726 1.71288 1.73081 1.73414 1.73820 1.74250 1.75651 1.76332 1.77083 1.77835 1.79728 1.80626 1.81055 1.82319 1.82544 1.83166 1.85012 1.85446 1.86665 1.89042 1.89866 1.90135 1.90946 1.91272 1.92851 1.94296 1.96021 1.96833 1.98365 2.00061 2.00878 2.01290 2.01719 2.03379 2.04262 2.04825 2.05923 2.06642 2.09237 2.09620 2.10460 2.11355 2.12536 2.13050 2.14802 2.16879 2.18697 2.19269 2.23076 2.23813 2.25331 2.26007 2.27033 2.27240 2.27948 2.30077 2.31049 2.31096 2.34056 2.35932 2.37008 2.39315 2.39759 2.40787 2.41737 2.43348 2.44252 2.44968 2.46044 2.47794 2.48950 2.50784 2.51767 2.52766 2.53103 2.53340 2.54365 2.55047 2.56138 2.56241 2.56674 2.57375 2.58651 2.59566 2.60232 2.60954 2.62188 2.63920 2.65821 2.66129 2.66787 2.68625 2.69237 2.70543 2.71554 2.73425 2.74041 2.74766 2.75845 2.76328 2.76936 2.78336 2.79481 2.81050 2.81260 2.81627 2.81931 2.83123 2.83820 2.85251 2.85582 2.86498 2.87496 2.89543 2.91137 2.91843 2.92176 2.96500 2.98765 2.99726 3.01258 3.03592 3.04095 3.06151 3.08801 3.10033 3.11773 3.13744 3.14007 3.14727 3.16771 3.17398 3.20551 3.22115 3.25402 3.27645 3.30116 3.33962 3.34379 3.35520 3.41494 3.47031 3.49636 3.53773 3.57324 3.59796 3.62425 3.66321 3.71372 3.73225 3.77482 3.77860 3.78347 3.79353 3.81740 3.82324 3.83501 3.84175 3.86187 3.87495 3.88761 3.93091 3.94285 3.99755 4.04877 4.10728 4.13205 4.17523 4.24123 4.28941 4.29885 4.39941 4.45365 4.73904 4.81077 4.84713 5.13693 5.17751 5.42528 5.44729 5.64865 9.76277 9.80602 23.47593 23.70209 23.79605 23.80688 23.86914 23.87544 23.89661 23.91778 23.97156 23.98834 23.99419 24.00703 24.05528 24.13250 24.22701 25.82161 25.94883 26.10044 26.27993 26.57449 26.75019 35.44612 35.48027 35.64781 49.92853 215.75380 215.80549 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 Cl Cl O N N N 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 0.338162 0.399524 -0.323362 0.316246 -0.088872 -0.162938 0.485468 0.012920 -0.648392 -0.543042 -0.672414 -0.743736 -0.904917 0.508527 0.048851 0.287502 -0.489020 0.028516 -0.587400 -0.651953 0.709388 0.197357 0.165153 0.169235 0.171039 0.153614 0.170640 0.159388 0.160370 0.173989 0.177522 0.220504 0.322576 0.230773 0.186446 0.224516 0.204609 0.188578 0.404631 1.00000 11.4470 2.1879 -4.0282 12.3307 -100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521 16.9286 -6.6417 -10.2869 5.6466 -13.1049 -2.2521 223.8175 36.6968 -13.0489 15.4985 24.4866 -71.6598 25.6401 10.8587 -8.0952 10.0519 -6833.9125 -1947.1268 -1178.5462 155.7137 -494.5943 114.5938 -70.9026 -43.4090 -31.1168 -1661.2776 -1302.2847 -501.5229 -24.4818 -11.1365 -9.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4529107 RMSD=6.529e-09 Dipole=4.5490752,-0.9131894,1.4166168 Quadrupole=13.138422,-4.8314844,-8.3069376,-4.6339552,8.9603019,-1.3249448 PG=C01 [X(C15H18Cl2N3O1)] 0 -1.4374306225 2.2346572814 -1.4556377137 0 -5.5137511874 -0.7438573087 0.5012574767 0 2.1548242567 -1.9731042232 1.2194005091 0 2.6322658307 0.7392852606 0.5523983974 0 3.7031495043 0.1711778218 1.1659997816 0 4.368050505 2.0809113201 0.3169687634 0 1.6776908776 -1.764240311 -1.2406822254 0 1.3080794555 -1.3627010636 0.2218203277 0 0.7303509962 -1.0202325636 -2.1967397219 0 1.4375723093 -3.2809567102 -1.3741258287 0 3.1399662655 -1.4588626995 -1.6012402474 0 1.3303680262 0.121264039 0.5186465883 0 0.2760649663 0.9232849366 0.6895969756 0 -1.135904511 0.495405541 0.639183186 0 3.0769946474 1.9001576475 0.0456653756 0 -2.0232386949 1.050452612 -0.2909390531 0 -1.6478018408 -0.4447951164 1.5432185164 0 4.7334356257 0.9931987563 1.0019663595 0 -3.3622764715 0.6819055203 -0.3488552991 0 -2.9827856162 -0.829633726 1.5142653911 0 -3.8227746849 -0.2622841016 0.5616983843 0 0.2818978712 -1.6947163819 0.3811090201 0 0.8906874268 0.0601901254 -2.166638572 0 0.9028627087 -1.3553876384 -3.2229906255 0 -0.3185054036 -1.213293039 -1.9518699075 0 2.1422990314 -3.8646819989 -0.7727233129 0 1.5783035675 -3.5871009676 -2.4140760822 0 0.4194892599 -3.5531249266 -1.0781183806 0 3.3379445712 -0.386671901 -1.6670222001 0 3.3677317686 -1.8853922828 -2.5819384021 0 3.8329452612 -1.9009305127 -0.881055901 0 0.4466634572 1.9833275593 0.8545577163 0 2.118562808 -2.9340723877 1.1353183699 0 2.4346258495 2.5604346194 -0.514897315 0 -0.9859997761 -0.8720441091 2.2872978913 0 5.7174269852 0.7734256637 1.3860405113 0 -4.0240519737 1.1164567934 -1.0857785003 0 -3.3613072371 -1.5553703025 2.2222724833 0 3.6060074756 -0.7777229737 1.5461867271 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; 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 diniconazole_E CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 14.2400000 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 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 607 A 586 A 586 934 607 85 85 1987.9909477999 39 39 39 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 -0.0507851806 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414552 0.000000 6.145354 7.799604 0.000000 4.778156 8.280092 2.833708 0.000000 6.128335 9.286034 2.645394 1.358692 0.000000 6.072016 10.279265 4.706144 2.206431 2.193178 0.000000 5.073595 7.469429 2.514615 3.223971 3.693297 4.944644 0.000000 4.826249 6.855540 1.443861 2.506212 2.996768 4.607705 1.561013 0.000000 3.980304 6.807671 3.821924 3.777690 4.643814 5.400804 1.537871 2.510077 0.000000 6.220473 7.633796 2.991874 4.615315 4.847918 6.340121 1.541393 2.498703 2.507535 0.000000 5.883524 8.934123 3.031660 3.118938 3.260648 4.209242 1.536720 2.586234 2.520568 2.503947 0.000000 4.003116 6.898602 2.357363 1.441536 2.460010 3.620553 2.602114 1.513524 3.006054 3.894764 3.203961 0.000000 3.042663 6.028002 3.492778 2.367353 3.540838 4.268875 3.593512 2.551392 3.509213 4.825319 4.373156 1.335671 0.000000 2.739378 4.551960 4.154406 3.777051 4.878432 5.736826 4.068933 3.098356 3.717866 4.993707 5.207853 2.497401 1.476239 0.000000 4.769260 8.999961 4.150929 1.342456 2.153274 1.331579 4.128021 3.715688 4.366211 5.616712 3.741561 2.537494 3.035479 4.480414 0.000000 1.761259 4.003848 5.373940 4.741494 5.973886 6.502305 4.745670 4.145348 3.937267 5.649036 5.888314 3.572884 2.502882 1.400202 5.181475 0.000000 4.027016 4.015057 4.111028 4.550027 5.399481 6.638777 4.533204 3.365394 4.469231 5.106295 5.817102 3.199948 2.510294 1.401177 5.483172 2.396008 0.000000 6.757265 10.405427 3.936428 2.163677 1.328200 1.336356 4.687272 4.229888 5.505480 5.897197 3.915154 3.546088 4.468849 5.901573 2.116810 6.879501 6.563610 0.000000 2.709435 2.717413 6.320356 6.062185 7.244023 7.884066 5.672764 5.130138 4.802244 6.308249 6.959204 4.804976 3.791329 2.442895 6.565363 1.390037 2.790846 8.213536 0.000000 4.538538 2.727513 5.271575 5.908934 6.769390 7.996223 5.493930 4.512881 5.253120 5.821628 6.898579 4.527555 3.791162 2.435666 6.806577 2.777448 1.389648 7.945139 2.428988 0.000000 3.999278 1.759252 6.252293 6.532287 7.562579 8.522915 5.979931 5.258526 5.377213 6.366400 7.388495 5.167576 4.268772 2.792735 7.249087 2.385078 2.393157 8.659030 1.390202 1.390989 0.000000 4.665802 5.874361 2.070769 3.387910 3.975246 5.563823 2.140859 1.090255 2.702100 2.632981 3.486243 2.101426 2.636120 2.621717 4.565984 3.647089 2.576149 5.237035 4.411483 3.562383 4.351185 0.000000 3.264041 6.984339 4.146998 3.299610 4.362194 4.726910 2.192103 2.811329 1.092670 3.477128 2.772445 2.721728 3.046436 3.488427 3.613822 3.604141 4.523492 5.067275 4.666751 5.417069 5.455689 3.152989 0.000000 4.635616 7.444255 4.656589 4.651027 5.425426 6.028846 2.167272 3.468570 1.093289 2.722505 2.765034 4.045134 4.570948 4.743247 5.099955 4.790309 5.481954 6.167610 5.531964 6.149494 6.152267 3.672911 1.766321 0.000000 3.658770 5.764441 4.092875 4.334856 5.273668 6.161430 2.189550 2.719013 1.094227 2.773595 3.484863 3.256267 3.449033 3.209571 5.021269 3.284715 3.817494 6.254268 3.927592 4.388585 4.416146 2.456632 1.769190 1.768524 0.000000 7.105123 8.365266 2.747140 4.815862 4.741631 6.441388 2.201523 2.818678 3.480275 1.095016 2.733084 4.267861 5.342830 5.634755 5.897185 6.460833 5.605718 5.784680 7.152026 6.380308 7.095073 3.082397 4.349040 3.719754 3.804709 0.000000 6.626170 8.178047 4.017401 5.350554 5.608616 6.882417 2.170150 3.459614 2.712024 1.093173 2.762045 4.734375 5.627805 5.775481 6.197291 6.243855 5.995167 6.527124 6.848276 6.621105 7.005804 3.615916 3.719781 2.468017 3.073513 1.757607 0.000000 6.090082 6.752019 3.284273 5.097033 5.448754 7.019955 2.193082 2.697664 2.786304 1.094618 3.472835 4.108588 4.814939 4.664651 6.169564 5.270626 4.561449 6.603480 5.724427 5.070832 5.613861 2.366846 3.803018 3.108726 2.604398 1.777191 1.768838 0.000000 5.451629 9.120391 3.499711 2.586811 2.910427 3.329610 2.199069 2.939509 2.735241 3.474779 1.092298 3.010899 4.079797 5.109987 2.868969 5.718498 5.930151 3.312844 6.911757 7.090024 7.500571 3.904516 2.537394 3.047798 3.759530 3.784956 3.727891 4.346333 0.000000 6.429070 9.470477 3.991117 4.153783 4.288243 5.013568 2.160991 3.518016 2.802259 2.670567 1.093423 4.217955 5.305659 6.027152 4.617274 6.552131 6.651903 4.795394 7.541266 7.630372 8.013758 4.282333 3.177029 2.601429 3.799612 2.948310 2.475085 3.706068 1.756167 0.000000 6.723845 9.518947 2.689464 3.235299 2.915633 4.192453 2.189323 2.807307 3.483209 2.808096 1.092845 3.508751 4.805678 5.722152 3.984789 6.584360 6.167335 3.568282 7.663256 7.303385 7.960952 3.774324 3.762393 3.790470 4.342123 2.593519 3.205734 3.797402 1.776442 1.763425 0.000000 2.991652 6.564214 4.324844 2.532943 3.739730 3.959268 4.466511 3.512592 4.290952 5.801863 5.013332 2.088313 1.086281 2.182847 2.753156 2.877992 3.279759 4.402102 4.201181 4.484316 4.832871 3.712049 3.608773 5.289758 4.322025 6.302574 6.557000 5.864152 4.509409 5.942149 5.437529 0.000000 6.787776 7.965632 0.965321 3.754630 3.486321 5.556973 2.684819 1.990118 4.085649 2.623240 3.272348 3.215061 4.297985 4.753843 5.047347 5.921585 4.533033 4.720043 6.731840 5.531367 6.539647 2.340550 4.623441 4.792184 4.293147 2.123022 3.649182 2.858213 3.978599 4.059329 2.841171 5.201432 0.000000 3.997993 8.667619 4.862001 2.120086 3.184826 2.158721 4.450003 4.147632 4.307473 5.987841 4.222842 2.870044 2.964869 4.283099 1.078348 4.711980 5.471148 3.168853 6.095943 6.705103 6.948515 4.852152 3.370937 5.001373 4.887294 6.436929 6.490945 6.461703 3.290716 4.990864 4.689685 2.482026 5.745669 0.000000 4.885177 4.868974 3.495356 4.324131 4.932924 6.424017 4.509757 3.125659 4.803583 5.008252 5.699884 3.079017 2.714528 2.146782 5.405362 3.379225 1.083595 6.151679 3.874371 2.141619 3.375914 2.432676 4.922252 5.845058 4.304944 5.301496 6.004174 4.526546 5.879518 6.609941 5.858268 3.501202 3.900939 5.597757 0.000000 7.835963 11.367689 4.501481 3.195989 2.113867 2.161770 5.445997 5.035950 6.397222 6.509508 4.533240 4.519289 5.487797 6.899510 3.168282 7.925081 7.466951 1.078912 9.244417 8.847595 9.631598 6.053643 6.035532 6.996788 7.177825 6.241301 7.112483 7.270438 4.040910 5.323085 3.980349 5.433901 5.173029 4.193298 6.961018 0.000000 2.842143 2.863329 7.282702 6.865308 8.103931 8.563017 6.390014 6.023924 5.329543 7.017815 7.630277 5.677535 4.656209 3.420905 7.233202 2.153922 3.872428 9.003747 1.081590 3.410533 2.157688 5.347491 5.141850 5.912037 4.461942 7.933072 7.434663 6.445938 7.536328 8.117146 8.418963 4.950118 7.685816 6.642703 4.955960 10.056042 0.000000 5.620732 2.872884 5.622096 6.631504 7.348689 8.751897 6.117776 5.083513 6.046132 6.240270 7.542885 5.265478 4.660826 3.415299 7.624305 3.859660 2.151881 8.573751 3.408240 1.082241 2.154653 4.084390 6.320762 6.919106 5.176787 6.677769 7.072723 5.401669 7.834057 8.274619 7.842661 5.375283 5.754239 7.617400 2.472498 9.409888 4.303614 0.000000 6.597094 9.179489 1.908313 2.058422 1.026836 3.203666 3.529626 2.715993 4.726279 4.415486 3.253835 2.653781 3.836104 4.992919 3.114878 6.197231 5.264348 2.168740 7.367407 6.589075 7.511438 3.639779 4.675482 5.512326 5.275218 4.129056 5.261926 4.974307 3.247998 4.280785 2.684139 4.252435 2.651631 4.094325 4.652384 2.624843 8.290535 7.043103 0.000000 C15H18Cl2N3O(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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4569,-2.2435,1.6047;-5.6049,.5986,-.4037;2.033,1.8319,-1.3915;2.5477,-.8368,-.5896;3.5979,-.297,-1.2617;4.2989,-2.1531,-.3271;1.6219,1.7559,1.0882;1.2171,1.2723,-.3398;.7055,1.06,2.1084;1.3742,3.2762,1.1446;3.0954,1.4795,1.426;1.2426,-.2256,-.5553;.1901,-1.042,-.6539;-1.2232,-.6204,-.5896;3.0141,-1.9654,-.032;-2.0817,-1.1287,.3928;-1.7655,.2656,-1.5299;4.6382,-1.1026,-1.0802;-3.4215,-.7654,.4659;-3.102,.6435,-1.4867;-3.9126,.1245,-.4825;.1847,1.589,-.4897;.8729,-.0195,2.1334;.9023,1.4521,3.1098;-.3508,1.2331,1.8812;2.0586,3.8301,.4936;1.5399,3.6399,2.1621;.3468,3.5256,.8612;3.3029,.4137,1.5452;3.3456,1.9607,2.3754;3.766,1.8854,.6645;.3642,-2.1085,-.765;1.9918,2.7958,-1.3593;2.3915,-2.5976,.5808;-1.1265,.6552,-2.3136;5.6101,-.8985,-1.5017;-4.0605,-1.1627,1.2429;-3.5043,1.327,-2.2231;3.4839,.629,-1.6906; 0.4460517 0.1474556 0.1346952 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= 586 RedAO= T EigKep= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.76D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45291070016 -1742.45291070 1 1.736630159139e+03 -8.050888436223e+03 2.583870284055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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 4.1002 302.38 0.1975 0.000 85 86 0.70150 -1742.30223019 2 Singlet-A 4.5116 274.81 0.0228 0.000 84 86 0.67505 84 87 0.11632 85 88 -0.16161 3 Singlet-A 4.9648 249.72 0.0266 0.000 83 86 0.20148 84 86 0.17875 84 87 -0.35837 84 89 -0.11642 85 87 0.10430 85 88 0.51237 4 Singlet-A 5.0851 243.82 0.0423 0.000 82 86 0.10733 83 86 -0.41841 84 88 0.10351 85 87 0.51927 85 89 -0.11145 5 Singlet-A 5.1227 242.03 0.1665 0.000 82 86 -0.20143 83 86 0.46406 84 87 0.15063 85 87 0.42346 85 88 -0.15223 6 Singlet-A 5.3563 231.47 0.3055 0.000 82 86 0.64520 83 86 0.20062 85 89 0.13185 7 Singlet-A 5.6302 220.21 0.0867 0.000 83 87 0.17917 84 87 0.46034 84 89 -0.14142 85 88 0.29247 85 89 0.29079 85 90 0.15986 8 Singlet-A 5.6780 218.36 0.0703 0.000 84 87 -0.27096 84 88 0.18046 85 88 -0.17838 85 89 0.35553 85 90 0.42368 85 91 -0.13774 9 Singlet-A 5.7683 214.94 0.0574 0.000 84 88 -0.29112 85 89 -0.34938 85 90 0.42736 85 91 -0.23364 10 Singlet-A 5.8180 213.10 0.0114 0.000 76 86 0.43490 77 86 -0.13045 78 86 -0.14052 80 86 0.41479 81 86 0.23448 PT34953.400S 2024-12-24T03:19:42.000 -101.57734 -101.57295 -19.16246 -14.48146 -14.46324 -14.36977 -10.30457 -10.30377 -10.27173 -10.26781 -10.26377 -10.26187 -10.23020 -10.22792 -10.21360 -10.21104 -10.20699 -10.20459 -10.16764 -10.16663 -10.16511 -9.49207 -9.48749 -7.25660 -7.25208 -7.24695 -7.24652 -7.24238 -7.24193 -1.17385 -1.06310 -0.98385 -0.94377 -0.93137 -0.89556 -0.86113 -0.84431 -0.82468 -0.77949 -0.76774 -0.72929 -0.71033 -0.70584 -0.69858 -0.69476 -0.67847 -0.64715 -0.62017 -0.58974 -0.57716 -0.55822 -0.55579 -0.54381 -0.52942 -0.52057 -0.51033 -0.49425 -0.49158 -0.48002 -0.47408 -0.45924 -0.45597 -0.44691 -0.43949 -0.43055 -0.41154 -0.40190 -0.39922 -0.39433 -0.38988 -0.38252 -0.37943 -0.37810 -0.36781 -0.36435 -0.35607 -0.34815 -0.34374 -0.34245 -0.33672 -0.33428 -0.31592 -0.30372 -0.28120 -0.26567 -0.09243 -0.05879 -0.04925 -0.03249 -0.02113 -0.01665 -0.01084 0.00070 0.00353 0.01093 0.01373 0.02180 0.02490 0.02988 0.03109 0.03359 0.03949 0.04025 0.04254 0.04911 0.05406 0.05836 0.06068 0.06150 0.06763 0.07327 0.07511 0.07884 0.08607 0.08788 0.09366 0.09683 0.09832 0.09963 0.10180 0.10348 0.10599 0.11077 0.11341 0.11914 0.12090 0.12351 0.12655 0.13000 0.13502 0.13878 0.14055 0.14250 0.14499 0.14811 0.15158 0.15574 0.16060 0.16101 0.16391 0.16543 0.16820 0.17173 0.17302 0.18345 0.18576 0.18767 0.18958 0.19259 0.19278 0.19532 0.19723 0.19876 0.19966 0.20457 0.20735 0.21049 0.21146 0.21842 0.22182 0.22360 0.22557 0.22836 0.23113 0.23266 0.23715 0.23976 0.24395 0.24574 0.24795 0.25133 0.25389 0.25520 0.25659 0.26211 0.26515 0.26892 0.27114 0.27420 0.27743 0.28033 0.28088 0.29035 0.29146 0.29501 0.29868 0.30438 0.30922 0.31250 0.31724 0.31834 0.33007 0.33387 0.33529 0.33661 0.34276 0.34930 0.35620 0.36110 0.36796 0.37521 0.38520 0.38627 0.39085 0.40963 0.41125 0.41496 0.42408 0.42724 0.43081 0.43549 0.44785 0.45812 0.46154 0.46547 0.47525 0.48216 0.49406 0.49575 0.50304 0.50623 0.51780 0.52523 0.53549 0.53741 0.54972 0.55634 0.55688 0.56367 0.56746 0.57310 0.57820 0.58102 0.58559 0.59130 0.59965 0.60609 0.60686 0.61716 0.61947 0.62967 0.63246 0.64300 0.64600 0.64913 0.65350 0.65912 0.66234 0.66581 0.67156 0.67541 0.68183 0.68737 0.69032 0.69388 0.70431 0.70586 0.70978 0.71137 0.71591 0.72383 0.73391 0.73599 0.73771 0.74812 0.75587 0.76775 0.77282 0.78200 0.78856 0.79611 0.80010 0.81288 0.82382 0.83044 0.83493 0.84020 0.84334 0.84985 0.85244 0.85448 0.86016 0.86829 0.87436 0.88014 0.88393 0.88969 0.89106 0.89914 0.90811 0.91460 0.92036 0.92237 0.93348 0.93889 0.94670 0.95357 0.95537 0.96959 0.97283 0.98889 0.99238 1.00287 1.01169 1.01874 1.03346 1.03870 1.04504 1.05706 1.06543 1.08325 1.09118 1.09940 1.10989 1.12528 1.12822 1.14378 1.14771 1.15514 1.18143 1.19544 1.19979 1.20838 1.21891 1.23220 1.23374 1.24184 1.25010 1.26110 1.29581 1.30261 1.30846 1.31356 1.32125 1.32285 1.34566 1.36103 1.37639 1.39287 1.41500 1.42959 1.44174 1.45556 1.46639 1.46834 1.48096 1.48395 1.49649 1.51418 1.51660 1.52552 1.53167 1.54020 1.54706 1.55562 1.56070 1.56370 1.57584 1.58094 1.59193 1.59355 1.60766 1.61288 1.62306 1.63095 1.64657 1.65831 1.66789 1.67016 1.67413 1.68159 1.69083 1.69254 1.70726 1.71288 1.73081 1.73414 1.73820 1.74250 1.75651 1.76332 1.77083 1.77835 1.79728 1.80626 1.81055 1.82319 1.82544 1.83166 1.85012 1.85446 1.86665 1.89042 1.89866 1.90135 1.90946 1.91272 1.92851 1.94296 1.96021 1.96833 1.98365 2.00061 2.00878 2.01290 2.01719 2.03379 2.04262 2.04825 2.05923 2.06642 2.09237 2.09620 2.10460 2.11355 2.12536 2.13050 2.14802 2.16879 2.18697 2.19269 2.23076 2.23813 2.25331 2.26007 2.27033 2.27240 2.27948 2.30077 2.31049 2.31096 2.34056 2.35932 2.37008 2.39315 2.39759 2.40787 2.41737 2.43348 2.44252 2.44968 2.46044 2.47794 2.48950 2.50784 2.51767 2.52766 2.53103 2.53340 2.54365 2.55047 2.56138 2.56241 2.56674 2.57375 2.58651 2.59566 2.60232 2.60954 2.62188 2.63920 2.65821 2.66129 2.66787 2.68625 2.69237 2.70543 2.71554 2.73425 2.74041 2.74766 2.75845 2.76328 2.76936 2.78336 2.79481 2.81050 2.81260 2.81627 2.81931 2.83123 2.83820 2.85251 2.85582 2.86498 2.87496 2.89543 2.91137 2.91843 2.92176 2.96500 2.98765 2.99726 3.01258 3.03592 3.04095 3.06151 3.08801 3.10033 3.11773 3.13744 3.14007 3.14727 3.16771 3.17398 3.20551 3.22115 3.25402 3.27645 3.30116 3.33962 3.34379 3.35520 3.41494 3.47031 3.49636 3.53773 3.57324 3.59796 3.62425 3.66321 3.71372 3.73225 3.77482 3.77860 3.78347 3.79353 3.81740 3.82324 3.83501 3.84175 3.86187 3.87495 3.88761 3.93091 3.94285 3.99755 4.04877 4.10728 4.13205 4.17523 4.24123 4.28941 4.29885 4.39941 4.45365 4.73904 4.81077 4.84713 5.13693 5.17751 5.42528 5.44729 5.64865 9.76277 9.80602 23.47593 23.70209 23.79605 23.80688 23.86914 23.87544 23.89661 23.91778 23.97156 23.98834 23.99419 24.00703 24.05528 24.13250 24.22701 25.82161 25.94883 26.10044 26.27993 26.57449 26.75019 35.44612 35.48027 35.64781 49.92853 215.75380 215.80549 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 Cl Cl O N N N 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 0.338162 0.399524 -0.323362 0.316246 -0.088872 -0.162938 0.485468 0.012920 -0.648392 -0.543042 -0.672414 -0.743736 -0.904917 0.508527 0.048851 0.287502 -0.489020 0.028516 -0.587400 -0.651953 0.709388 0.197357 0.165153 0.169235 0.171039 0.153614 0.170640 0.159388 0.160370 0.173989 0.177522 0.220504 0.322576 0.230773 0.186446 0.224516 0.204609 0.188578 0.404631 1.00000 11.4470 2.1879 -4.0282 12.3307 -100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521 16.9286 -6.6417 -10.2869 5.6466 -13.1049 -2.2521 223.8175 36.6968 -13.0489 15.4985 24.4866 -71.6598 25.6401 10.8587 -8.0952 10.0519 -6833.9125 -1947.1268 -1178.5462 155.7137 -494.5943 114.5938 -70.9026 -43.4090 -31.1168 -1661.2776 -1302.2847 -501.5229 -24.4818 -11.1365 -9.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4529107 RMSD=7.196e-09 PG=C01 [X(C15H18Cl2N3O1)] 0 -1.4374306225 2.2346572814 -1.4556377137 0 -5.5137511874 -0.7438573087 0.5012574767 0 2.1548242567 -1.9731042232 1.2194005091 0 2.6322658307 0.7392852606 0.5523983974 0 3.7031495043 0.1711778218 1.1659997816 0 4.368050505 2.0809113201 0.3169687634 0 1.6776908776 -1.764240311 -1.2406822254 0 1.3080794555 -1.3627010636 0.2218203277 0 0.7303509962 -1.0202325636 -2.1967397219 0 1.4375723093 -3.2809567102 -1.3741258287 0 3.1399662655 -1.4588626995 -1.6012402474 0 1.3303680262 0.121264039 0.5186465883 0 0.2760649663 0.9232849366 0.6895969756 0 -1.135904511 0.495405541 0.639183186 0 3.0769946474 1.9001576475 0.0456653756 0 -2.0232386949 1.050452612 -0.2909390531 0 -1.6478018408 -0.4447951164 1.5432185164 0 4.7334356257 0.9931987563 1.0019663595 0 -3.3622764715 0.6819055203 -0.3488552991 0 -2.9827856162 -0.829633726 1.5142653911 0 -3.8227746849 -0.2622841016 0.5616983843 0 0.2818978712 -1.6947163819 0.3811090201 0 0.8906874268 0.0601901254 -2.166638572 0 0.9028627087 -1.3553876384 -3.2229906255 0 -0.3185054036 -1.213293039 -1.9518699075 0 2.1422990314 -3.8646819989 -0.7727233129 0 1.5783035675 -3.5871009676 -2.4140760822 0 0.4194892599 -3.5531249266 -1.0781183806 0 3.3379445712 -0.386671901 -1.6670222001 0 3.3677317686 -1.8853922828 -2.5819384021 0 3.8329452612 -1.9009305127 -0.881055901 0 0.4466634572 1.9833275593 0.8545577163 0 2.118562808 -2.9340723877 1.1353183699 0 2.4346258495 2.5604346194 -0.514897315 0 -0.9859997761 -0.8720441091 2.2872978913 0 5.7174269852 0.7734256637 1.3860405113 0 -4.0240519737 1.1164567934 -1.0857785003 0 -3.3613072371 -1.5553703025 2.2222724833 0 3.6060074756 -0.7777229737 1.5461867271 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4374,2.2347,-1.4556;-5.5138,-.7439,.5013;2.1548,-1.9731,1.2194;2.6323,.7393,.5524;3.7031,.1712,1.166;4.3681,2.0809,.317;1.6777,-1.7642,-1.2407;1.3081,-1.3627,.2218;.7304,-1.0202,-2.1967;1.4376,-3.281,-1.3741;3.14,-1.4589,-1.6012;1.3304,.1213,.5186;.2761,.9233,.6896;-1.1359,.4954,.6392;3.077,1.9002,.0457;-2.0232,1.0505,-.2909;-1.6478,-.4448,1.5432;4.7334,.9932,1.002;-3.3623,.6819,-.3489;-2.9828,-.8296,1.5143;-3.8228,-.2623,.5617;.2819,-1.6947,.3811;.8907,.0602,-2.1666;.9029,-1.3554,-3.223;-.3185,-1.2133,-1.9519;2.1423,-3.8647,-.7727;1.5783,-3.5871,-2.4141;.4195,-3.5531,-1.0781;3.3379,-.3867,-1.667;3.3677,-1.8854,-2.5819;3.8329,-1.9009,-.8811;.4467,1.9833,.8546;2.1186,-2.9341,1.1353;2.4346,2.5604,-.5149;-.986,-.872,2.2873;5.7174,.7734,1.386;-4.0241,1.1165,-1.0858;-3.3613,-1.5554,2.2223;3.606,-.7777,1.5462; 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 diniconazole_E CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 14.2400000 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 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 1123 A 997 A 997 1450 1123 85 85 1987.9909477999 39 39 39 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 -0.0507851806 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414552 0.000000 6.145354 7.799604 0.000000 4.778156 8.280092 2.833708 0.000000 6.128335 9.286034 2.645394 1.358692 0.000000 6.072016 10.279265 4.706144 2.206431 2.193178 0.000000 5.073595 7.469429 2.514615 3.223971 3.693297 4.944644 0.000000 4.826249 6.855540 1.443861 2.506212 2.996768 4.607705 1.561013 0.000000 3.980304 6.807671 3.821924 3.777690 4.643814 5.400804 1.537871 2.510077 0.000000 6.220473 7.633796 2.991874 4.615315 4.847918 6.340121 1.541393 2.498703 2.507535 0.000000 5.883524 8.934123 3.031660 3.118938 3.260648 4.209242 1.536720 2.586234 2.520568 2.503947 0.000000 4.003116 6.898602 2.357363 1.441536 2.460010 3.620553 2.602114 1.513524 3.006054 3.894764 3.203961 0.000000 3.042663 6.028002 3.492778 2.367353 3.540838 4.268875 3.593512 2.551392 3.509213 4.825319 4.373156 1.335671 0.000000 2.739378 4.551960 4.154406 3.777051 4.878432 5.736826 4.068933 3.098356 3.717866 4.993707 5.207853 2.497401 1.476239 0.000000 4.769260 8.999961 4.150929 1.342456 2.153274 1.331579 4.128021 3.715688 4.366211 5.616712 3.741561 2.537494 3.035479 4.480414 0.000000 1.761259 4.003848 5.373940 4.741494 5.973886 6.502305 4.745670 4.145348 3.937267 5.649036 5.888314 3.572884 2.502882 1.400202 5.181475 0.000000 4.027016 4.015057 4.111028 4.550027 5.399481 6.638777 4.533204 3.365394 4.469231 5.106295 5.817102 3.199948 2.510294 1.401177 5.483172 2.396008 0.000000 6.757265 10.405427 3.936428 2.163677 1.328200 1.336356 4.687272 4.229888 5.505480 5.897197 3.915154 3.546088 4.468849 5.901573 2.116810 6.879501 6.563610 0.000000 2.709435 2.717413 6.320356 6.062185 7.244023 7.884066 5.672764 5.130138 4.802244 6.308249 6.959204 4.804976 3.791329 2.442895 6.565363 1.390037 2.790846 8.213536 0.000000 4.538538 2.727513 5.271575 5.908934 6.769390 7.996223 5.493930 4.512881 5.253120 5.821628 6.898579 4.527555 3.791162 2.435666 6.806577 2.777448 1.389648 7.945139 2.428988 0.000000 3.999278 1.759252 6.252293 6.532287 7.562579 8.522915 5.979931 5.258526 5.377213 6.366400 7.388495 5.167576 4.268772 2.792735 7.249087 2.385078 2.393157 8.659030 1.390202 1.390989 0.000000 4.665802 5.874361 2.070769 3.387910 3.975246 5.563823 2.140859 1.090255 2.702100 2.632981 3.486243 2.101426 2.636120 2.621717 4.565984 3.647089 2.576149 5.237035 4.411483 3.562383 4.351185 0.000000 3.264041 6.984339 4.146998 3.299610 4.362194 4.726910 2.192103 2.811329 1.092670 3.477128 2.772445 2.721728 3.046436 3.488427 3.613822 3.604141 4.523492 5.067275 4.666751 5.417069 5.455689 3.152989 0.000000 4.635616 7.444255 4.656589 4.651027 5.425426 6.028846 2.167272 3.468570 1.093289 2.722505 2.765034 4.045134 4.570948 4.743247 5.099955 4.790309 5.481954 6.167610 5.531964 6.149494 6.152267 3.672911 1.766321 0.000000 3.658770 5.764441 4.092875 4.334856 5.273668 6.161430 2.189550 2.719013 1.094227 2.773595 3.484863 3.256267 3.449033 3.209571 5.021269 3.284715 3.817494 6.254268 3.927592 4.388585 4.416146 2.456632 1.769190 1.768524 0.000000 7.105123 8.365266 2.747140 4.815862 4.741631 6.441388 2.201523 2.818678 3.480275 1.095016 2.733084 4.267861 5.342830 5.634755 5.897185 6.460833 5.605718 5.784680 7.152026 6.380308 7.095073 3.082397 4.349040 3.719754 3.804709 0.000000 6.626170 8.178047 4.017401 5.350554 5.608616 6.882417 2.170150 3.459614 2.712024 1.093173 2.762045 4.734375 5.627805 5.775481 6.197291 6.243855 5.995167 6.527124 6.848276 6.621105 7.005804 3.615916 3.719781 2.468017 3.073513 1.757607 0.000000 6.090082 6.752019 3.284273 5.097033 5.448754 7.019955 2.193082 2.697664 2.786304 1.094618 3.472835 4.108588 4.814939 4.664651 6.169564 5.270626 4.561449 6.603480 5.724427 5.070832 5.613861 2.366846 3.803018 3.108726 2.604398 1.777191 1.768838 0.000000 5.451629 9.120391 3.499711 2.586811 2.910427 3.329610 2.199069 2.939509 2.735241 3.474779 1.092298 3.010899 4.079797 5.109987 2.868969 5.718498 5.930151 3.312844 6.911757 7.090024 7.500571 3.904516 2.537394 3.047798 3.759530 3.784956 3.727891 4.346333 0.000000 6.429070 9.470477 3.991117 4.153783 4.288243 5.013568 2.160991 3.518016 2.802259 2.670567 1.093423 4.217955 5.305659 6.027152 4.617274 6.552131 6.651903 4.795394 7.541266 7.630372 8.013758 4.282333 3.177029 2.601429 3.799612 2.948310 2.475085 3.706068 1.756167 0.000000 6.723845 9.518947 2.689464 3.235299 2.915633 4.192453 2.189323 2.807307 3.483209 2.808096 1.092845 3.508751 4.805678 5.722152 3.984789 6.584360 6.167335 3.568282 7.663256 7.303385 7.960952 3.774324 3.762393 3.790470 4.342123 2.593519 3.205734 3.797402 1.776442 1.763425 0.000000 2.991652 6.564214 4.324844 2.532943 3.739730 3.959268 4.466511 3.512592 4.290952 5.801863 5.013332 2.088313 1.086281 2.182847 2.753156 2.877992 3.279759 4.402102 4.201181 4.484316 4.832871 3.712049 3.608773 5.289758 4.322025 6.302574 6.557000 5.864152 4.509409 5.942149 5.437529 0.000000 6.787776 7.965632 0.965321 3.754630 3.486321 5.556973 2.684819 1.990118 4.085649 2.623240 3.272348 3.215061 4.297985 4.753843 5.047347 5.921585 4.533033 4.720043 6.731840 5.531367 6.539647 2.340550 4.623441 4.792184 4.293147 2.123022 3.649182 2.858213 3.978599 4.059329 2.841171 5.201432 0.000000 3.997993 8.667619 4.862001 2.120086 3.184826 2.158721 4.450003 4.147632 4.307473 5.987841 4.222842 2.870044 2.964869 4.283099 1.078348 4.711980 5.471148 3.168853 6.095943 6.705103 6.948515 4.852152 3.370937 5.001373 4.887294 6.436929 6.490945 6.461703 3.290716 4.990864 4.689685 2.482026 5.745669 0.000000 4.885177 4.868974 3.495356 4.324131 4.932924 6.424017 4.509757 3.125659 4.803583 5.008252 5.699884 3.079017 2.714528 2.146782 5.405362 3.379225 1.083595 6.151679 3.874371 2.141619 3.375914 2.432676 4.922252 5.845058 4.304944 5.301496 6.004174 4.526546 5.879518 6.609941 5.858268 3.501202 3.900939 5.597757 0.000000 7.835963 11.367689 4.501481 3.195989 2.113867 2.161770 5.445997 5.035950 6.397222 6.509508 4.533240 4.519289 5.487797 6.899510 3.168282 7.925081 7.466951 1.078912 9.244417 8.847595 9.631598 6.053643 6.035532 6.996788 7.177825 6.241301 7.112483 7.270438 4.040910 5.323085 3.980349 5.433901 5.173029 4.193298 6.961018 0.000000 2.842143 2.863329 7.282702 6.865308 8.103931 8.563017 6.390014 6.023924 5.329543 7.017815 7.630277 5.677535 4.656209 3.420905 7.233202 2.153922 3.872428 9.003747 1.081590 3.410533 2.157688 5.347491 5.141850 5.912037 4.461942 7.933072 7.434663 6.445938 7.536328 8.117146 8.418963 4.950118 7.685816 6.642703 4.955960 10.056042 0.000000 5.620732 2.872884 5.622096 6.631504 7.348689 8.751897 6.117776 5.083513 6.046132 6.240270 7.542885 5.265478 4.660826 3.415299 7.624305 3.859660 2.151881 8.573751 3.408240 1.082241 2.154653 4.084390 6.320762 6.919106 5.176787 6.677769 7.072723 5.401669 7.834057 8.274619 7.842661 5.375283 5.754239 7.617400 2.472498 9.409888 4.303614 0.000000 6.597094 9.179489 1.908313 2.058422 1.026836 3.203666 3.529626 2.715993 4.726279 4.415486 3.253835 2.653781 3.836104 4.992919 3.114878 6.197231 5.264348 2.168740 7.367407 6.589075 7.511438 3.639779 4.675482 5.512326 5.275218 4.129056 5.261926 4.974307 3.247998 4.280785 2.684139 4.252435 2.651631 4.094325 4.652384 2.624843 8.290535 7.043103 0.000000 C15H18Cl2N3O(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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s5;/rC:-1.4569,-2.2435,1.6047;-5.6049,.5986,-.4037;2.033,1.8319,-1.3915;2.5477,-.8368,-.5896;3.5979,-.297,-1.2617;4.2989,-2.1531,-.3271;1.6219,1.7559,1.0882;1.2171,1.2723,-.3398;.7055,1.06,2.1084;1.3742,3.2762,1.1446;3.0954,1.4795,1.426;1.2426,-.2256,-.5553;.1901,-1.042,-.6539;-1.2232,-.6204,-.5896;3.0141,-1.9654,-.032;-2.0817,-1.1287,.3928;-1.7655,.2656,-1.5299;4.6382,-1.1026,-1.0802;-3.4215,-.7654,.4659;-3.102,.6435,-1.4867;-3.9126,.1245,-.4825;.1847,1.589,-.4897;.8729,-.0195,2.1334;.9023,1.4521,3.1098;-.3508,1.2331,1.8812;2.0586,3.8301,.4936;1.5399,3.6399,2.1621;.3468,3.5256,.8612;3.3029,.4137,1.5452;3.3456,1.9607,2.3754;3.766,1.8854,.6645;.3642,-2.1085,-.765;1.9918,2.7958,-1.3593;2.3915,-2.5976,.5808;-1.1265,.6552,-2.3136;5.6101,-.8985,-1.5017;-4.0605,-1.1627,1.2429;-3.5043,1.327,-2.2231;3.4839,.629,-1.6906; 0.4460517 0.1474556 0.1346952 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= 997 RedAO= T EigKep= 1.06D-06 NBF= 997 NBsUse= 993 1.00D-06 EigRej= 7.22D-07 NBFU= 993 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= 1101 1100 1100 1101 1101 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45834661492 -1742.51903724721 -0.060690632287 -1742.51895975012 0.000077497089 -1742.51939911751 -0.000439367392 -1742.51944170768 -0.000042590165 -1742.51944528567 -0.000003577989 -1742.51944612460 -0.000000838936 -1742.51944614639 -0.000000021786 -1742.51944615359 -0.000000007198 -1742.51944615370 -0.000000000111 -1742.51944615370 -0.000000000003 -1742.51944615396 -0.000000000262 -1742.51944615 12 1.736347515321e+03 -8.051056504784e+03 2.584254460980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413036058 LenY= 1411773806 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. PT34450.700S 2024-12-24T04:31:49.000 -101.57516 -101.57085 -19.16194 -14.47931 -14.46109 -14.36825 -10.30211 -10.30111 -10.26924 -10.26551 -10.26154 -10.25980 -10.22805 -10.22595 -10.21144 -10.20915 -10.20505 -10.20337 -10.16635 -10.16538 -10.16384 -9.49003 -9.48555 -7.25383 -7.24940 -7.24530 -7.24486 -7.24083 -7.24038 -1.16913 -1.06061 -0.98010 -0.94058 -0.92812 -0.89218 -0.85847 -0.84226 -0.82269 -0.77699 -0.76546 -0.72649 -0.70829 -0.70353 -0.69769 -0.69384 -0.67589 -0.64491 -0.61792 -0.58770 -0.57523 -0.55663 -0.55353 -0.54181 -0.52739 -0.51877 -0.50824 -0.49207 -0.48966 -0.47886 -0.47233 -0.45711 -0.45421 -0.44612 -0.43873 -0.42960 -0.41054 -0.40027 -0.39771 -0.39339 -0.38936 -0.38182 -0.37859 -0.37773 -0.36699 -0.36324 -0.35524 -0.34758 -0.34288 -0.34173 -0.33600 -0.33337 -0.31524 -0.30275 -0.28044 -0.26469 -0.09138 -0.05864 -0.04989 -0.03263 -0.02255 -0.01674 -0.01196 -0.00040 0.00258 0.00949 0.01205 0.01997 0.02260 0.02842 0.03005 0.03191 0.03826 0.03887 0.04058 0.04727 0.05235 0.05697 0.05860 0.05980 0.06557 0.07164 0.07317 0.07644 0.08468 0.08566 0.09129 0.09417 0.09629 0.09749 0.09922 0.10184 0.10377 0.10852 0.11131 0.11604 0.11807 0.12014 0.12344 0.12616 0.13295 0.13490 0.13706 0.13818 0.14210 0.14455 0.14813 0.15097 0.15582 0.15729 0.15893 0.16154 0.16209 0.16566 0.17126 0.17912 0.17982 0.18231 0.18310 0.18587 0.18725 0.18956 0.19205 0.19354 0.19426 0.19731 0.20005 0.20377 0.20601 0.21127 0.21340 0.21452 0.21665 0.21959 0.22162 0.22292 0.22904 0.23005 0.23118 0.23542 0.23784 0.24244 0.24371 0.24645 0.24699 0.25160 0.25453 0.25602 0.26020 0.26270 0.26433 0.26763 0.26872 0.27363 0.27702 0.28336 0.28557 0.28721 0.29157 0.29279 0.29633 0.29909 0.30501 0.31162 0.31328 0.31564 0.32088 0.32723 0.33135 0.33279 0.33823 0.34164 0.34394 0.34669 0.35236 0.35728 0.36184 0.36591 0.36716 0.37449 0.37625 0.38104 0.38372 0.39008 0.39269 0.39702 0.40062 0.40176 0.40216 0.40827 0.41045 0.41168 0.42208 0.42490 0.42768 0.43221 0.43990 0.44677 0.44774 0.45082 0.45386 0.46078 0.46220 0.46428 0.47001 0.47483 0.47555 0.48076 0.48459 0.48715 0.49727 0.49828 0.50303 0.50874 0.51632 0.51950 0.52246 0.53018 0.53126 0.53601 0.53701 0.54258 0.54412 0.54550 0.55295 0.55567 0.55942 0.56235 0.56651 0.56824 0.56982 0.57311 0.58248 0.58413 0.58853 0.58931 0.59084 0.59187 0.59638 0.59997 0.60296 0.60602 0.60780 0.61123 0.61691 0.62099 0.62550 0.63053 0.63343 0.63866 0.64104 0.64611 0.65083 0.65262 0.65565 0.66396 0.67088 0.67502 0.67796 0.68056 0.68511 0.69104 0.70057 0.70710 0.70963 0.71326 0.72089 0.72410 0.72687 0.72887 0.73545 0.74155 0.74368 0.75136 0.75327 0.75422 0.76075 0.76241 0.76509 0.77196 0.77587 0.78013 0.78767 0.79420 0.80179 0.80803 0.81775 0.81893 0.82545 0.83061 0.83533 0.83639 0.84269 0.85058 0.85884 0.86341 0.87462 0.87587 0.88485 0.88972 0.89502 0.89966 0.90451 0.91396 0.91619 0.92074 0.92493 0.94198 0.95172 0.95813 0.96550 0.96840 0.97222 0.98089 0.98522 0.98793 0.99262 0.99882 1.00309 1.00850 1.01359 1.02096 1.02222 1.02791 1.03076 1.03901 1.04490 1.05318 1.05417 1.06099 1.07388 1.07910 1.08228 1.08882 1.09542 1.09872 1.10273 1.10647 1.11011 1.11984 1.12142 1.12534 1.12938 1.13992 1.14543 1.14859 1.15215 1.15703 1.16365 1.16659 1.17137 1.17261 1.17969 1.18582 1.18804 1.19586 1.19809 1.20244 1.21165 1.21502 1.21840 1.22340 1.22523 1.22914 1.23579 1.24174 1.24569 1.25003 1.25114 1.25818 1.26106 1.26826 1.27086 1.27227 1.28259 1.28524 1.28985 1.29343 1.29685 1.30307 1.30429 1.31650 1.31873 1.32475 1.33259 1.33390 1.33615 1.34464 1.34904 1.35246 1.35685 1.36690 1.37130 1.37816 1.38233 1.38988 1.39349 1.40304 1.40778 1.41359 1.41793 1.42056 1.42701 1.43663 1.43945 1.44101 1.44976 1.45801 1.46062 1.46754 1.47198 1.48318 1.48615 1.49445 1.49885 1.50116 1.50909 1.51417 1.52088 1.52431 1.53167 1.53997 1.54322 1.55191 1.55563 1.56365 1.57017 1.57655 1.58071 1.58552 1.59864 1.60379 1.60837 1.61313 1.62169 1.62322 1.63507 1.63854 1.64766 1.66230 1.66605 1.67467 1.68396 1.68581 1.69520 1.70299 1.70668 1.71283 1.72159 1.73382 1.73882 1.74627 1.76271 1.76575 1.78679 1.79846 1.79962 1.81181 1.81695 1.82436 1.83618 1.83863 1.84636 1.85557 1.87144 1.87835 1.88281 1.89028 1.89453 1.89863 1.91075 1.91887 1.92157 1.93325 1.95586 1.95869 1.96801 1.97590 1.98075 1.99351 2.00119 2.01895 2.02687 2.03791 2.05522 2.06074 2.07286 2.08218 2.09156 2.09735 2.10007 2.10337 2.11860 2.12223 2.12816 2.13436 2.14150 2.14894 2.15538 2.15930 2.17106 2.17404 2.18127 2.18781 2.19394 2.19978 2.21383 2.21675 2.22128 2.22766 2.22953 2.23885 2.24534 2.26758 2.27598 2.27863 2.29165 2.30278 2.30985 2.32702 2.33330 2.33805 2.34828 2.34974 2.37158 2.38370 2.39024 2.39935 2.40582 2.41978 2.43318 2.44084 2.45852 2.46119 2.47820 2.48207 2.49477 2.50348 2.51255 2.51987 2.52922 2.55043 2.56729 2.57315 2.58104 2.59175 2.60680 2.62352 2.63965 2.64748 2.65965 2.67070 2.68699 2.71635 2.75160 2.76242 2.77190 2.78721 2.79508 2.79921 2.80466 2.80804 2.81150 2.82119 2.83043 2.83641 2.84443 2.85165 2.86296 2.87273 2.87930 2.88159 2.88500 2.89193 2.89346 2.91694 2.92184 2.92395 2.92884 2.94238 2.94583 2.95639 2.96197 2.97010 2.97338 2.97844 2.99499 3.00054 3.01341 3.02294 3.02889 3.03486 3.04382 3.05798 3.06715 3.06961 3.07427 3.08756 3.09281 3.10333 3.12461 3.12852 3.13657 3.14446 3.15623 3.16067 3.16332 3.17192 3.17827 3.18500 3.20034 3.20940 3.21034 3.21724 3.23008 3.23538 3.24502 3.25393 3.25681 3.27064 3.27433 3.27983 3.28388 3.28559 3.29360 3.30212 3.31237 3.32293 3.32596 3.33290 3.33561 3.34766 3.36694 3.37437 3.37948 3.38624 3.40043 3.41088 3.41628 3.42327 3.43102 3.44122 3.45317 3.45467 3.46390 3.47568 3.48251 3.49166 3.50193 3.51720 3.52598 3.53651 3.53959 3.55182 3.56289 3.56784 3.57813 3.58223 3.59152 3.60085 3.61104 3.62099 3.62477 3.63498 3.63969 3.66409 3.67236 3.68655 3.70497 3.70904 3.72435 3.73138 3.74617 3.75634 3.76528 3.77657 3.78554 3.78792 3.80102 3.81050 3.81923 3.84501 3.85297 3.86898 3.87577 3.88946 3.90195 3.90644 3.91810 3.92933 3.93520 3.94698 3.96406 3.97308 3.98268 3.99215 3.99662 4.01396 4.01996 4.03242 4.04477 4.05338 4.07335 4.08782 4.10850 4.12124 4.12748 4.13778 4.14283 4.16322 4.17440 4.19050 4.19817 4.20885 4.22083 4.23546 4.24633 4.26022 4.27528 4.28865 4.30094 4.30894 4.32654 4.33841 4.34086 4.34159 4.34884 4.35345 4.36478 4.36873 4.37937 4.38591 4.40326 4.41300 4.42230 4.43100 4.43708 4.43965 4.44675 4.45629 4.46296 4.47667 4.48226 4.48852 4.50021 4.50957 4.51884 4.52796 4.53463 4.53940 4.56656 4.57781 4.58418 4.58525 4.61406 4.63716 4.64213 4.65282 4.66726 4.66988 4.67594 4.69352 4.69922 4.71894 4.73359 4.74367 4.75691 4.77047 4.78987 4.79172 4.81199 4.82139 4.82840 4.85671 4.88707 4.90356 4.91763 4.93405 4.94191 4.95053 4.97856 4.99405 5.01699 5.03439 5.07027 5.10466 5.11924 5.14385 5.15875 5.17258 5.19184 5.19867 5.21391 5.24078 5.25375 5.25960 5.28343 5.29154 5.31835 5.33711 5.37003 5.41134 5.41665 5.44561 5.46442 5.48271 5.49461 5.50028 5.53626 5.56735 5.59123 5.63909 5.66763 5.70870 5.73954 5.74724 5.80114 5.80509 5.81603 5.83647 5.84052 5.85099 5.87107 5.89499 5.91708 5.94612 5.95167 5.96336 5.98399 6.00268 6.07875 6.14420 6.24757 6.28463 6.42195 6.47600 6.52540 6.58178 6.73536 7.08419 7.10985 7.14031 7.14415 7.16495 7.17344 7.18568 7.21855 7.22035 7.24074 7.25736 7.26003 7.26588 7.27855 7.28063 7.29507 7.30415 7.33220 7.34552 7.35383 7.36302 7.36741 7.37571 7.40111 7.41331 7.41599 7.42458 7.43943 7.47008 7.50226 7.51229 7.53776 7.58161 7.58695 7.60795 7.61200 7.64005 7.65298 7.67444 7.68767 7.72926 7.78027 7.79784 7.83020 7.83425 7.86545 7.86827 7.89280 7.89961 7.90741 7.92501 7.94595 7.96605 7.97675 8.00247 8.00635 8.01295 8.02758 8.14643 8.17959 8.19257 8.23881 8.25706 8.26496 8.31659 8.35468 8.38382 8.39565 8.42484 8.49549 8.56674 8.68755 8.72045 8.79761 8.89617 9.33481 10.01821 10.08968 10.11132 10.39862 10.43847 10.49977 10.52562 10.57275 10.62837 10.72021 10.83503 10.86299 10.96997 11.09601 11.28745 11.50622 12.26960 14.50994 14.52275 14.56421 14.84905 15.09474 23.99203 24.31873 24.40533 24.41928 24.42758 24.48242 24.53586 24.90301 24.92409 24.96000 25.13242 25.32456 25.38076 25.71831 25.77032 26.02285 26.25149 27.04057 27.23524 28.09491 28.42679 36.11312 36.16463 36.31680 50.26166 216.02405 216.11307 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 Cl Cl O N N N 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 -0.584258 -0.319701 -0.769527 -0.414556 -0.482046 -0.939698 -0.696084 0.976839 -0.430912 -0.262393 -0.519994 0.279249 -0.441185 0.753179 0.586521 1.020219 -0.293505 0.656565 -0.699379 -0.958203 1.128727 0.181180 0.155089 0.156011 0.169108 0.159471 0.162675 0.158143 0.150874 0.156853 0.159916 0.179331 0.298174 0.254894 0.169291 0.242370 0.170999 0.171726 0.314041 1.00000 11.4893 2.1047 -4.0751 12.3709 -99.6388 -123.3481 -126.9891 5.5104 -13.1261 -2.1602 17.0199 -6.6894 -10.3305 5.5104 -13.1261 -2.1602 225.1892 35.4034 -13.7978 15.8925 22.5149 -71.8878 25.7325 10.6169 -8.3216 9.5035 -6814.0105 -1941.9029 -1176.5747 151.0855 -491.2850 111.6405 -70.4959 -45.2276 -31.0225 -1652.0396 -1298.3722 -501.2775 -23.6132 -11.5730 -8.7510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2024-12-24T00:00:00.000 0 Single Point diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.5194462 RMSD=6.810e-09 Dipole=4.5660086,-0.8813897,1.4363979 Quadrupole=13.2057724,-4.8729232,-8.3328492,-4.5311483,8.9786463,-1.2597451 PG=C01 [X(C15H18Cl2N3O1)] 0 -1.4374306225 2.2346572814 -1.4556377137 0 -5.5137511874 -0.7438573087 0.5012574767 0 2.1548242567 -1.9731042232 1.2194005091 0 2.6322658307 0.7392852606 0.5523983974 0 3.7031495043 0.1711778218 1.1659997816 0 4.368050505 2.0809113201 0.3169687634 0 1.6776908776 -1.764240311 -1.2406822254 0 1.3080794555 -1.3627010636 0.2218203277 0 0.7303509962 -1.0202325636 -2.1967397219 0 1.4375723093 -3.2809567102 -1.3741258287 0 3.1399662655 -1.4588626995 -1.6012402474 0 1.3303680262 0.121264039 0.5186465883 0 0.2760649663 0.9232849366 0.6895969756 0 -1.135904511 0.495405541 0.639183186 0 3.0769946474 1.9001576475 0.0456653756 0 -2.0232386949 1.050452612 -0.2909390531 0 -1.6478018408 -0.4447951164 1.5432185164 0 4.7334356257 0.9931987563 1.0019663595 0 -3.3622764715 0.6819055203 -0.3488552991 0 -2.9827856162 -0.829633726 1.5142653911 0 -3.8227746849 -0.2622841016 0.5616983843 0 0.2818978712 -1.6947163819 0.3811090201 0 0.8906874268 0.0601901254 -2.166638572 0 0.9028627087 -1.3553876384 -3.2229906255 0 -0.3185054036 -1.213293039 -1.9518699075 0 2.1422990314 -3.8646819989 -0.7727233129 0 1.5783035675 -3.5871009676 -2.4140760822 0 0.4194892599 -3.5531249266 -1.0781183806 0 3.3379445712 -0.386671901 -1.6670222001 0 3.3677317686 -1.8853922828 -2.5819384021 0 3.8329452612 -1.9009305127 -0.881055901 0 0.4466634572 1.9833275593 0.8545577163 0 2.118562808 -2.9340723877 1.1353183699 0 2.4346258495 2.5604346194 -0.514897315 0 -0.9859997761 -0.8720441091 2.2872978913 0 5.7174269852 0.7734256637 1.3860405113 0 -4.0240519737 1.1164567934 -1.0857785003 0 -3.3613072371 -1.5553703025 2.2222724833 0 3.6060074756 -0.7777229737 1.5461867271