Gaussian 16 GINC-DEPAZ20 APULGAR Optimization diniconazole_E CONF1 octanol EM64L-G16RevC.01 28-Oct-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4461,-2.057,-1.5413;5.4688,.6932,.6915;-2.0964,2.0222,1.2363;-2.6406,-.6763,.5547;-2.8838,-1.8142,-.1271;-4.6476,-1.187,.9742;-1.6615,1.8293,-1.2011;-1.2946,1.4148,.2494;-.7049,1.1269,-2.164;-1.4448,3.343,-1.3153;-3.1053,1.5122,-1.5882;-1.3426,-.0681,.5043;-.3006,-.8875,.6145;1.108,-.4652,.6129;-3.7067,-.29,1.2281;2.0103,-.9732,-.3187;1.6016,.4078,1.5803;-4.1124,-2.1116,.1412;3.351,-.6267,-.3085;2.9359,.7724,1.6149;3.7994,.2493,.6659;-.2478,1.7101,.3781;.3398,1.3282,-1.9154;-.846,.0453,-2.1706;-.8709,1.4813,-3.1827;-2.1807,3.9211,-.7513;-1.5406,3.6554,-2.3564;-.4486,3.6377,-.9764;-3.3368,1.9814,-2.5468;-3.825,1.8994,-.8646;-3.2853,.4443,-1.7207;-.4796,-1.9532,.7194;-2.0068,2.9795,1.1745;-3.8019,.5688,1.8691;.9279,.8014,2.3307;-4.6486,-2.9654,-.2382;4.0289,-1.0309,-1.0477;3.2934,1.4491,2.3786;-5.5904,-1.1745,1.3484; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516452/Gau-691404.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516452/" 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 6 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 15 18 39 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 1.7285 1.7276 1.4092 0.9635 1.3486 1.4343 1.3188 1.2923 1.3245 1.3547 1.0144 1.5525 1.5283 1.5334 1.5281 1.5054 1.0952 1.0926 1.0908 1.0914 1.0927 1.0912 1.0927 1.092 1.0915 1.0911 1.3301 1.4706 1.0857 1.3928 1.3934 1.0758 1.3848 1.3836 1.0826 1.0773 1.3849 1.0813 1.3856 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 15 15 18 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 39 39 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 20 109.2931 120.2117 111.0702 128.7036 105.1098 107.4251 125.5364 127.0369 108.5396 107.4422 113.8679 108.561 109.6598 108.633 113.8756 106.7278 110.2001 114.4348 105.2935 106.0288 111.7475 112.2421 110.098 107.9274 107.3376 107.2603 112.871 109.9539 111.8345 106.3718 108.134 107.3851 109.4844 112.4221 112.9396 106.8406 106.2022 108.5917 116.9025 116.4118 126.5733 124.9863 118.9152 116.0979 121.0985 121.228 117.6065 106.1403 127.5601 126.2937 119.3624 118.5605 122.0735 121.6039 119.2495 119.1425 110.2542 125.6267 124.1186 118.4853 120.5593 120.9552 118.9704 120.0961 120.9317 119.0689 119.6732 121.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 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 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 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 -59.5818 173.1616 58.4661 178.8035 0.0667 132.8001 -43.6013 -48.7105 134.8881 -0.1698 178.9859 -178.7709 0.3848 0.0633 179.8251 0.2011 -178.9685 179.7696 0.6 -0.1692 -179.9353 -179.7293 0.5046 178.8656 -57.9843 58.0342 61.6533 -175.1965 -59.178 -58.694 64.4561 -179.5254 -54.8364 66.5746 -174.0197 61.6577 -176.9313 -57.5256 -179.7967 -58.3857 61.0201 -70.1628 171.243 52.0397 172.6389 54.0447 -65.1585 53.4467 -65.1476 175.6492 170.3503 51.7672 -71.5414 -67.8269 173.5901 50.2814 50.6742 -67.9088 168.7825 55.2328 -128.781 -71.692 104.2941 172.7158 -11.2981 -178.7852 0.9017 5.2114 -175.1017 -122.8518 60.1935 57.4533 -119.5014 3.0856 -177.6169 -179.8529 -0.5554 177.6353 -1.612 0.5779 -178.6695 179.5432 -0.2976 0.2403 -179.6006 -0.2881 -179.799 178.96 -0.5508 -179.9314 0.0717 -0.0912 179.9119 179.9553 -0.0478 -0.5381 179.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1998.4277332440 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= 1.09D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.73D-07 NBFU= 583 Berny optimization. local minimum Step number 13 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00254 0.00360 0.00410 0.00559 0.00920 0.01057 0.01223 0.01846 0.01952 0.02055 0.02199 0.02216 0.02249 0.02273 0.02279 0.02284 0.02292 0.02294 0.02330 0.02414 0.02488 0.02683 0.02704 0.03027 0.03507 0.04672 0.05028 0.05205 0.05319 0.05349 0.05433 0.05612 0.05652 0.05722 0.05923 0.06824 0.08512 0.14625 0.15014 0.15610 0.15873 0.15979 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16011 0.16020 0.16075 0.16153 0.16257 0.16386 0.19158 0.21164 0.22293 0.22368 0.22833 0.23899 0.24713 0.24926 0.24996 0.25166 0.25569 0.26905 0.28037 0.29187 0.29611 0.29673 0.29975 0.32431 0.32714 0.33597 0.34252 0.34484 0.34513 0.34540 0.34604 0.34652 0.34670 0.34788 0.34982 0.35293 0.35376 0.35704 0.35860 0.35888 0.36323 0.36355 0.36924 0.40974 0.41951 0.42276 0.43516 0.44023 0.45243 0.47296 0.47675 0.48066 0.48188 0.51504 0.53294 0.55565 0.58530 0.61263 0.63633 0.69232 -1.08914170e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32716 3.32560 2.71457 1.82313 2.59713 2.73296 2.50777 2.46136 2.52424 2.58237 1.91996 2.95647 2.90617 2.91278 2.90423 2.85642 2.06203 2.06818 2.06424 2.06658 2.06872 2.06610 2.06920 2.06685 2.06571 2.06418 2.52192 2.78734 2.05199 2.64688 2.64887 2.03295 2.62737 2.62572 2.04769 2.03658 2.62665 2.04399 2.62867 2.04520 1.90043 2.10933 1.93592 2.23793 1.82726 1.87541 2.19233 2.21540 1.89499 1.87136 1.97340 1.90114 1.91979 1.90151 1.97673 1.86379 1.90545 2.00734 1.84979 1.85559 1.94511 1.95032 1.91600 1.88570 1.88217 1.88212 1.95688 1.91648 1.94464 1.86802 1.89278 1.88193 1.91083 1.94581 1.95849 1.87979 1.86788 1.89779 2.03325 2.03160 2.21507 2.19131 2.06288 2.02867 2.11401 2.11866 2.04988 1.85643 2.20367 2.22308 2.08935 2.05997 2.13368 2.12352 2.07546 2.08414 1.92973 2.18776 2.16567 2.06280 2.10689 2.11349 2.07268 2.10433 2.10616 2.07403 2.08547 2.12368 -1.10891 2.94697 0.94757 3.13993 0.00299 2.25877 -0.80212 -0.88836 2.33394 -0.00654 3.13880 3.14014 0.00229 0.00176 3.13548 0.00736 -3.13803 3.13935 -0.00604 -0.00582 -3.13966 -3.13765 0.01169 3.13318 -0.99991 1.04456 1.08167 -3.05142 -1.00696 -1.01446 1.13563 -3.10309 -0.96702 1.14472 -3.05112 1.06542 -3.10604 -1.01868 -3.13479 -1.02305 1.06430 -1.17212 3.03686 0.95304 3.06358 0.98937 -1.09445 0.96926 -1.10495 3.09441 2.97615 0.89794 -1.23572 -1.18540 3.01957 0.88591 0.89735 -1.18085 2.96867 0.95858 -2.27345 -1.25059 1.80057 2.99142 -0.24060 3.14039 0.02712 0.08916 -3.02411 -2.16214 1.01898 0.95163 -2.15043 0.04085 -3.12129 -3.13877 -0.01773 3.11636 -0.01241 0.01291 -3.11586 3.13123 -0.00656 0.00987 -3.12793 -0.00056 -3.13779 3.12815 -0.00908 -3.14094 0.00336 -0.00316 3.14114 3.13643 -0.00789 -0.00953 3.12934 0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00027 0.00005 -0.00005 -0.00027 -0.00022 -0.00006 -0.00009 -0.00022 -0.00006 -0.00010 -0.00021 -0.00005 -0.00009 -0.00036 -0.00029 -0.00033 -0.00033 -0.00026 -0.00030 -0.00036 -0.00030 -0.00033 -0.00025 -0.00026 -0.00026 -0.00032 -0.00033 -0.00033 -0.00027 -0.00028 -0.00028 -0.00010 -0.00006 -0.00005 -0.00004 -0.00001 0.00000 -0.00009 -0.00006 -0.00005 0.00006 -0.00020 0.00001 -0.00025 0.00008 -0.00018 0.00012 -0.00000 0.00039 0.00026 -0.00063 -0.00055 -0.00051 -0.00042 0.00011 0.00015 0.00003 0.00007 -0.00012 -0.00006 -0.00004 0.00002 -0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 3.32723 3.32572 2.71465 1.82314 2.59709 2.73292 2.50777 2.46132 2.52420 2.58233 1.91996 2.95645 2.90618 2.91277 2.90424 2.85638 2.06204 2.06817 2.06422 2.06659 2.06869 2.06610 2.06919 2.06684 2.06571 2.06419 2.52197 2.78730 2.05197 2.64688 2.64891 2.03294 2.62739 2.62574 2.04770 2.03658 2.62666 2.04397 2.62864 2.04519 1.90047 2.10927 1.93590 2.23800 1.82727 1.87541 2.19234 2.21540 1.89506 1.87136 1.97338 1.90112 1.91976 1.90151 1.97669 1.86396 1.90540 2.00730 1.84974 1.85560 1.94512 1.95040 1.91600 1.88570 1.88214 1.88205 1.95686 1.91651 1.94468 1.86802 1.89276 1.88190 1.91085 1.94581 1.95848 1.87974 1.86792 1.89779 2.03333 2.03162 2.21495 2.19131 2.06291 2.02865 2.11410 2.11862 2.04982 1.85643 2.20365 2.22309 2.08933 2.05992 2.13376 2.12354 2.07546 2.08412 1.92974 2.18775 2.16567 2.06272 2.10694 2.11352 2.07266 2.10433 2.10619 2.07401 2.08542 2.12375 -1.10959 2.94624 0.94676 3.13964 0.00315 2.25960 -0.80104 -0.88806 2.33448 -0.00654 3.13879 3.14063 0.00277 0.00150 3.13545 0.00720 -3.13819 3.13951 -0.00588 -0.00555 -3.13961 -3.13770 0.01143 3.13297 -0.99997 1.04446 1.08145 -3.05149 -1.00706 -1.01467 1.13558 -3.10318 -0.96737 1.14443 -3.05144 1.06509 -3.10630 -1.01898 -3.13515 -1.02335 1.06397 -1.17237 3.03660 0.95277 3.06326 0.98904 -1.09478 0.96898 -1.10523 3.09413 2.97605 0.89788 -1.23578 -1.18545 3.01957 0.88591 0.89726 -1.18091 2.96862 0.95865 -2.27365 -1.25057 1.80032 2.99151 -0.24078 3.14052 0.02712 0.08955 -3.02385 -2.16278 1.01844 0.95112 -2.15086 0.04096 -3.12114 -3.13874 -0.01766 3.11625 -0.01247 0.01287 -3.11585 3.13123 -0.00656 0.00982 -3.12797 -0.00057 -3.13777 3.12808 -0.00911 -3.14095 0.00335 -0.00318 3.14112 3.13646 -0.00785 -0.00953 3.12934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001758 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.167595e-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 6 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 15 18 39 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 1.7607 1.7598 1.4365 0.9648 1.3743 1.4462 1.3271 1.3025 1.3358 1.3665 1.016 1.5645 1.5379 1.5414 1.5369 1.5116 1.0912 1.0944 1.0923 1.0936 1.0947 1.0933 1.095 1.0937 1.0931 1.0923 1.3345 1.475 1.0859 1.4007 1.4017 1.0758 1.3903 1.3895 1.0836 1.0777 1.39 1.0816 1.391 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 39 39 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 20 108.8866 120.8555 110.9198 128.2241 104.6944 107.453 125.6111 126.9333 108.5749 107.2208 113.0674 108.9275 109.9956 108.9487 113.2584 106.7875 109.1744 115.0119 105.9849 106.3174 111.4467 111.7448 109.7786 108.0424 107.8405 107.8375 112.1211 109.8065 111.4196 107.0299 108.4482 107.8269 109.4825 111.4866 112.2134 107.7037 107.0219 108.7356 116.4967 116.4022 126.9139 125.5527 118.1945 116.2344 121.1238 121.3901 117.4492 106.3656 126.2609 127.3731 119.711 118.0278 122.2511 121.6688 118.9149 119.4123 110.5654 125.3493 124.0837 118.1897 120.7157 121.0942 118.7558 120.5694 120.6743 118.8335 119.4884 121.6779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 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 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 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 -63.5356 168.8492 54.2916 179.9046 0.1713 129.4179 -45.9581 -50.8992 133.7248 -0.3747 179.8398 179.9167 0.1312 0.101 179.65 0.4215 -179.7962 179.8716 -0.346 -0.3333 -179.8892 -179.7741 0.6701 179.5183 -57.2905 59.8487 61.9751 -174.8337 -57.6945 -58.1243 65.0669 -177.7939 -55.4059 65.5874 -174.8161 61.0438 -177.9628 -58.3663 -179.61 -58.6167 60.9798 -67.1574 173.9992 54.6049 175.5301 56.6868 -62.7075 55.5343 -63.3091 177.2966 170.5207 51.4482 -70.8017 -67.9187 173.0088 50.7589 51.4146 -67.658 170.0921 54.9227 -130.2588 -71.6534 103.165 171.396 -13.7856 179.9312 1.5538 5.1085 -173.2689 -123.8817 58.3835 54.5241 -123.2107 2.3408 -178.837 -179.8382 -1.0159 178.5545 -0.7109 0.7396 -178.5259 179.4065 -0.3761 0.5653 -179.2173 -0.0321 -179.7821 179.2298 -0.5202 -179.9627 0.1924 -0.1809 179.9742 179.7041 -0.452 -0.5462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0501342833 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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9.914281 9.320213 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 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9.959539 9.404271 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:-1.4312,-2.23,1.625;-5.6156,.5308,-.4188;2.0036,1.9298,-1.3954;2.5656,-.7661,-.6534;2.8771,-1.8672,.1077;4.587,-1.2536,-1.1228;1.6157,1.7976,1.0781;1.209,1.3315,-.3589;.6946,1.1053,2.0966;1.3829,3.3197,1.1472;3.0861,1.5019,1.4135;1.2531,-.1627,-.5826;.213,-.9977,-.6262;-1.2069,-.6027,-.5677;3.5988,-.399,-1.4009;-2.0647,-1.1271,.4075;-1.7605,.2733,-1.5116;4.1126,-2.1424,-.1995;-3.412,-.7894,.4697;-3.1041,.6261,-1.4795;-3.9128,.0909,-.4822;.1675,1.6303,-.4882;-.3604,1.2949,1.8756;.848,.0239,2.1115;.9003,1.4867,3.1007;2.0696,3.8716,.4974;1.5526,3.6745,2.1673;.3567,3.5803,.868;3.3527,1.996,2.3521;3.7573,1.8784,.6372;3.2718,.4342,1.5502;.4127,-2.0634,-.6849;1.8567,2.8833,-1.3904;3.6247,.4278,-2.0887;-1.1236,.6741,-2.2913;4.6931,-2.9503,.215;-4.0493,-1.1996,1.2414;-3.5137,1.3014,-2.2194;5.5149,-1.2399,-1.5365; 0.4386249 0.1482473 0.1351446 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. 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= 1.17D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.31D-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 6.98001117e+00 -3.56499904e-01 -2.21946543e+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 -0.003945938 -0.009481782 -0.010711942 0.014220348 0.003726758 0.000303840 -0.008028615 0.006950196 0.009956478 0.007549340 0.008561260 0.002113111 0.008187350 -0.012318850 -0.011904004 -0.012616434 -0.001267982 0.003435165 -0.000650908 0.001496949 -0.002593049 0.009711325 -0.005424494 -0.006495393 0.003440108 -0.002677919 -0.003922675 0.000688114 0.005028052 -0.000592461 -0.005475755 -0.000916936 -0.002108112 0.003460523 0.001306590 0.001665601 0.001663014 -0.002107121 0.002138133 -0.003157753 -0.000972164 0.001205696 -0.002780035 0.011640096 0.010550732 0.002655791 0.003141548 0.004221720 -0.001983418 0.002877791 0.004178088 -0.009315542 -0.011610828 -0.004038676 0.003375938 -0.001767674 -0.003634599 0.000181827 0.003209669 0.004341471 -0.006869273 -0.001577605 -0.000437814 -0.001873678 0.000182267 0.000879612 0.001213514 0.000179050 0.000812471 -0.000259301 -0.000952079 0.000832472 -0.000724408 0.000869212 -0.001347102 -0.001237293 -0.000249342 0.001879154 -0.000260493 0.000068105 -0.001628778 0.001701213 -0.000130576 0.000669041 0.000270444 0.000893975 -0.001367071 0.000109765 0.000275050 0.002004927 0.000618485 -0.001533934 0.001008254 -0.000639086 0.000031272 -0.001103203 -0.000306206 0.001774529 0.000349875 0.001964096 0.000442140 -0.001018761 -0.000878606 0.000045529 0.000300900 -0.000008072 -0.000126719 -0.000309144 0.000332397 -0.000083496 -0.000398345 0.001012377 0.000516108 0.000375537 -0.001345158 -0.000016643 0.000388853 0.014220348 0.004471419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.46111774008 -1742.46112818053 -0.000010440456 -1742.46112825860 -0.000000078069 -1742.46112828653 -0.000000027930 -1742.46112829834 -0.000000011808 -1742.46112829893 -0.000000000590 -1742.46112829910 -0.000000000174 -1742.46112829910 0.000000000007 -1742.46112829899 0.000000000105 -1742.46112830 9 1.736637566310e+03 -8.044921487988e+03 2.582069906843e+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) PT86550.400S 2024-10-28T15:56:51.000 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 0.310143 0.385525 -0.258293 0.294804 -0.078109 -0.155046 0.662911 -0.451200 -0.639444 -0.561039 -0.656667 -0.477570 -1.055352 0.356502 0.206735 0.371693 -0.557485 0.093224 -0.538436 -0.591983 0.705251 0.189460 0.166865 0.164543 0.165153 0.157374 0.167906 0.157718 0.169273 0.172168 0.156032 0.216045 0.312058 0.240986 0.180498 0.218827 0.199319 0.184078 0.415534 1.00000 -101.57406 -101.57167 -19.14991 -14.47047 -14.44228 -14.40206 -10.31848 -10.29643 -10.26502 -10.26180 -10.26011 -10.25362 -10.22462 -10.22117 -10.21150 -10.20852 -10.20502 -10.19932 -10.16447 -10.16284 -10.16083 -9.48880 -9.48621 -7.25334 -7.25078 -7.24370 -7.24322 -7.24110 -7.24067 -1.16070 -1.05307 -1.00577 -0.93051 -0.92212 -0.89338 -0.85882 -0.84106 -0.82192 -0.77830 -0.76535 -0.72562 -0.70935 -0.69984 -0.69523 -0.69079 -0.65680 -0.64518 -0.62363 -0.59158 -0.57234 -0.55266 -0.54890 -0.53474 -0.52741 -0.52030 -0.51210 -0.49825 -0.48940 -0.47579 -0.46954 -0.45688 -0.45143 -0.44159 -0.43409 -0.42774 -0.40875 -0.39715 -0.39647 -0.39078 -0.38777 -0.38466 -0.37951 -0.37424 -0.37370 -0.36166 -0.34977 -0.34340 -0.34095 -0.33790 -0.33370 -0.33139 -0.31110 -0.29707 -0.27843 -0.26194 -0.08032 -0.05337 -0.04705 -0.03931 -0.02303 -0.01611 -0.01052 -0.00168 0.00586 0.00856 0.01381 0.02240 0.02373 0.02768 0.02929 0.03482 0.03978 0.04273 0.04636 0.04944 0.05471 0.05675 0.05851 0.06749 0.07014 0.07451 0.07537 0.08237 0.08723 0.08941 0.09404 0.09596 0.09999 0.10294 0.10414 0.10625 0.11000 0.11082 0.11417 0.11961 0.12158 0.12491 0.12539 0.13117 0.13400 0.13981 0.14217 0.14423 0.14678 0.15137 0.15624 0.15777 0.16009 0.16273 0.16611 0.16890 0.17038 0.17202 0.17830 0.17987 0.18230 0.18719 0.18867 0.19236 0.19299 0.19679 0.19802 0.20188 0.20290 0.20733 0.20917 0.20958 0.21501 0.21661 0.22075 0.22184 0.22429 0.22869 0.23244 0.23563 0.23690 0.24190 0.24232 0.24582 0.24835 0.25007 0.25579 0.26271 0.26528 0.26602 0.26951 0.27160 0.27303 0.27543 0.28039 0.28191 0.28583 0.29143 0.29326 0.29640 0.30201 0.30805 0.30950 0.31270 0.32014 0.32906 0.33134 0.33538 0.34097 0.34527 0.34767 0.35052 0.35405 0.36045 0.37117 0.37970 0.38077 0.39270 0.39712 0.41118 0.41291 0.41579 0.42133 0.42619 0.43905 0.44460 0.45543 0.45848 0.46513 0.46772 0.47723 0.48101 0.49645 0.50420 0.50572 0.50851 0.52553 0.52967 0.53738 0.54046 0.54984 0.55507 0.55595 0.56476 0.56991 0.57447 0.58290 0.58562 0.59515 0.59842 0.60340 0.60468 0.61029 0.62237 0.62516 0.63392 0.63752 0.64297 0.64730 0.65123 0.65925 0.66050 0.66784 0.67070 0.67331 0.67896 0.68186 0.68968 0.69303 0.69795 0.70100 0.70383 0.70864 0.71693 0.71998 0.72540 0.72915 0.74112 0.74773 0.75327 0.76026 0.76937 0.77519 0.78101 0.78737 0.79246 0.79591 0.81110 0.81503 0.82601 0.83537 0.84195 0.84580 0.84926 0.85347 0.85779 0.86069 0.87057 0.87290 0.88408 0.88755 0.89214 0.89474 0.90260 0.90877 0.91904 0.92362 0.92964 0.93567 0.94163 0.94722 0.95553 0.96479 0.97187 0.97754 0.99100 0.99577 1.00020 1.01117 1.02223 1.03269 1.04593 1.06230 1.06454 1.07262 1.07757 1.10010 1.10364 1.10839 1.11917 1.13013 1.14414 1.14870 1.16145 1.17697 1.18995 1.20376 1.21396 1.21622 1.23018 1.23923 1.24344 1.24818 1.25461 1.25681 1.29736 1.30563 1.31057 1.32284 1.33005 1.34949 1.37325 1.38291 1.41499 1.43342 1.44037 1.45730 1.46660 1.47013 1.47533 1.49108 1.49461 1.50354 1.50937 1.52434 1.52487 1.54521 1.54924 1.55741 1.56340 1.56645 1.57261 1.58590 1.59181 1.60085 1.60866 1.61009 1.61515 1.62142 1.63368 1.65057 1.65176 1.66641 1.66998 1.67474 1.68546 1.68579 1.69235 1.70450 1.71379 1.71686 1.73919 1.74282 1.74728 1.76475 1.76755 1.77425 1.78211 1.79295 1.80529 1.81397 1.82253 1.82717 1.84572 1.85408 1.86064 1.87185 1.88338 1.90184 1.90428 1.91102 1.93560 1.93979 1.95693 1.96719 1.97310 1.98312 1.98793 2.00772 2.01446 2.02045 2.02921 2.04081 2.04355 2.05063 2.06914 2.09064 2.09833 2.11291 2.12834 2.13533 2.14819 2.15884 2.18417 2.18864 2.20233 2.21812 2.23723 2.23945 2.24713 2.26103 2.26946 2.28931 2.29444 2.31428 2.32058 2.34056 2.36496 2.37006 2.38491 2.40333 2.41238 2.42356 2.44221 2.45575 2.46716 2.46808 2.47845 2.49423 2.50841 2.51281 2.51897 2.52923 2.53353 2.54168 2.55080 2.55366 2.56238 2.56640 2.57478 2.57982 2.58601 2.61096 2.61216 2.62639 2.63341 2.65574 2.66547 2.67920 2.69076 2.69577 2.70613 2.71455 2.72648 2.74191 2.75306 2.75984 2.76296 2.77650 2.77859 2.79579 2.80593 2.81490 2.82181 2.82548 2.83231 2.83966 2.84447 2.86035 2.87353 2.88342 2.89043 2.89390 2.91918 2.92120 2.93264 2.97092 2.99587 3.01804 3.03534 3.04571 3.05996 3.09055 3.09382 3.12236 3.13239 3.14260 3.15641 3.17037 3.18364 3.21115 3.22798 3.27091 3.27831 3.30780 3.34366 3.36069 3.41430 3.45395 3.46828 3.48749 3.53298 3.54548 3.58249 3.62813 3.65691 3.67037 3.74927 3.77951 3.78410 3.78751 3.80145 3.81919 3.82517 3.82977 3.84387 3.84646 3.86266 3.88134 3.94055 3.98576 4.00172 4.05263 4.11919 4.13088 4.15519 4.24329 4.29279 4.29719 4.40856 4.55638 4.74627 4.81308 4.87954 5.06280 5.15386 5.42234 5.45256 5.66154 9.76345 9.80573 23.48103 23.71076 23.79834 23.81293 23.87286 23.89014 23.89923 23.92170 23.97372 23.99163 23.99881 24.00872 24.05760 24.13535 24.23571 25.82285 25.95227 26.10215 26.26695 26.57356 26.74398 35.46351 35.48626 35.63110 49.93881 215.75443 215.80490 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 0.328201 0.395730 -0.286045 0.300668 -0.088197 -0.165132 0.595103 -0.344030 -0.634869 -0.539351 -0.655037 -0.562951 -1.018828 0.365423 0.214547 0.441355 -0.547847 0.089645 -0.667682 -0.607003 0.741686 0.188301 0.166420 0.165071 0.165692 0.153937 0.167423 0.156814 0.168942 0.171993 0.154926 0.216424 0.312115 0.243470 0.184563 0.222746 0.203366 0.187110 0.415298 1.00000 6.97697536e+00 -2.80005990e-01 -2.25173454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.7337 -0.7117 -5.7233 18.6480 -57.6838 -118.7159 -126.9169 -19.7365 -19.0955 2.0029 43.4217 -17.6103 -25.8114 -19.7365 -19.0955 2.0029 482.9459 7.3943 -20.8105 75.0370 -124.5239 -96.0530 35.8231 7.0818 -15.0491 25.1573 -5438.7384 -1904.2704 -1189.0754 -644.2907 -617.9720 -106.4847 -55.8176 -76.7976 -24.1235 -1290.4290 -1245.0678 -515.0282 34.5695 -28.1957 -31.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.4611283 4.936E-9 1.616E-5 32.999506,-12.7496016,-20.2499044,14.9843198,-12.3752059,-1.2495991 C01 [X(C15H18Cl2N3O1)] -7.0632204 -0.3170403 1.9589027 -0.000004083 -0.000012236 -0.000002413 0.000019188 0.000007579 -0.000005441 -0.000009557 0.000027546 0.000010479 -0.000003491 0.000042758 -0.000004660 -0.000022881 -0.000025357 0.000036807 0.000018906 -0.000006592 0.000039421 0.000009848 -0.000010035 0.000028207 0.000006363 -0.000039755 -0.000024117 -0.000009586 -0.000005838 0.000004859 -0.000001242 -0.000024849 -0.000014390 0.000011378 -0.000001355 0.000003270 -0.000044749 -0.000003504 0.000018999 0.000040037 -0.000001747 0.000002794 -0.000048049 -0.000030453 -0.000020691 -0.000002575 -0.000007679 -0.000009257 -0.000001478 0.000016176 0.000026768 0.000003975 0.000023437 0.000003810 0.000026737 0.000036753 -0.000012826 0.000034114 -0.000018904 -0.000029213 0.000021448 0.000012471 0.000000172 -0.000026805 0.000000351 0.000004744 0.000006945 0.000006862 -0.000006146 -0.000000635 -0.000006886 -0.000008664 0.000001895 -0.000006440 -0.000007280 0.000000419 -0.000016540 -0.000009130 0.000003293 0.000003020 -0.000012794 0.000000525 0.000000170 -0.000012289 -0.000002846 0.000005743 -0.000012605 -0.000008167 -0.000008049 -0.000002740 -0.000000706 -0.000001857 -0.000010685 -0.000008044 -0.000008324 0.000001856 0.000002377 0.000006343 0.000001034 -0.000000592 0.000016818 -0.000005612 -0.000006849 0.000007346 -0.000000208 0.000001684 0.000011398 0.000001329 -0.000000731 -0.000001061 0.000018015 -0.000004819 -0.000003328 0.000009392 -0.000002314 0.000007701 -0.000009243 0.000001068 0.000008317 0.000008450 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1214,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; Gaussian 16 GINC-DEPAZ20 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1215,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; 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 6 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 15 18 39 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 1.7607 1.7598 1.4365 0.9648 1.3743 1.4462 1.3271 1.3025 1.3358 1.3665 1.016 1.5645 1.5379 1.5414 1.5369 1.5116 1.0912 1.0944 1.0923 1.0936 1.0947 1.0933 1.095 1.0937 1.0931 1.0923 1.3345 1.475 1.0859 1.4007 1.4017 1.0758 1.3903 1.3895 1.0836 1.0777 1.39 1.0816 1.391 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 18 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 39 39 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 20 108.8866 120.8555 110.9198 128.2241 104.6944 107.453 125.6111 126.9333 108.5749 107.2208 113.0674 108.9275 109.9956 108.9487 113.2584 106.7875 109.1744 115.0119 105.9849 106.3174 111.4467 111.7448 109.7786 108.0424 107.8405 107.8375 112.1211 109.8065 111.4196 107.0299 108.4482 107.8269 109.4825 111.4866 112.2134 107.7037 107.0219 108.7356 116.4967 116.4022 126.9139 125.5527 118.1945 116.2344 121.1238 121.3901 117.4492 106.3656 126.2609 127.3731 119.711 118.0278 122.2511 121.6688 118.9149 119.4123 110.5654 125.3493 124.0837 118.1897 120.7157 121.0942 118.7558 120.5694 120.6743 118.8335 119.4884 121.6779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 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 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 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 -63.5356 168.8492 54.2916 179.9046 0.1713 129.4179 -45.9581 -50.8992 133.7248 -0.3747 179.8398 179.9167 0.1312 0.101 179.65 0.4215 -179.7962 179.8716 -0.346 -0.3333 -179.8892 -179.7741 0.6701 179.5183 -57.2905 59.8487 61.9751 -174.8337 -57.6945 -58.1243 65.0669 -177.7939 -55.4059 65.5874 -174.8161 61.0438 -177.9628 -58.3663 -179.61 -58.6167 60.9798 -67.1574 173.9992 54.6049 175.5301 56.6868 -62.7075 55.5343 -63.3091 177.2966 170.5207 51.4482 -70.8017 -67.9187 173.0088 50.7589 51.4146 -67.658 170.0921 54.9227 -130.2588 -71.6534 103.165 171.396 -13.7856 179.9312 1.5538 5.1085 -173.2689 -123.8817 58.3835 54.5241 -123.2107 2.3408 -178.837 -179.8382 -1.0159 178.5545 -0.7109 0.7396 -178.5259 179.4065 -0.3761 0.5653 -179.2173 -0.0321 -179.7821 179.2298 -0.5202 -179.9627 0.1924 -0.1809 179.9742 179.7041 -0.452 -0.5462 179.2977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00195 0.00304 0.00389 0.00419 0.00612 0.00789 0.00940 0.01107 0.01308 0.01425 0.01648 0.01725 0.01852 0.02062 0.02198 0.02277 0.02439 0.02682 0.02733 0.02936 0.03011 0.03158 0.03670 0.04430 0.04486 0.04513 0.04536 0.04658 0.04673 0.04730 0.04886 0.05188 0.05270 0.05968 0.06067 0.07256 0.07752 0.10135 0.11100 0.11341 0.11354 0.11797 0.11814 0.11901 0.12281 0.12403 0.12577 0.13259 0.13821 0.14282 0.14292 0.14547 0.15200 0.15299 0.15529 0.15555 0.15775 0.17563 0.17871 0.18237 0.18556 0.18686 0.19625 0.20271 0.21989 0.22488 0.22929 0.24115 0.24964 0.25452 0.26701 0.27323 0.27562 0.28089 0.30243 0.31166 0.31992 0.32879 0.32998 0.33060 0.33168 0.33260 0.33328 0.33395 0.33855 0.34140 0.34178 0.34542 0.35126 0.35450 0.35834 0.36245 0.36410 0.36689 0.37811 0.38278 0.40219 0.41975 0.43121 0.43404 0.45246 0.45832 0.46235 0.46783 0.49118 0.50464 0.51757 0.52480 0.62746 0.64083 Angle between quadratic step and forces= 73.11 degrees. 1 2 0.00083666 0.00000046 0.00000029 0.00000002 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 3.32716 3.32560 2.71457 1.82313 2.59713 2.73296 2.50777 2.46136 2.52424 2.58237 1.91996 2.95647 2.90617 2.91278 2.90423 2.85642 2.06203 2.06818 2.06424 2.06658 2.06872 2.06610 2.06920 2.06685 2.06571 2.06418 2.52192 2.78734 2.05199 2.64688 2.64887 2.03295 2.62737 2.62572 2.04769 2.03658 2.62665 2.04399 2.62867 2.04520 1.90043 2.10933 1.93592 2.23793 1.82726 1.87541 2.19233 2.21540 1.89499 1.87136 1.97340 1.90114 1.91979 1.90151 1.97673 1.86379 1.90545 2.00734 1.84979 1.85559 1.94511 1.95032 1.91600 1.88570 1.88217 1.88212 1.95688 1.91648 1.94464 1.86802 1.89278 1.88193 1.91083 1.94581 1.95849 1.87979 1.86788 1.89779 2.03325 2.03160 2.21507 2.19131 2.06288 2.02867 2.11401 2.11866 2.04988 1.85643 2.20367 2.22308 2.08935 2.05997 2.13368 2.12352 2.07546 2.08414 1.92973 2.18776 2.16567 2.06280 2.10689 2.11349 2.07268 2.10433 2.10616 2.07403 2.08547 2.12368 -1.10891 2.94697 0.94757 3.13993 0.00299 2.25877 -0.80212 -0.88836 2.33394 -0.00654 3.13880 3.14014 0.00229 0.00176 3.13548 0.00736 -3.13803 3.13935 -0.00604 -0.00582 -3.13966 -3.13765 0.01169 3.13318 -0.99991 1.04456 1.08167 -3.05142 -1.00696 -1.01446 1.13563 -3.10309 -0.96702 1.14472 -3.05112 1.06542 -3.10604 -1.01868 -3.13479 -1.02305 1.06430 -1.17212 3.03686 0.95304 3.06358 0.98937 -1.09445 0.96926 -1.10495 3.09441 2.97615 0.89794 -1.23572 -1.18540 3.01957 0.88591 0.89735 -1.18085 2.96867 0.95858 -2.27345 -1.25059 1.80057 2.99142 -0.24060 3.14039 0.02712 0.08916 -3.02411 -2.16214 1.01898 0.95163 -2.15043 0.04085 -3.12129 -3.13877 -0.01773 3.11636 -0.01241 0.01291 -3.11586 3.13123 -0.00656 0.00987 -3.12793 -0.00056 -3.13779 3.12815 -0.00908 -3.14094 0.00336 -0.00316 3.14114 3.13643 -0.00789 -0.00953 3.12934 0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 0.00011 0.00002 0.00003 -0.00011 0.00001 -0.00008 -0.00003 -0.00001 -0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00009 -0.00012 -0.00003 0.00002 0.00010 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00007 -0.00005 0.00011 0.00002 -0.00001 0.00000 0.00001 0.00009 0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00003 0.00021 -0.00006 -0.00010 -0.00008 0.00006 0.00003 0.00011 0.00001 -0.00001 -0.00005 -0.00009 0.00003 0.00007 0.00007 -0.00005 -0.00008 -0.00006 0.00004 0.00002 0.00006 -0.00008 -0.00001 -0.00005 0.00010 0.00006 -0.00020 0.00014 -0.00005 -0.00009 0.00011 -0.00001 -0.00011 0.00002 0.00006 -0.00008 -0.00002 -0.00009 0.00011 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00004 -0.00000 -0.00003 0.00003 -0.00000 -0.00004 0.00004 0.00007 0.00006 -0.00009 -0.00055 0.00015 0.00171 0.00220 0.00087 0.00136 -0.00000 0.00002 0.00077 0.00080 -0.00024 -0.00006 -0.00015 -0.00017 0.00029 0.00026 0.00025 0.00007 -0.00019 -0.00037 -0.00029 -0.00011 -0.00015 -0.00028 -0.00010 -0.00014 -0.00028 -0.00009 -0.00013 -0.00005 0.00003 -0.00001 -0.00000 0.00007 0.00004 -0.00011 -0.00003 -0.00007 -0.00008 -0.00009 -0.00012 -0.00017 -0.00018 -0.00020 -0.00005 -0.00006 -0.00008 0.00035 0.00040 0.00040 0.00044 0.00050 0.00050 0.00032 0.00038 0.00038 -0.00013 -0.00067 -0.00019 -0.00073 -0.00008 -0.00061 0.00031 0.00021 0.00085 0.00074 -0.00142 -0.00113 -0.00131 -0.00103 0.00046 0.00043 0.00019 0.00016 -0.00035 -0.00019 -0.00008 0.00007 -0.00015 -0.00018 -0.00012 -0.00015 -0.00004 0.00001 -0.00019 -0.00015 -0.00003 -0.00001 0.00001 0.00003 0.00010 0.00008 0.00006 0.00004 0.00009 0.00010 0.00011 0.00002 0.00003 -0.00011 0.00001 -0.00008 -0.00003 -0.00001 -0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00009 -0.00012 -0.00003 0.00002 0.00010 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00007 -0.00005 0.00011 0.00002 -0.00001 0.00000 0.00001 0.00009 0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00003 0.00021 -0.00006 -0.00010 -0.00008 0.00006 0.00003 0.00011 0.00001 -0.00001 -0.00005 -0.00009 0.00003 0.00007 0.00007 -0.00005 -0.00008 -0.00006 0.00004 0.00002 0.00006 -0.00008 -0.00001 -0.00005 0.00010 0.00006 -0.00020 0.00014 -0.00005 -0.00009 0.00011 -0.00001 -0.00011 0.00002 0.00006 -0.00008 -0.00002 -0.00009 0.00011 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00004 -0.00000 -0.00003 0.00003 -0.00000 -0.00004 0.00004 0.00007 0.00006 -0.00009 -0.00055 0.00015 0.00171 0.00220 0.00087 0.00136 -0.00000 0.00002 0.00077 0.00080 -0.00024 -0.00006 -0.00015 -0.00017 0.00029 0.00026 0.00025 0.00007 -0.00019 -0.00037 -0.00029 -0.00011 -0.00015 -0.00028 -0.00010 -0.00014 -0.00028 -0.00009 -0.00013 -0.00005 0.00003 -0.00001 -0.00000 0.00007 0.00004 -0.00011 -0.00003 -0.00007 -0.00008 -0.00009 -0.00012 -0.00017 -0.00018 -0.00020 -0.00005 -0.00006 -0.00008 0.00035 0.00040 0.00040 0.00044 0.00050 0.00050 0.00032 0.00038 0.00038 -0.00013 -0.00067 -0.00019 -0.00073 -0.00008 -0.00061 0.00031 0.00021 0.00085 0.00074 -0.00142 -0.00113 -0.00131 -0.00103 0.00046 0.00043 0.00019 0.00016 -0.00035 -0.00019 -0.00008 0.00007 -0.00015 -0.00018 -0.00012 -0.00015 -0.00004 0.00001 -0.00019 -0.00015 -0.00003 -0.00001 0.00001 0.00003 0.00010 0.00008 0.00006 0.00004 3.32725 3.32570 2.71469 1.82315 2.59716 2.73285 2.50778 2.46128 2.52420 2.58236 1.91996 2.95644 2.90619 2.91278 2.90422 2.85637 2.06203 2.06818 2.06424 2.06659 2.06872 2.06611 2.06920 2.06685 2.06570 2.06420 2.52201 2.78721 2.05196 2.64690 2.64897 2.03293 2.62742 2.62573 2.04770 2.03659 2.62667 2.04396 2.62867 2.04519 1.90044 2.10926 1.93587 2.23805 1.82728 1.87540 2.19233 2.21542 1.89508 1.87138 1.97343 1.90109 1.91973 1.90148 1.97670 1.86400 1.90539 2.00724 1.84970 1.85565 1.94514 1.95042 1.91601 1.88568 1.88212 1.88203 1.95691 1.91656 1.94471 1.86798 1.89270 1.88188 1.91087 1.94583 1.95856 1.87971 1.86788 1.89775 2.03335 2.03166 2.21487 2.19145 2.06283 2.02858 2.11412 2.11864 2.04977 1.85645 2.20373 2.22300 2.08933 2.05989 2.13379 2.12356 2.07546 2.08409 1.92975 2.18776 2.16565 2.06272 2.10693 2.11353 2.07268 2.10430 2.10620 2.07403 2.08543 2.12372 -1.10883 2.94703 0.94748 3.13938 0.00314 2.26048 -0.79992 -0.88749 2.33530 -0.00654 3.13882 3.14091 0.00309 0.00152 3.13543 0.00721 -3.13821 3.13964 -0.00578 -0.00556 -3.13959 -3.13784 0.01132 3.13289 -1.00002 1.04441 1.08139 -3.05152 -1.00710 -1.01474 1.13554 -3.10322 -0.96706 1.14474 -3.05113 1.06541 -3.10596 -1.01865 -3.13490 -1.02309 1.06423 -1.17220 3.03677 0.95292 3.06341 0.98919 -1.09465 0.96920 -1.10501 3.09432 2.97650 0.89835 -1.23532 -1.18496 3.02007 0.88641 0.89767 -1.18048 2.96904 0.95845 -2.27411 -1.25078 1.79984 2.99135 -0.24121 3.14071 0.02732 0.09001 -3.02337 -2.16356 1.01785 0.95032 -2.15146 0.04131 -3.12087 -3.13858 -0.01757 3.11602 -0.01260 0.01283 -3.11579 3.13109 -0.00674 0.00975 -3.12808 -0.00060 -3.13778 3.12796 -0.00923 -3.14097 0.00335 -0.00315 3.14117 3.13653 -0.00780 -0.00947 3.12937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004130 0.000837 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.730272e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 85 85 1983.8073671145 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 -0.0499878383 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.413723 0.000000 6.182630 7.807952 0.000000 4.827882 8.286676 2.852054 0.000000 4.582104 8.840520 4.176063 1.374342 0.000000 6.687514 10.381413 4.108839 2.131733 2.194168 0.000000 5.079792 7.492517 2.507199 3.236156 3.995381 4.794019 0.000000 4.857114 6.871749 1.436491 2.515340 3.637595 4.321733 1.564498 0.000000 3.983195 6.817329 3.819340 3.816466 4.189853 5.574999 1.537878 2.519039 0.000000 6.240749 7.694797 2.963369 4.618919 5.496969 6.027818 1.541378 2.500272 2.505740 0.000000 5.863265 8.945403 3.040454 3.112322 3.619248 4.034650 1.536852 2.587222 2.518604 2.505236 0.000000 4.043869 6.905631 2.366973 1.446219 2.453394 3.549178 2.594643 1.511554 3.016310 3.890531 3.180394 0.000000 3.047909 6.029277 3.516885 2.364110 2.896956 4.409556 3.561719 2.547343 3.473943 4.811814 4.320050 1.334543 0.000000 2.739763 4.554525 4.172104 3.777006 4.328368 5.856753 4.054307 3.101911 3.692113 5.003345 5.175366 2.499145 1.474995 0.000000 6.148955 9.313149 2.822780 1.327053 2.225381 1.335769 3.860468 3.129139 4.788562 5.023127 3.434680 2.495515 3.524528 4.881668 0.000000 1.760658 4.005056 5.398757 4.763969 5.005950 6.826667 4.748562 4.165309 3.930682 5.675134 5.869768 3.594228 2.504643 1.400666 5.989646 0.000000 4.026565 4.015264 4.114164 4.531218 5.358356 6.540177 4.519828 3.356599 4.442839 5.121585 5.792666 3.183596 2.508831 1.401722 5.402459 2.395150 0.000000 5.836987 10.091202 4.739257 2.119780 1.302496 1.366530 4.836314 4.530358 5.244301 6.252920 4.115338 3.498900 4.086468 5.550086 2.178676 6.289550 6.484648 0.000000 2.708048 2.718154 6.340447 6.082185 6.391068 8.169178 5.686832 5.151571 4.806283 6.350934 6.954524 4.823204 3.792726 2.444035 7.266533 1.390342 2.789649 7.674484 0.000000 4.538016 2.728007 5.272155 5.896236 6.671647 7.925500 5.494570 4.511811 5.239089 5.855614 6.888732 4.517967 3.790498 2.437320 6.781271 2.777561 1.389473 7.834746 2.428518 0.000000 3.998204 1.759833 6.262578 6.537089 7.091274 8.629345 5.992678 5.271427 5.376585 6.412872 7.387119 5.173168 4.269464 2.794709 7.583443 2.385556 2.392753 8.335178 1.389965 1.391034 0.000000 4.682263 5.887177 2.069742 3.394172 4.464223 5.315205 2.139759 1.091180 2.689742 2.646840 3.485801 2.098161 2.632008 2.623319 4.089567 3.659029 2.570230 5.466236 4.425531 3.562957 4.361098 0.000000 3.692540 5.784942 4.085450 4.382361 4.858604 6.321617 2.189442 2.730863 1.094433 2.769358 3.483500 3.281933 3.441514 3.207414 5.411136 3.305477 3.804876 6.010753 3.953859 4.385414 4.430445 2.445161 0.000000 3.242200 6.959759 4.155206 3.349402 3.421734 5.106139 2.191577 2.818346 1.092348 3.475367 2.771368 2.730738 2.990271 3.434173 4.481333 3.565433 4.471392 4.548711 4.637300 5.373732 5.421975 3.130797 1.769619 0.000000 4.629005 7.467149 4.650596 4.684138 4.910568 6.240111 2.167765 3.476821 1.093588 2.721948 2.761246 4.051122 4.531468 4.718397 5.576915 4.782926 5.461270 5.863450 5.540622 6.144441 6.160531 3.665764 1.768354 1.766636 0.000000 7.124412 8.429870 2.712447 4.804044 5.808436 5.935580 2.201150 2.815285 3.478624 1.094717 2.736499 4.255462 5.331022 5.647089 4.917376 6.487498 5.626121 6.389687 7.195346 6.419362 7.144397 3.100431 3.800478 4.347709 3.719204 0.000000 6.637849 8.243483 3.992494 5.357376 6.058578 6.657270 2.171011 3.462586 2.709628 1.093332 2.764086 4.730344 5.606070 5.778434 5.789024 6.263985 6.006618 6.781711 6.888797 6.654119 7.052208 3.626185 3.067110 3.718407 2.466436 1.759218 0.000000 6.126186 6.828221 3.249499 5.107362 6.050282 6.725036 2.192610 2.699795 2.783792 1.094973 3.473772 4.113190 4.817867 4.690871 5.611980 5.313700 4.591458 6.927897 5.784130 5.120115 5.676996 2.382816 2.598580 3.799470 3.108690 1.776517 1.768431 0.000000 6.424463 9.500267 3.983410 4.157129 4.493033 4.915172 2.163187 3.519407 2.814985 2.661541 1.093728 4.204828 5.262138 6.005711 4.458903 6.548522 6.636290 4.920828 7.553952 7.632002 8.028098 4.283228 3.808607 3.196924 2.614152 2.933313 2.468115 3.699773 0.000000 6.691508 9.528071 2.685065 3.174829 3.883886 3.687273 2.188045 2.790215 3.479683 2.824051 1.093129 3.453315 4.736126 5.679088 3.060384 6.556093 6.135202 4.122283 7.651437 7.288914 7.954883 3.770265 4.339352 3.751898 3.792710 2.615556 3.229226 3.809733 1.765875 0.000000 5.405753 9.103472 3.538599 2.606800 2.744572 3.423984 2.196449 2.950451 2.718678 3.472260 1.092318 2.996719 4.017899 5.061620 3.083889 5.676434 5.892796 3.226015 6.880244 7.061747 7.474495 3.901591 3.746985 2.521515 3.022521 3.790793 3.719701 4.342997 1.757516 1.776273 0.000000 2.960288 6.568254 4.356817 2.513724 2.596177 4.274595 4.411643 3.502312 4.225760 5.768513 4.925576 2.080730 1.085864 2.184195 3.665241 2.864923 3.296504 3.732399 4.193407 4.498105 4.836619 3.707066 4.293307 3.516526 5.212626 6.274381 6.508334 5.853782 5.860503 5.335982 4.405465 0.000000 6.785974 7.893981 0.964760 3.789957 5.084562 4.963905 2.707482 1.972680 4.083035 2.618051 3.358757 3.208624 4.283503 4.713324 3.715992 5.890150 4.462228 5.636012 6.686414 5.450967 6.473820 2.288544 4.255041 4.632142 4.799484 2.141402 3.657281 2.799311 4.126870 2.955212 4.080178 5.201285 0.000000 6.813055 9.390586 2.316164 2.146432 3.263441 2.164748 3.992592 3.105510 5.153770 4.884602 3.702514 2.870777 3.976286 5.169148 1.075788 6.404556 5.418275 3.226879 7.585634 6.759232 7.714194 3.994919 5.687576 5.051153 5.955902 4.578859 5.740030 5.418486 4.717356 3.090683 3.655959 4.300444 3.105287 0.000000 4.885221 4.868779 3.487005 4.285637 5.312179 6.139416 4.485412 3.099595 4.769207 5.010489 5.668506 3.044450 2.711800 2.146578 4.923951 3.378379 1.083591 6.302823 3.873151 2.140934 3.375270 2.415047 4.281451 4.867674 5.816351 5.310107 6.003667 4.540788 6.583718 5.818106 5.842467 3.526297 3.817719 4.759019 0.000000 6.325663 10.899045 5.800134 3.170337 2.117127 2.163217 5.723372 5.549931 5.998025 7.151116 4.882640 4.498866 4.958963 6.397953 3.212078 7.002062 7.417662 1.077713 8.392047 8.743999 9.154070 6.477374 6.805676 5.217912 6.511416 7.314431 7.586934 7.866335 5.552432 4.936600 3.906049 4.462927 6.682263 4.226061 7.297332 0.000000 2.839633 2.864182 7.306413 6.894559 7.050311 8.954255 6.411095 6.051269 5.343077 7.066953 7.631623 5.702456 4.657881 3.421727 8.131194 2.153889 3.871273 8.341591 1.081633 3.410210 2.157503 5.364841 4.498111 5.122325 5.930614 7.981944 7.483050 6.511549 8.138494 8.413282 7.507583 4.936257 7.647082 8.522231 4.954782 8.974873 0.000000 5.620235 2.873028 5.613797 6.609407 7.503222 8.564577 6.118055 5.076066 6.031250 6.275678 7.536252 5.248371 4.659663 3.416864 7.358580 3.859800 2.152104 8.608122 3.407799 1.082274 2.154612 4.081257 5.168399 6.277996 6.915302 6.720080 7.109335 5.450287 8.278155 7.833346 7.810591 5.393861 5.659623 7.192844 2.472082 9.557937 4.303344 0.000000 7.695679 11.325788 4.732482 3.114943 3.170890 1.015999 5.591608 5.151655 6.475726 6.713086 4.703047 4.498100 5.384935 6.821109 2.096903 7.825748 7.431181 2.137332 9.160613 8.818862 9.579398 6.158833 7.251692 6.056744 7.087431 6.491156 7.319110 7.458106 5.501579 4.187849 4.166727 5.237889 5.514050 2.580539 6.950037 2.582255 9.959539 9.404271 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:-1.4312,-2.23,1.625;-5.6156,.5308,-.4188;2.0036,1.9298,-1.3954;2.5656,-.7661,-.6534;2.8771,-1.8672,.1077;4.587,-1.2536,-1.1228;1.6157,1.7976,1.0781;1.209,1.3315,-.3589;.6946,1.1053,2.0966;1.3829,3.3197,1.1472;3.0861,1.5019,1.4135;1.2531,-.1627,-.5826;.213,-.9977,-.6262;-1.2069,-.6027,-.5677;3.5988,-.399,-1.4009;-2.0647,-1.1271,.4075;-1.7605,.2733,-1.5116;4.1126,-2.1424,-.1995;-3.412,-.7894,.4697;-3.1041,.6261,-1.4795;-3.9128,.0909,-.4822;.1675,1.6303,-.4882;-.3604,1.2949,1.8756;.848,.0239,2.1115;.9003,1.4867,3.1007;2.0696,3.8716,.4974;1.5526,3.6745,2.1673;.3567,3.5803,.868;3.3527,1.996,2.3521;3.7573,1.8784,.6372;3.2718,.4342,1.5502;.4127,-2.0634,-.6849;1.8567,2.8833,-1.3904;3.6247,.4278,-2.0887;-1.1236,.6741,-2.2913;4.6931,-2.9503,.215;-4.0493,-1.1996,1.2414;-3.5137,1.3014,-2.2194;5.5149,-1.2399,-1.5365; 0.4386249 0.1482473 0.1351446 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= 1.17D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.31D-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 -1742.46112829920 -1742.46112829905 0.000000000147 -1742.46112830 2 1.736637564951e+03 -8.044921482525e+03 2.582069902739e+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= 810000000 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= 3.03D+02 8.26D+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= 3.81D+01 7.97D-01. 117 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 3.66D-01 5.83D-02. 117 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 1.85D-03 4.59D-03. 117 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 5.88D-06 3.05D-04. 107 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.24D-08 1.40D-05. 40 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.82D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 2.23D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 735 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.200 -20.137 264.170 -8.792 -40.496 252.019 409.783 -20.529 299.505 -15.627 -56.822 293.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79810.900S 2024-10-28T18:43:53.000 -101.57406 -101.57167 -19.14991 -14.47047 -14.44228 -14.40206 -10.31848 -10.29643 -10.26502 -10.26180 -10.26011 -10.25362 -10.22462 -10.22117 -10.21150 -10.20852 -10.20502 -10.19932 -10.16447 -10.16284 -10.16083 -9.48880 -9.48621 -7.25334 -7.25078 -7.24370 -7.24322 -7.24110 -7.24067 -1.16070 -1.05307 -1.00577 -0.93051 -0.92212 -0.89338 -0.85882 -0.84106 -0.82192 -0.77830 -0.76535 -0.72562 -0.70935 -0.69984 -0.69523 -0.69079 -0.65680 -0.64518 -0.62363 -0.59158 -0.57234 -0.55266 -0.54890 -0.53474 -0.52741 -0.52030 -0.51210 -0.49825 -0.48940 -0.47579 -0.46954 -0.45688 -0.45143 -0.44159 -0.43409 -0.42774 -0.40875 -0.39715 -0.39647 -0.39078 -0.38777 -0.38466 -0.37951 -0.37424 -0.37370 -0.36166 -0.34977 -0.34340 -0.34095 -0.33790 -0.33370 -0.33139 -0.31110 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35.46351 35.48626 35.63110 49.93881 215.75443 215.80490 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 0.328201 0.395730 -0.286045 0.300668 -0.088197 -0.165132 0.595103 -0.344030 -0.634869 -0.539351 -0.655037 -0.562951 -1.018828 0.365422 0.214547 0.441355 -0.547847 0.089645 -0.667682 -0.607003 0.741686 0.188301 0.166420 0.165071 0.165692 0.153937 0.167423 0.156814 0.168942 0.171993 0.154926 0.216424 0.312115 0.243470 0.184563 0.222746 0.203366 0.187110 0.415298 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 0.328201 0.395730 0.026070 0.300668 -0.088197 0.250166 0.595103 -0.155728 -0.137686 -0.061177 -0.159176 -0.562951 -0.802404 0.365422 0.458018 0.441355 -0.363284 0.312391 -0.464316 -0.419893 0.741686 1.00000 6.97697509e+00 -2.80005943e-01 -2.25173464e+00 3.86199928e+02 -2.01369211e+01 2.64169667e+02 -8.79176600e+00 -4.04961005e+01 2.52018997e+02 -11.6645 0.0017 0.0023 0.0029 4.4048 9.3677 28.4970 34.0034 41.5157 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 28.0305 33.8892 41.2899 53.2419 59.6604 76.6961 98.3665 138.9056 153.0589 167.0105 168.3594 200.4117 227.7634 234.1856 246.5557 264.9961 282.3264 284.4436 303.7454 323.5552 337.3483 359.3281 375.2996 399.2160 406.9682 435.3324 441.9102 464.4003 482.6790 533.6285 570.1503 608.8893 630.9847 644.5357 670.0271 679.7484 702.0886 729.4799 732.3541 765.5483 801.7500 833.9728 860.7427 878.3139 887.1567 904.7109 909.6762 930.6146 944.1012 953.4763 973.5272 974.5501 976.9955 989.4121 1024.6127 1028.7529 1057.4872 1066.3321 1070.9543 1112.7030 1122.0616 1143.6549 1170.3318 1217.6711 1222.5279 1238.2168 1239.2502 1252.9949 1258.3154 1267.7305 1293.2730 1304.3281 1367.4316 1377.3166 1382.6358 1403.2772 1404.9413 1409.8203 1430.0552 1439.1988 1460.8680 1475.7353 1478.7412 1488.4886 1496.7405 1497.9110 1510.8941 1514.7602 1553.1718 1584.8261 1591.2358 1619.8848 1717.1609 3013.6601 3023.4336 3032.5842 3074.4574 3080.1422 3084.4897 3087.9904 3091.1417 3099.1351 3105.3384 3160.9056 3183.6867 3209.0867 3212.9449 3288.7570 3303.9675 3583.9186 3816.3101 8.4078 5.4457 3.6336 5.6412 4.1557 4.1066 5.6939 5.1198 4.5991 1.2404 5.7065 8.1367 3.8443 1.5241 4.0240 1.4169 3.8490 1.6072 2.6777 2.3439 1.9595 4.1610 2.6714 10.2865 2.3471 2.6978 3.9507 5.2652 4.5307 3.6009 4.0796 3.3377 2.9163 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0.796 1.393 0.841 27 0.802 1.379 0.821 28 0.822 1.329 0.753 29 0.839 1.288 0.703 30 0.889 1.176 0.579 31 0.926 1.096 0.504 32 0.968 1.013 0.435 0.211328e+24 23.324957 53.707697 0.986240e+08 7.993982 18.406825 0.100000e+01 0.000000 0.000000 0.231444e+09 8.364446 19.259848 0.925824e+07 6.966529 16.041025 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.7337 -0.7117 -5.7233 18.6480 -57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029 43.4217 -17.6103 -25.8114 -19.7365 -19.0955 2.0029 482.9459 7.3943 -20.8105 75.0370 -124.5239 -96.0530 35.8231 7.0817 -15.0491 25.1573 -5438.7386 -1904.2704 -1189.0754 -644.2907 -617.9720 -106.4847 -55.8176 -76.7977 -24.1235 -1290.4291 -1245.0678 -515.0283 34.5695 -28.1957 -31.5866 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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 -1742.4611283 3.322E-9 1.616E-5 0.311935 0.3326705 -1742.1284578 -1742.1275136 -1742.1999033 32.9995072,-12.7496023,-20.2499049,14.9843192,-12.3752058,-1.2495993 C01 [X(C15H18Cl2N3O1)] -7.0632201 -0.3170402 1.9589029 -0.2319479 -0.1763743 -0.1680708 -0.1841275 -0.5046442 -0.4313352 -0.1621439 -0.4409815 -0.5314419 -1.1539473 -0.2571618 -0.0326118 -0.2874476 -0.1720603 -0.0383388 0.0015641 -0.0235367 -0.1125806 -0.7526848 0.1711446 0.1667574 0.4073124 -0.8792029 -0.2685559 0.2207847 -0.2533379 -1.0544131 -0.4191312 -0.0325944 0.0683798 -0.1853635 -0.2270783 0.1195792 0.112714 0.0591286 -0.0114886 -0.4815604 -0.0735322 0.0245998 0.3181314 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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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1214,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; Gaussian 16 28-Oct-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1215,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; 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 1983.8073671145 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 -0.0499878383 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413723 0.000000 6.182630 7.807952 0.000000 4.827882 8.286676 2.852054 0.000000 4.582104 8.840520 4.176063 1.374342 0.000000 6.687514 10.381413 4.108839 2.131733 2.194168 0.000000 5.079792 7.492517 2.507199 3.236156 3.995381 4.794019 0.000000 4.857114 6.871749 1.436491 2.515340 3.637595 4.321733 1.564498 0.000000 3.983195 6.817329 3.819340 3.816466 4.189853 5.574999 1.537878 2.519039 0.000000 6.240749 7.694797 2.963369 4.618919 5.496969 6.027818 1.541378 2.500272 2.505740 0.000000 5.863265 8.945403 3.040454 3.112322 3.619248 4.034650 1.536852 2.587222 2.518604 2.505236 0.000000 4.043869 6.905631 2.366973 1.446219 2.453394 3.549178 2.594643 1.511554 3.016310 3.890531 3.180394 0.000000 3.047909 6.029277 3.516885 2.364110 2.896956 4.409556 3.561719 2.547343 3.473943 4.811814 4.320050 1.334543 0.000000 2.739763 4.554525 4.172104 3.777006 4.328368 5.856753 4.054307 3.101911 3.692113 5.003345 5.175366 2.499145 1.474995 0.000000 6.148955 9.313149 2.822780 1.327053 2.225381 1.335769 3.860468 3.129139 4.788562 5.023127 3.434680 2.495515 3.524528 4.881668 0.000000 1.760658 4.005056 5.398757 4.763969 5.005950 6.826667 4.748562 4.165309 3.930682 5.675134 5.869768 3.594228 2.504643 1.400666 5.989646 0.000000 4.026565 4.015264 4.114164 4.531218 5.358356 6.540177 4.519828 3.356599 4.442839 5.121585 5.792666 3.183596 2.508831 1.401722 5.402459 2.395150 0.000000 5.836987 10.091202 4.739257 2.119780 1.302496 1.366530 4.836314 4.530358 5.244301 6.252920 4.115338 3.498900 4.086468 5.550086 2.178676 6.289550 6.484648 0.000000 2.708048 2.718154 6.340447 6.082185 6.391068 8.169178 5.686832 5.151571 4.806283 6.350934 6.954524 4.823204 3.792726 2.444035 7.266533 1.390342 2.789649 7.674484 0.000000 4.538016 2.728007 5.272155 5.896236 6.671647 7.925500 5.494570 4.511811 5.239089 5.855614 6.888732 4.517967 3.790498 2.437320 6.781271 2.777561 1.389473 7.834746 2.428518 0.000000 3.998204 1.759833 6.262578 6.537089 7.091274 8.629345 5.992678 5.271427 5.376585 6.412872 7.387119 5.173168 4.269464 2.794709 7.583443 2.385556 2.392753 8.335178 1.389965 1.391034 0.000000 4.682263 5.887177 2.069742 3.394172 4.464223 5.315205 2.139759 1.091180 2.689742 2.646840 3.485801 2.098161 2.632008 2.623319 4.089567 3.659029 2.570230 5.466236 4.425531 3.562957 4.361098 0.000000 3.692540 5.784942 4.085450 4.382361 4.858604 6.321617 2.189442 2.730863 1.094433 2.769358 3.483500 3.281933 3.441514 3.207414 5.411136 3.305477 3.804876 6.010753 3.953859 4.385414 4.430445 2.445161 0.000000 3.242200 6.959759 4.155206 3.349402 3.421734 5.106139 2.191577 2.818346 1.092348 3.475367 2.771368 2.730738 2.990271 3.434173 4.481333 3.565433 4.471392 4.548711 4.637300 5.373732 5.421975 3.130797 1.769619 0.000000 4.629005 7.467149 4.650596 4.684138 4.910568 6.240111 2.167765 3.476821 1.093588 2.721948 2.761246 4.051122 4.531468 4.718397 5.576915 4.782926 5.461270 5.863450 5.540622 6.144441 6.160531 3.665764 1.768354 1.766636 0.000000 7.124412 8.429870 2.712447 4.804044 5.808436 5.935580 2.201150 2.815285 3.478624 1.094717 2.736499 4.255462 5.331022 5.647089 4.917376 6.487498 5.626121 6.389687 7.195346 6.419362 7.144397 3.100431 3.800478 4.347709 3.719204 0.000000 6.637849 8.243483 3.992494 5.357376 6.058578 6.657270 2.171011 3.462586 2.709628 1.093332 2.764086 4.730344 5.606070 5.778434 5.789024 6.263985 6.006618 6.781711 6.888797 6.654119 7.052208 3.626185 3.067110 3.718407 2.466436 1.759218 0.000000 6.126186 6.828221 3.249499 5.107362 6.050282 6.725036 2.192610 2.699795 2.783792 1.094973 3.473772 4.113190 4.817867 4.690871 5.611980 5.313700 4.591458 6.927897 5.784130 5.120115 5.676996 2.382816 2.598580 3.799470 3.108690 1.776517 1.768431 0.000000 6.424463 9.500267 3.983410 4.157129 4.493033 4.915172 2.163187 3.519407 2.814985 2.661541 1.093728 4.204828 5.262138 6.005711 4.458903 6.548522 6.636290 4.920828 7.553952 7.632002 8.028098 4.283228 3.808607 3.196924 2.614152 2.933313 2.468115 3.699773 0.000000 6.691508 9.528071 2.685065 3.174829 3.883886 3.687273 2.188045 2.790215 3.479683 2.824051 1.093129 3.453315 4.736126 5.679088 3.060384 6.556093 6.135202 4.122283 7.651437 7.288914 7.954883 3.770265 4.339352 3.751898 3.792710 2.615556 3.229226 3.809733 1.765875 0.000000 5.405753 9.103472 3.538599 2.606800 2.744572 3.423984 2.196449 2.950451 2.718678 3.472260 1.092318 2.996719 4.017899 5.061620 3.083889 5.676434 5.892796 3.226015 6.880244 7.061747 7.474495 3.901591 3.746985 2.521515 3.022521 3.790793 3.719701 4.342997 1.757516 1.776273 0.000000 2.960288 6.568254 4.356817 2.513724 2.596177 4.274595 4.411643 3.502312 4.225760 5.768513 4.925576 2.080730 1.085864 2.184195 3.665241 2.864923 3.296504 3.732399 4.193407 4.498105 4.836619 3.707066 4.293307 3.516526 5.212626 6.274381 6.508334 5.853782 5.860503 5.335982 4.405465 0.000000 6.785974 7.893981 0.964760 3.789957 5.084562 4.963905 2.707482 1.972680 4.083035 2.618051 3.358757 3.208624 4.283503 4.713324 3.715992 5.890150 4.462228 5.636012 6.686414 5.450967 6.473820 2.288544 4.255041 4.632142 4.799484 2.141402 3.657281 2.799311 4.126870 2.955212 4.080178 5.201285 0.000000 6.813055 9.390586 2.316164 2.146432 3.263441 2.164748 3.992592 3.105510 5.153770 4.884602 3.702514 2.870777 3.976286 5.169148 1.075788 6.404556 5.418275 3.226879 7.585634 6.759232 7.714194 3.994919 5.687576 5.051153 5.955902 4.578859 5.740030 5.418486 4.717356 3.090683 3.655959 4.300444 3.105287 0.000000 4.885221 4.868779 3.487005 4.285637 5.312179 6.139416 4.485412 3.099595 4.769207 5.010489 5.668506 3.044450 2.711800 2.146578 4.923951 3.378379 1.083591 6.302823 3.873151 2.140934 3.375270 2.415047 4.281451 4.867674 5.816351 5.310107 6.003667 4.540788 6.583718 5.818106 5.842467 3.526297 3.817719 4.759019 0.000000 6.325663 10.899045 5.800134 3.170337 2.117127 2.163217 5.723372 5.549931 5.998025 7.151116 4.882640 4.498866 4.958963 6.397953 3.212078 7.002062 7.417662 1.077713 8.392047 8.743999 9.154070 6.477374 6.805676 5.217912 6.511416 7.314431 7.586934 7.866335 5.552432 4.936600 3.906049 4.462927 6.682263 4.226061 7.297332 0.000000 2.839633 2.864182 7.306413 6.894559 7.050311 8.954255 6.411095 6.051269 5.343077 7.066953 7.631623 5.702456 4.657881 3.421727 8.131194 2.153889 3.871273 8.341591 1.081633 3.410210 2.157503 5.364841 4.498111 5.122325 5.930614 7.981944 7.483050 6.511549 8.138494 8.413282 7.507583 4.936257 7.647082 8.522231 4.954782 8.974873 0.000000 5.620235 2.873028 5.613797 6.609407 7.503222 8.564577 6.118055 5.076066 6.031250 6.275678 7.536252 5.248371 4.659663 3.416864 7.358580 3.859800 2.152104 8.608122 3.407799 1.082274 2.154612 4.081257 5.168399 6.277996 6.915302 6.720080 7.109335 5.450287 8.278155 7.833346 7.810591 5.393861 5.659623 7.192844 2.472082 9.557937 4.303344 0.000000 7.695679 11.325788 4.732482 3.114943 3.170890 1.015999 5.591608 5.151655 6.475726 6.713086 4.703047 4.498100 5.384935 6.821109 2.096903 7.825748 7.431181 2.137332 9.160613 8.818862 9.579398 6.158833 7.251692 6.056744 7.087431 6.491156 7.319110 7.458106 5.501579 4.187849 4.166727 5.237889 5.514050 2.580539 6.950037 2.582255 9.959539 9.404271 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:-1.4312,-2.23,1.625;-5.6156,.5308,-.4188;2.0036,1.9298,-1.3954;2.5656,-.7661,-.6534;2.8771,-1.8672,.1077;4.587,-1.2536,-1.1228;1.6157,1.7976,1.0781;1.209,1.3315,-.3589;.6946,1.1053,2.0966;1.3829,3.3197,1.1472;3.0861,1.5019,1.4135;1.2531,-.1627,-.5826;.213,-.9977,-.6262;-1.2069,-.6027,-.5677;3.5988,-.399,-1.4009;-2.0647,-1.1271,.4075;-1.7605,.2733,-1.5116;4.1126,-2.1424,-.1995;-3.412,-.7894,.4697;-3.1041,.6261,-1.4795;-3.9128,.0909,-.4822;.1675,1.6303,-.4882;-.3604,1.2949,1.8756;.848,.0239,2.1115;.9003,1.4867,3.1007;2.0696,3.8716,.4974;1.5526,3.6745,2.1673;.3567,3.5803,.868;3.3527,1.996,2.3521;3.7573,1.8784,.6372;3.2718,.4342,1.5502;.4127,-2.0634,-.6849;1.8567,2.8833,-1.3904;3.6247,.4278,-2.0887;-1.1236,.6741,-2.2913;4.6931,-2.9503,.215;-4.0493,-1.1996,1.2414;-3.5137,1.3014,-2.2194;5.5149,-1.2399,-1.5365; 0.4386249 0.1482473 0.1351446 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= 1.17D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.31D-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 -1742.46112829909 -1742.46112829905 0.000000000032 -1742.46112830 2 1.736637565268e+03 -8.044921485013e+03 2.582069904910e+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. PT1120.200S 2024-10-28T18:46:19.000 -101.57406 -101.57167 -19.14991 -14.47047 -14.44228 -14.40206 -10.31848 -10.29643 -10.26502 -10.26180 -10.26011 -10.25362 -10.22462 -10.22117 -10.21150 -10.20852 -10.20502 -10.19932 -10.16447 -10.16284 -10.16083 -9.48880 -9.48621 -7.25334 -7.25078 -7.24370 -7.24322 -7.24110 -7.24067 -1.16070 -1.05307 -1.00577 -0.93051 -0.92212 -0.89338 -0.85882 -0.84106 -0.82192 -0.77830 -0.76535 -0.72562 -0.70935 -0.69984 -0.69523 -0.69079 -0.65680 -0.64518 -0.62363 -0.59158 -0.57234 -0.55266 -0.54890 -0.53474 -0.52741 -0.52030 -0.51210 -0.49825 -0.48940 -0.47579 -0.46954 -0.45688 -0.45143 -0.44159 -0.43409 -0.42774 -0.40875 -0.39715 -0.39647 -0.39078 -0.38777 -0.38466 -0.37951 -0.37424 -0.37370 -0.36166 -0.34977 -0.34340 -0.34095 -0.33790 -0.33370 -0.33139 -0.31110 -0.29707 -0.27843 -0.26194 -0.08032 -0.05337 -0.04705 -0.03931 -0.02303 -0.01611 -0.01052 -0.00168 0.00586 0.00856 0.01381 0.02240 0.02373 0.02768 0.02929 0.03482 0.03978 0.04273 0.04636 0.04944 0.05471 0.05675 0.05851 0.06749 0.07014 0.07451 0.07537 0.08237 0.08723 0.08941 0.09404 0.09596 0.09999 0.10294 0.10414 0.10625 0.11000 0.11082 0.11417 0.11961 0.12158 0.12491 0.12540 0.13117 0.13400 0.13981 0.14217 0.14423 0.14678 0.15137 0.15624 0.15777 0.16009 0.16273 0.16611 0.16890 0.17038 0.17202 0.17830 0.17987 0.18230 0.18719 0.18867 0.19236 0.19299 0.19679 0.19802 0.20188 0.20290 0.20733 0.20917 0.20958 0.21501 0.21661 0.22075 0.22184 0.22429 0.22869 0.23244 0.23563 0.23690 0.24190 0.24232 0.24582 0.24835 0.25007 0.25579 0.26271 0.26528 0.26602 0.26951 0.27160 0.27303 0.27543 0.28039 0.28191 0.28583 0.29143 0.29326 0.29640 0.30201 0.30805 0.30950 0.31270 0.32014 0.32906 0.33134 0.33538 0.34097 0.34527 0.34767 0.35052 0.35405 0.36045 0.37117 0.37970 0.38077 0.39270 0.39712 0.41118 0.41291 0.41579 0.42133 0.42619 0.43905 0.44460 0.45543 0.45848 0.46513 0.46772 0.47723 0.48101 0.49645 0.50420 0.50572 0.50851 0.52553 0.52967 0.53738 0.54046 0.54984 0.55507 0.55595 0.56476 0.56991 0.57447 0.58290 0.58562 0.59515 0.59842 0.60340 0.60468 0.61029 0.62237 0.62516 0.63392 0.63752 0.64297 0.64730 0.65123 0.65925 0.66050 0.66784 0.67070 0.67331 0.67896 0.68186 0.68968 0.69303 0.69795 0.70100 0.70383 0.70864 0.71693 0.71998 0.72540 0.72915 0.74112 0.74773 0.75327 0.76026 0.76937 0.77519 0.78101 0.78737 0.79246 0.79591 0.81110 0.81503 0.82601 0.83537 0.84195 0.84580 0.84926 0.85347 0.85779 0.86069 0.87057 0.87290 0.88408 0.88755 0.89214 0.89474 0.90260 0.90877 0.91904 0.92362 0.92964 0.93567 0.94163 0.94722 0.95553 0.96479 0.97187 0.97754 0.99100 0.99577 1.00020 1.01117 1.02223 1.03269 1.04593 1.06230 1.06454 1.07262 1.07757 1.10010 1.10364 1.10839 1.11917 1.13013 1.14414 1.14870 1.16145 1.17697 1.18995 1.20376 1.21396 1.21622 1.23018 1.23923 1.24344 1.24818 1.25461 1.25681 1.29736 1.30563 1.31057 1.32284 1.33005 1.34949 1.37325 1.38291 1.41499 1.43342 1.44037 1.45730 1.46660 1.47013 1.47533 1.49108 1.49461 1.50354 1.50937 1.52434 1.52487 1.54521 1.54924 1.55741 1.56340 1.56645 1.57261 1.58590 1.59181 1.60085 1.60866 1.61009 1.61515 1.62142 1.63368 1.65057 1.65176 1.66641 1.66998 1.67474 1.68546 1.68579 1.69235 1.70450 1.71379 1.71686 1.73919 1.74282 1.74728 1.76475 1.76755 1.77425 1.78211 1.79295 1.80529 1.81397 1.82253 1.82717 1.84572 1.85408 1.86064 1.87185 1.88338 1.90184 1.90428 1.91102 1.93560 1.93979 1.95693 1.96719 1.97310 1.98312 1.98793 2.00772 2.01446 2.02045 2.02921 2.04081 2.04355 2.05063 2.06914 2.09064 2.09833 2.11291 2.12834 2.13533 2.14819 2.15884 2.18417 2.18864 2.20233 2.21812 2.23723 2.23945 2.24713 2.26103 2.26946 2.28931 2.29444 2.31428 2.32058 2.34056 2.36496 2.37006 2.38491 2.40333 2.41238 2.42356 2.44221 2.45575 2.46716 2.46808 2.47845 2.49423 2.50841 2.51281 2.51897 2.52923 2.53353 2.54168 2.55080 2.55366 2.56238 2.56640 2.57478 2.57982 2.58601 2.61096 2.61216 2.62639 2.63341 2.65574 2.66547 2.67920 2.69076 2.69577 2.70613 2.71455 2.72648 2.74191 2.75306 2.75984 2.76296 2.77650 2.77859 2.79579 2.80593 2.81490 2.82181 2.82548 2.83231 2.83966 2.84447 2.86035 2.87353 2.88342 2.89043 2.89390 2.91918 2.92120 2.93264 2.97092 2.99587 3.01804 3.03534 3.04571 3.05996 3.09055 3.09382 3.12236 3.13239 3.14260 3.15641 3.17037 3.18364 3.21115 3.22798 3.27091 3.27831 3.30780 3.34366 3.36069 3.41430 3.45395 3.46828 3.48749 3.53298 3.54548 3.58249 3.62813 3.65691 3.67037 3.74927 3.77951 3.78410 3.78751 3.80145 3.81919 3.82517 3.82977 3.84387 3.84646 3.86266 3.88134 3.94055 3.98576 4.00172 4.05263 4.11919 4.13088 4.15519 4.24329 4.29279 4.29719 4.40856 4.55638 4.74627 4.81308 4.87954 5.06280 5.15386 5.42234 5.45256 5.66154 9.76345 9.80573 23.48103 23.71076 23.79834 23.81293 23.87286 23.89014 23.89923 23.92170 23.97372 23.99163 23.99881 24.00872 24.05760 24.13535 24.23571 25.82285 25.95227 26.10215 26.26695 26.57356 26.74398 35.46351 35.48626 35.63110 49.93881 215.75443 215.80490 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 0.328201 0.395730 -0.286045 0.300668 -0.088197 -0.165132 0.595103 -0.344030 -0.634869 -0.539351 -0.655037 -0.562951 -1.018828 0.365422 0.214547 0.441355 -0.547847 0.089645 -0.667682 -0.607003 0.741686 0.188301 0.166420 0.165071 0.165692 0.153937 0.167423 0.156814 0.168942 0.171993 0.154926 0.216424 0.312115 0.243470 0.184563 0.222746 0.203366 0.187110 0.415298 1.00000 17.7337 -0.7117 -5.7233 18.6480 -57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029 43.4217 -17.6103 -25.8114 -19.7365 -19.0955 2.0029 482.9459 7.3943 -20.8105 75.0370 -124.5239 -96.0530 35.8231 7.0817 -15.0491 25.1573 -5438.7386 -1904.2704 -1189.0754 -644.2907 -617.9719 -106.4847 -55.8176 -76.7977 -24.1235 -1290.4291 -1245.0678 -515.0283 34.5695 -28.1957 -31.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-28T00:00:00.000 0 Wavefunction diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4611283 RMSD=6.099e-10 Dipole=-7.0632201,-0.3170402,1.9589028 Quadrupole=32.9995074,-12.7496025,-20.2499049,14.9843193,-12.3752057,-1.2495991 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4625457743 -2.1615816443 -1.4977241578 0 5.5165016753 0.7219627492 0.6374605279 0 -2.1563089716 2.0350447819 1.2440136046 0 -2.6486310822 -0.6900830797 0.5617322667 0 -2.9119062724 -1.8180909394 -0.1779299029 0 -4.6815776045 -1.1936332678 0.9590346927 0 -1.6601440576 1.8343705272 -1.2053937558 0 -1.3095613787 1.4178989028 0.2613360541 0 -0.6864543164 1.1257493387 -2.1618734761 0 -1.4454877218 3.3570641258 -1.3110894686 0 -3.1104733824 1.5066732896 -1.5940763063 0 -1.3427657275 -0.0694617922 0.5286376928 0 -0.2941157307 -0.8870399355 0.6422364221 0 1.1214499922 -0.4726874856 0.6324381121 0 -3.7181157363 -0.3162890992 1.2527825357 0 2.02766776 -1.0131833912 -0.2887021929 0 1.6216882223 0.4395414135 1.5718126485 0 -4.1555803915 -2.1024792529 0.0845459985 0 3.3716009334 -0.6572682036 -0.3035418906 0 2.9604185364 0.8113250758 1.5863947044 0 3.8187517919 0.2586671101 0.641509573 0 -0.2788212242 1.7360107447 0.4258147249 0 0.35528847 1.3377753073 -1.9018721554 0 -0.8242921078 0.0421966031 -2.1501019119 0 -0.8538798642 1.4736372488 -3.185043374 0 -2.1670641691 3.9179088356 -0.7084404013 0 -1.5758420612 3.6784836827 -2.3479464048 0 -0.4359865175 3.641382851 -0.9963911387 0 -3.3430155606 1.9683393873 -2.55793753 0 -3.8197349508 1.8962521238 -0.8591567669 0 -3.2754522402 0.4326859693 -1.7058413216 0 -0.4815605551 -1.9533976289 0.7249801528 0 -2.0224528192 2.9900654835 1.2160852293 0 -3.78506404 0.5303568004 1.9131077683 0 0.9462504027 0.8539111392 2.3109012115 0 -4.7064918469 -2.9310748448 -0.3294473201 0 4.0472582652 -1.0808353264 -1.0342999766 0 3.3283660564 1.5146608941 2.3220917135 0 -5.6265719533 -1.1814624901 1.331983335 Gaussian 16 28-Oct-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1215,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; 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 1983.8073671145 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 -0.0499878383 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413723 0.000000 6.182630 7.807952 0.000000 4.827882 8.286676 2.852054 0.000000 4.582104 8.840520 4.176063 1.374342 0.000000 6.687514 10.381413 4.108839 2.131733 2.194168 0.000000 5.079792 7.492517 2.507199 3.236156 3.995381 4.794019 0.000000 4.857114 6.871749 1.436491 2.515340 3.637595 4.321733 1.564498 0.000000 3.983195 6.817329 3.819340 3.816466 4.189853 5.574999 1.537878 2.519039 0.000000 6.240749 7.694797 2.963369 4.618919 5.496969 6.027818 1.541378 2.500272 2.505740 0.000000 5.863265 8.945403 3.040454 3.112322 3.619248 4.034650 1.536852 2.587222 2.518604 2.505236 0.000000 4.043869 6.905631 2.366973 1.446219 2.453394 3.549178 2.594643 1.511554 3.016310 3.890531 3.180394 0.000000 3.047909 6.029277 3.516885 2.364110 2.896956 4.409556 3.561719 2.547343 3.473943 4.811814 4.320050 1.334543 0.000000 2.739763 4.554525 4.172104 3.777006 4.328368 5.856753 4.054307 3.101911 3.692113 5.003345 5.175366 2.499145 1.474995 0.000000 6.148955 9.313149 2.822780 1.327053 2.225381 1.335769 3.860468 3.129139 4.788562 5.023127 3.434680 2.495515 3.524528 4.881668 0.000000 1.760658 4.005056 5.398757 4.763969 5.005950 6.826667 4.748562 4.165309 3.930682 5.675134 5.869768 3.594228 2.504643 1.400666 5.989646 0.000000 4.026565 4.015264 4.114164 4.531218 5.358356 6.540177 4.519828 3.356599 4.442839 5.121585 5.792666 3.183596 2.508831 1.401722 5.402459 2.395150 0.000000 5.836987 10.091202 4.739257 2.119780 1.302496 1.366530 4.836314 4.530358 5.244301 6.252920 4.115338 3.498900 4.086468 5.550086 2.178676 6.289550 6.484648 0.000000 2.708048 2.718154 6.340447 6.082185 6.391068 8.169178 5.686832 5.151571 4.806283 6.350934 6.954524 4.823204 3.792726 2.444035 7.266533 1.390342 2.789649 7.674484 0.000000 4.538016 2.728007 5.272155 5.896236 6.671647 7.925500 5.494570 4.511811 5.239089 5.855614 6.888732 4.517967 3.790498 2.437320 6.781271 2.777561 1.389473 7.834746 2.428518 0.000000 3.998204 1.759833 6.262578 6.537089 7.091274 8.629345 5.992678 5.271427 5.376585 6.412872 7.387119 5.173168 4.269464 2.794709 7.583443 2.385556 2.392753 8.335178 1.389965 1.391034 0.000000 4.682263 5.887177 2.069742 3.394172 4.464223 5.315205 2.139759 1.091180 2.689742 2.646840 3.485801 2.098161 2.632008 2.623319 4.089567 3.659029 2.570230 5.466236 4.425531 3.562957 4.361098 0.000000 3.692540 5.784942 4.085450 4.382361 4.858604 6.321617 2.189442 2.730863 1.094433 2.769358 3.483500 3.281933 3.441514 3.207414 5.411136 3.305477 3.804876 6.010753 3.953859 4.385414 4.430445 2.445161 0.000000 3.242200 6.959759 4.155206 3.349402 3.421734 5.106139 2.191577 2.818346 1.092348 3.475367 2.771368 2.730738 2.990271 3.434173 4.481333 3.565433 4.471392 4.548711 4.637300 5.373732 5.421975 3.130797 1.769619 0.000000 4.629005 7.467149 4.650596 4.684138 4.910568 6.240111 2.167765 3.476821 1.093588 2.721948 2.761246 4.051122 4.531468 4.718397 5.576915 4.782926 5.461270 5.863450 5.540622 6.144441 6.160531 3.665764 1.768354 1.766636 0.000000 7.124412 8.429870 2.712447 4.804044 5.808436 5.935580 2.201150 2.815285 3.478624 1.094717 2.736499 4.255462 5.331022 5.647089 4.917376 6.487498 5.626121 6.389687 7.195346 6.419362 7.144397 3.100431 3.800478 4.347709 3.719204 0.000000 6.637849 8.243483 3.992494 5.357376 6.058578 6.657270 2.171011 3.462586 2.709628 1.093332 2.764086 4.730344 5.606070 5.778434 5.789024 6.263985 6.006618 6.781711 6.888797 6.654119 7.052208 3.626185 3.067110 3.718407 2.466436 1.759218 0.000000 6.126186 6.828221 3.249499 5.107362 6.050282 6.725036 2.192610 2.699795 2.783792 1.094973 3.473772 4.113190 4.817867 4.690871 5.611980 5.313700 4.591458 6.927897 5.784130 5.120115 5.676996 2.382816 2.598580 3.799470 3.108690 1.776517 1.768431 0.000000 6.424463 9.500267 3.983410 4.157129 4.493033 4.915172 2.163187 3.519407 2.814985 2.661541 1.093728 4.204828 5.262138 6.005711 4.458903 6.548522 6.636290 4.920828 7.553952 7.632002 8.028098 4.283228 3.808607 3.196924 2.614152 2.933313 2.468115 3.699773 0.000000 6.691508 9.528071 2.685065 3.174829 3.883886 3.687273 2.188045 2.790215 3.479683 2.824051 1.093129 3.453315 4.736126 5.679088 3.060384 6.556093 6.135202 4.122283 7.651437 7.288914 7.954883 3.770265 4.339352 3.751898 3.792710 2.615556 3.229226 3.809733 1.765875 0.000000 5.405753 9.103472 3.538599 2.606800 2.744572 3.423984 2.196449 2.950451 2.718678 3.472260 1.092318 2.996719 4.017899 5.061620 3.083889 5.676434 5.892796 3.226015 6.880244 7.061747 7.474495 3.901591 3.746985 2.521515 3.022521 3.790793 3.719701 4.342997 1.757516 1.776273 0.000000 2.960288 6.568254 4.356817 2.513724 2.596177 4.274595 4.411643 3.502312 4.225760 5.768513 4.925576 2.080730 1.085864 2.184195 3.665241 2.864923 3.296504 3.732399 4.193407 4.498105 4.836619 3.707066 4.293307 3.516526 5.212626 6.274381 6.508334 5.853782 5.860503 5.335982 4.405465 0.000000 6.785974 7.893981 0.964760 3.789957 5.084562 4.963905 2.707482 1.972680 4.083035 2.618051 3.358757 3.208624 4.283503 4.713324 3.715992 5.890150 4.462228 5.636012 6.686414 5.450967 6.473820 2.288544 4.255041 4.632142 4.799484 2.141402 3.657281 2.799311 4.126870 2.955212 4.080178 5.201285 0.000000 6.813055 9.390586 2.316164 2.146432 3.263441 2.164748 3.992592 3.105510 5.153770 4.884602 3.702514 2.870777 3.976286 5.169148 1.075788 6.404556 5.418275 3.226879 7.585634 6.759232 7.714194 3.994919 5.687576 5.051153 5.955902 4.578859 5.740030 5.418486 4.717356 3.090683 3.655959 4.300444 3.105287 0.000000 4.885221 4.868779 3.487005 4.285637 5.312179 6.139416 4.485412 3.099595 4.769207 5.010489 5.668506 3.044450 2.711800 2.146578 4.923951 3.378379 1.083591 6.302823 3.873151 2.140934 3.375270 2.415047 4.281451 4.867674 5.816351 5.310107 6.003667 4.540788 6.583718 5.818106 5.842467 3.526297 3.817719 4.759019 0.000000 6.325663 10.899045 5.800134 3.170337 2.117127 2.163217 5.723372 5.549931 5.998025 7.151116 4.882640 4.498866 4.958963 6.397953 3.212078 7.002062 7.417662 1.077713 8.392047 8.743999 9.154070 6.477374 6.805676 5.217912 6.511416 7.314431 7.586934 7.866335 5.552432 4.936600 3.906049 4.462927 6.682263 4.226061 7.297332 0.000000 2.839633 2.864182 7.306413 6.894559 7.050311 8.954255 6.411095 6.051269 5.343077 7.066953 7.631623 5.702456 4.657881 3.421727 8.131194 2.153889 3.871273 8.341591 1.081633 3.410210 2.157503 5.364841 4.498111 5.122325 5.930614 7.981944 7.483050 6.511549 8.138494 8.413282 7.507583 4.936257 7.647082 8.522231 4.954782 8.974873 0.000000 5.620235 2.873028 5.613797 6.609407 7.503222 8.564577 6.118055 5.076066 6.031250 6.275678 7.536252 5.248371 4.659663 3.416864 7.358580 3.859800 2.152104 8.608122 3.407799 1.082274 2.154612 4.081257 5.168399 6.277996 6.915302 6.720080 7.109335 5.450287 8.278155 7.833346 7.810591 5.393861 5.659623 7.192844 2.472082 9.557937 4.303344 0.000000 7.695679 11.325788 4.732482 3.114943 3.170890 1.015999 5.591608 5.151655 6.475726 6.713086 4.703047 4.498100 5.384935 6.821109 2.096903 7.825748 7.431181 2.137332 9.160613 8.818862 9.579398 6.158833 7.251692 6.056744 7.087431 6.491156 7.319110 7.458106 5.501579 4.187849 4.166727 5.237889 5.514050 2.580539 6.950037 2.582255 9.959539 9.404271 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:-1.4312,-2.23,1.625;-5.6156,.5308,-.4188;2.0036,1.9298,-1.3954;2.5656,-.7661,-.6534;2.8771,-1.8672,.1077;4.587,-1.2536,-1.1228;1.6157,1.7976,1.0781;1.209,1.3315,-.3589;.6946,1.1053,2.0966;1.3829,3.3197,1.1472;3.0861,1.5019,1.4135;1.2531,-.1627,-.5826;.213,-.9977,-.6262;-1.2069,-.6027,-.5677;3.5988,-.399,-1.4009;-2.0647,-1.1271,.4075;-1.7605,.2733,-1.5116;4.1126,-2.1424,-.1995;-3.412,-.7894,.4697;-3.1041,.6261,-1.4795;-3.9128,.0909,-.4822;.1675,1.6303,-.4882;-.3604,1.2949,1.8756;.848,.0239,2.1115;.9003,1.4867,3.1007;2.0696,3.8716,.4974;1.5526,3.6745,2.1673;.3567,3.5803,.868;3.3527,1.996,2.3521;3.7573,1.8784,.6372;3.2718,.4342,1.5502;.4127,-2.0634,-.6849;1.8567,2.8833,-1.3904;3.6247,.4278,-2.0887;-1.1236,.6741,-2.2913;4.6931,-2.9503,.215;-4.0493,-1.1996,1.2414;-3.5137,1.3014,-2.2194;5.5149,-1.2399,-1.5365; 0.4386249 0.1482473 0.1351446 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= 1.17D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.31D-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 -1742.46112829909 -1742.46112830 1 1.736637565375e+03 -8.044921484369e+03 2.582069904159e+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 4.3207 286.95 0.2699 0.000 85 86 0.69936 -1742.30234370 2 Singlet-A 4.6637 265.85 0.0147 0.000 84 86 0.60897 84 87 -0.16240 85 88 0.30625 3 Singlet-A 5.0355 246.22 0.0264 0.000 83 86 0.32737 84 86 -0.29627 84 87 -0.26149 85 87 -0.11909 85 88 0.44266 4 Singlet-A 5.1258 241.88 0.1362 0.000 84 88 0.11626 85 87 0.66522 5 Singlet-A 5.2016 238.36 0.0258 0.000 82 86 -0.18430 83 86 0.57988 84 86 0.18690 84 87 0.17147 85 88 -0.22132 6 Singlet-A 5.5061 225.17 0.0184 0.000 82 86 0.15165 85 89 0.66209 85 90 -0.13407 7 Singlet-A 5.5517 223.33 0.2068 0.000 82 86 0.56796 83 86 0.14481 85 89 -0.19735 85 90 -0.29203 8 Singlet-A 5.6681 218.74 0.0911 0.000 82 86 -0.17529 83 87 -0.19324 84 87 0.45042 84 90 -0.14375 85 88 0.25520 85 90 -0.22509 85 91 0.23181 9 Singlet-A 5.6823 218.19 0.0533 0.000 82 86 -0.10596 84 87 -0.30610 85 88 -0.17674 85 90 -0.36823 85 91 0.41614 10 Singlet-A 5.8235 212.90 0.1902 0.000 82 86 0.11903 83 87 -0.25963 83 88 -0.10475 84 88 0.52744 85 90 0.15567 85 91 0.27298 PT31311.500S 2024-10-28T19:51:54.000 -101.57406 -101.57167 -19.14991 -14.47047 -14.44228 -14.40206 -10.31848 -10.29643 -10.26502 -10.26180 -10.26011 -10.25362 -10.22462 -10.22117 -10.21150 -10.20852 -10.20502 -10.19932 -10.16447 -10.16284 -10.16083 -9.48880 -9.48621 -7.25334 -7.25078 -7.24370 -7.24322 -7.24110 -7.24067 -1.16070 -1.05307 -1.00577 -0.93051 -0.92212 -0.89338 -0.85882 -0.84106 -0.82192 -0.77830 -0.76535 -0.72562 -0.70935 -0.69984 -0.69523 -0.69079 -0.65680 -0.64518 -0.62363 -0.59158 -0.57234 -0.55266 -0.54890 -0.53474 -0.52741 -0.52030 -0.51210 -0.49825 -0.48940 -0.47579 -0.46954 -0.45688 -0.45143 -0.44159 -0.43409 -0.42774 -0.40875 -0.39715 -0.39647 -0.39078 -0.38777 -0.38466 -0.37951 -0.37424 -0.37370 -0.36166 -0.34977 -0.34340 -0.34095 -0.33790 -0.33370 -0.33139 -0.31110 -0.29707 -0.27843 -0.26194 -0.08032 -0.05337 -0.04705 -0.03931 -0.02303 -0.01611 -0.01052 -0.00168 0.00586 0.00856 0.01381 0.02240 0.02373 0.02768 0.02929 0.03482 0.03978 0.04273 0.04636 0.04944 0.05471 0.05675 0.05851 0.06749 0.07014 0.07451 0.07537 0.08237 0.08723 0.08941 0.09404 0.09596 0.09999 0.10294 0.10414 0.10625 0.11000 0.11082 0.11417 0.11961 0.12158 0.12491 0.12540 0.13117 0.13400 0.13981 0.14217 0.14423 0.14678 0.15137 0.15624 0.15777 0.16009 0.16273 0.16611 0.16890 0.17038 0.17202 0.17830 0.17987 0.18230 0.18719 0.18867 0.19236 0.19299 0.19679 0.19802 0.20188 0.20290 0.20733 0.20917 0.20958 0.21501 0.21661 0.22075 0.22184 0.22429 0.22869 0.23244 0.23563 0.23690 0.24190 0.24232 0.24582 0.24835 0.25007 0.25579 0.26271 0.26528 0.26602 0.26951 0.27160 0.27303 0.27543 0.28039 0.28191 0.28583 0.29143 0.29326 0.29640 0.30201 0.30805 0.30950 0.31270 0.32014 0.32906 0.33134 0.33538 0.34097 0.34527 0.34767 0.35052 0.35405 0.36045 0.37117 0.37970 0.38077 0.39270 0.39712 0.41118 0.41291 0.41579 0.42133 0.42619 0.43905 0.44460 0.45543 0.45848 0.46513 0.46772 0.47723 0.48101 0.49645 0.50420 0.50572 0.50851 0.52553 0.52967 0.53738 0.54046 0.54984 0.55507 0.55595 0.56476 0.56991 0.57447 0.58290 0.58562 0.59515 0.59842 0.60340 0.60468 0.61029 0.62237 0.62516 0.63392 0.63752 0.64297 0.64730 0.65123 0.65925 0.66050 0.66784 0.67070 0.67331 0.67896 0.68186 0.68968 0.69303 0.69795 0.70100 0.70383 0.70864 0.71693 0.71998 0.72540 0.72915 0.74112 0.74773 0.75327 0.76026 0.76937 0.77519 0.78101 0.78737 0.79246 0.79591 0.81110 0.81503 0.82601 0.83537 0.84195 0.84580 0.84926 0.85347 0.85779 0.86069 0.87057 0.87290 0.88408 0.88755 0.89214 0.89474 0.90260 0.90877 0.91904 0.92362 0.92964 0.93567 0.94163 0.94722 0.95553 0.96479 0.97187 0.97754 0.99100 0.99577 1.00020 1.01117 1.02223 1.03269 1.04593 1.06230 1.06454 1.07262 1.07757 1.10010 1.10364 1.10839 1.11917 1.13013 1.14414 1.14870 1.16145 1.17697 1.18995 1.20376 1.21396 1.21622 1.23018 1.23923 1.24344 1.24818 1.25461 1.25681 1.29736 1.30563 1.31057 1.32284 1.33005 1.34949 1.37325 1.38291 1.41499 1.43342 1.44037 1.45730 1.46660 1.47013 1.47533 1.49108 1.49461 1.50354 1.50937 1.52434 1.52487 1.54521 1.54924 1.55741 1.56340 1.56645 1.57261 1.58590 1.59181 1.60085 1.60866 1.61009 1.61515 1.62142 1.63368 1.65057 1.65176 1.66641 1.66998 1.67474 1.68546 1.68579 1.69235 1.70450 1.71379 1.71686 1.73919 1.74282 1.74728 1.76475 1.76755 1.77425 1.78211 1.79295 1.80529 1.81397 1.82253 1.82717 1.84572 1.85408 1.86064 1.87185 1.88338 1.90184 1.90428 1.91102 1.93560 1.93979 1.95693 1.96719 1.97310 1.98312 1.98793 2.00772 2.01446 2.02045 2.02921 2.04081 2.04355 2.05063 2.06914 2.09064 2.09833 2.11291 2.12834 2.13533 2.14819 2.15884 2.18417 2.18864 2.20233 2.21812 2.23723 2.23945 2.24713 2.26103 2.26946 2.28931 2.29444 2.31428 2.32058 2.34056 2.36496 2.37006 2.38491 2.40333 2.41238 2.42356 2.44221 2.45575 2.46716 2.46808 2.47845 2.49423 2.50841 2.51281 2.51897 2.52923 2.53353 2.54168 2.55080 2.55366 2.56238 2.56640 2.57478 2.57982 2.58601 2.61096 2.61216 2.62639 2.63341 2.65574 2.66547 2.67920 2.69076 2.69577 2.70613 2.71455 2.72648 2.74191 2.75306 2.75984 2.76296 2.77650 2.77859 2.79579 2.80593 2.81490 2.82181 2.82548 2.83231 2.83966 2.84447 2.86035 2.87353 2.88342 2.89043 2.89390 2.91918 2.92120 2.93264 2.97092 2.99587 3.01804 3.03534 3.04571 3.05996 3.09055 3.09382 3.12236 3.13239 3.14260 3.15641 3.17037 3.18364 3.21115 3.22798 3.27091 3.27831 3.30780 3.34366 3.36069 3.41430 3.45395 3.46828 3.48749 3.53298 3.54548 3.58249 3.62813 3.65691 3.67037 3.74927 3.77951 3.78410 3.78751 3.80145 3.81919 3.82517 3.82977 3.84387 3.84646 3.86266 3.88134 3.94055 3.98576 4.00172 4.05263 4.11919 4.13088 4.15519 4.24329 4.29279 4.29719 4.40856 4.55638 4.74627 4.81308 4.87954 5.06280 5.15386 5.42234 5.45256 5.66154 9.76345 9.80573 23.48103 23.71076 23.79834 23.81293 23.87286 23.89014 23.89923 23.92170 23.97372 23.99163 23.99881 24.00872 24.05760 24.13535 24.23571 25.82285 25.95227 26.10215 26.26695 26.57356 26.74398 35.46351 35.48626 35.63110 49.93881 215.75443 215.80490 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 0.328201 0.395730 -0.286045 0.300668 -0.088197 -0.165132 0.595103 -0.344030 -0.634869 -0.539351 -0.655037 -0.562951 -1.018828 0.365422 0.214547 0.441355 -0.547847 0.089645 -0.667682 -0.607003 0.741687 0.188301 0.166420 0.165071 0.165692 0.153937 0.167423 0.156814 0.168942 0.171993 0.154926 0.216424 0.312115 0.243470 0.184563 0.222746 0.203366 0.187110 0.415298 1.00000 17.7337 -0.7117 -5.7233 18.6480 -57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029 43.4217 -17.6103 -25.8114 -19.7365 -19.0955 2.0029 482.9459 7.3943 -20.8105 75.0370 -124.5239 -96.0530 35.8231 7.0817 -15.0491 25.1573 -5438.7386 -1904.2704 -1189.0754 -644.2907 -617.9719 -106.4847 -55.8176 -76.7977 -24.1235 -1290.4291 -1245.0678 -515.0283 34.5695 -28.1957 -31.5866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-28T00:00:00.000 0 Electronic spectrum diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4611283 RMSD=2.954e-09 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4625457743 -2.1615816443 -1.4977241578 0 5.5165016753 0.7219627492 0.6374605279 0 -2.1563089716 2.0350447819 1.2440136046 0 -2.6486310822 -0.6900830797 0.5617322667 0 -2.9119062724 -1.8180909394 -0.1779299029 0 -4.6815776045 -1.1936332678 0.9590346927 0 -1.6601440576 1.8343705272 -1.2053937558 0 -1.3095613787 1.4178989028 0.2613360541 0 -0.6864543164 1.1257493387 -2.1618734761 0 -1.4454877218 3.3570641258 -1.3110894686 0 -3.1104733824 1.5066732896 -1.5940763063 0 -1.3427657275 -0.0694617922 0.5286376928 0 -0.2941157307 -0.8870399355 0.6422364221 0 1.1214499922 -0.4726874856 0.6324381121 0 -3.7181157363 -0.3162890992 1.2527825357 0 2.02766776 -1.0131833912 -0.2887021929 0 1.6216882223 0.4395414135 1.5718126485 0 -4.1555803915 -2.1024792529 0.0845459985 0 3.3716009334 -0.6572682036 -0.3035418906 0 2.9604185364 0.8113250758 1.5863947044 0 3.8187517919 0.2586671101 0.641509573 0 -0.2788212242 1.7360107447 0.4258147249 0 0.35528847 1.3377753073 -1.9018721554 0 -0.8242921078 0.0421966031 -2.1501019119 0 -0.8538798642 1.4736372488 -3.185043374 0 -2.1670641691 3.9179088356 -0.7084404013 0 -1.5758420612 3.6784836827 -2.3479464048 0 -0.4359865175 3.641382851 -0.9963911387 0 -3.3430155606 1.9683393873 -2.55793753 0 -3.8197349508 1.8962521238 -0.8591567669 0 -3.2754522402 0.4326859693 -1.7058413216 0 -0.4815605551 -1.9533976289 0.7249801528 0 -2.0224528192 2.9900654835 1.2160852293 0 -3.78506404 0.5303568004 1.9131077683 0 0.9462504027 0.8539111392 2.3109012115 0 -4.7064918469 -2.9310748448 -0.3294473201 0 4.0472582652 -1.0808353264 -1.0342999766 0 3.3283660564 1.5146608941 2.3220917135 0 -5.6265719533 -1.1814624901 1.331983335 Gaussian 16 28-Oct-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:1.4625,-2.1616,-1.4977;5.5165,.722,.6375;-2.1563,2.035,1.244;-2.6486,-.6901,.5617;-2.9119,-1.8181,-.1779;-4.6816,-1.1936,.959;-1.6601,1.8344,-1.2054;-1.3096,1.4179,.2613;-.6865,1.1257,-2.1619;-1.4455,3.3571,-1.3111;-3.1105,1.5067,-1.5941;-1.3428,-.0695,.5286;-.2941,-.887,.6422;1.1215,-.4727,.6324;-3.7181,-.3163,1.2528;2.0277,-1.0132,-.2887;1.6217,.4395,1.5718;-4.1556,-2.1025,.0845;3.3716,-.6573,-.3035;2.9604,.8113,1.5864;3.8188,.2587,.6415;-.2788,1.736,.4258;.3553,1.3378,-1.9019;-.8243,.0422,-2.1501;-.8539,1.4736,-3.185;-2.1671,3.9179,-.7084;-1.5758,3.6785,-2.3479;-.436,3.6414,-.9964;-3.343,1.9683,-2.5579;-3.8197,1.8963,-.8592;-3.2755,.4327,-1.7058;-.4816,-1.9534,.725;-2.0225,2.9901,1.2161;-3.7851,.5304,1.9131;.9463,.8539,2.3109;-4.7065,-2.9311,-.3294;4.0473,-1.0808,-1.0343;3.3284,1.5147,2.3221;-5.6266,-1.1815,1.332; 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 1983.8073671145 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 -0.0499878383 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413723 0.000000 6.182630 7.807952 0.000000 4.827882 8.286676 2.852054 0.000000 4.582104 8.840520 4.176063 1.374342 0.000000 6.687514 10.381413 4.108839 2.131733 2.194168 0.000000 5.079792 7.492517 2.507199 3.236156 3.995381 4.794019 0.000000 4.857114 6.871749 1.436491 2.515340 3.637595 4.321733 1.564498 0.000000 3.983195 6.817329 3.819340 3.816466 4.189853 5.574999 1.537878 2.519039 0.000000 6.240749 7.694797 2.963369 4.618919 5.496969 6.027818 1.541378 2.500272 2.505740 0.000000 5.863265 8.945403 3.040454 3.112322 3.619248 4.034650 1.536852 2.587222 2.518604 2.505236 0.000000 4.043869 6.905631 2.366973 1.446219 2.453394 3.549178 2.594643 1.511554 3.016310 3.890531 3.180394 0.000000 3.047909 6.029277 3.516885 2.364110 2.896956 4.409556 3.561719 2.547343 3.473943 4.811814 4.320050 1.334543 0.000000 2.739763 4.554525 4.172104 3.777006 4.328368 5.856753 4.054307 3.101911 3.692113 5.003345 5.175366 2.499145 1.474995 0.000000 6.148955 9.313149 2.822780 1.327053 2.225381 1.335769 3.860468 3.129139 4.788562 5.023127 3.434680 2.495515 3.524528 4.881668 0.000000 1.760658 4.005056 5.398757 4.763969 5.005950 6.826667 4.748562 4.165309 3.930682 5.675134 5.869768 3.594228 2.504643 1.400666 5.989646 0.000000 4.026565 4.015264 4.114164 4.531218 5.358356 6.540177 4.519828 3.356599 4.442839 5.121585 5.792666 3.183596 2.508831 1.401722 5.402459 2.395150 0.000000 5.836987 10.091202 4.739257 2.119780 1.302496 1.366530 4.836314 4.530358 5.244301 6.252920 4.115338 3.498900 4.086468 5.550086 2.178676 6.289550 6.484648 0.000000 2.708048 2.718154 6.340447 6.082185 6.391068 8.169178 5.686832 5.151571 4.806283 6.350934 6.954524 4.823204 3.792726 2.444035 7.266533 1.390342 2.789649 7.674484 0.000000 4.538016 2.728007 5.272155 5.896236 6.671647 7.925500 5.494570 4.511811 5.239089 5.855614 6.888732 4.517967 3.790498 2.437320 6.781271 2.777561 1.389473 7.834746 2.428518 0.000000 3.998204 1.759833 6.262578 6.537089 7.091274 8.629345 5.992678 5.271427 5.376585 6.412872 7.387119 5.173168 4.269464 2.794709 7.583443 2.385556 2.392753 8.335178 1.389965 1.391034 0.000000 4.682263 5.887177 2.069742 3.394172 4.464223 5.315205 2.139759 1.091180 2.689742 2.646840 3.485801 2.098161 2.632008 2.623319 4.089567 3.659029 2.570230 5.466236 4.425531 3.562957 4.361098 0.000000 3.692540 5.784942 4.085450 4.382361 4.858604 6.321617 2.189442 2.730863 1.094433 2.769358 3.483500 3.281933 3.441514 3.207414 5.411136 3.305477 3.804876 6.010753 3.953859 4.385414 4.430445 2.445161 0.000000 3.242200 6.959759 4.155206 3.349402 3.421734 5.106139 2.191577 2.818346 1.092348 3.475367 2.771368 2.730738 2.990271 3.434173 4.481333 3.565433 4.471392 4.548711 4.637300 5.373732 5.421975 3.130797 1.769619 0.000000 4.629005 7.467149 4.650596 4.684138 4.910568 6.240111 2.167765 3.476821 1.093588 2.721948 2.761246 4.051122 4.531468 4.718397 5.576915 4.782926 5.461270 5.863450 5.540622 6.144441 6.160531 3.665764 1.768354 1.766636 0.000000 7.124412 8.429870 2.712447 4.804044 5.808436 5.935580 2.201150 2.815285 3.478624 1.094717 2.736499 4.255462 5.331022 5.647089 4.917376 6.487498 5.626121 6.389687 7.195346 6.419362 7.144397 3.100431 3.800478 4.347709 3.719204 0.000000 6.637849 8.243483 3.992494 5.357376 6.058578 6.657270 2.171011 3.462586 2.709628 1.093332 2.764086 4.730344 5.606070 5.778434 5.789024 6.263985 6.006618 6.781711 6.888797 6.654119 7.052208 3.626185 3.067110 3.718407 2.466436 1.759218 0.000000 6.126186 6.828221 3.249499 5.107362 6.050282 6.725036 2.192610 2.699795 2.783792 1.094973 3.473772 4.113190 4.817867 4.690871 5.611980 5.313700 4.591458 6.927897 5.784130 5.120115 5.676996 2.382816 2.598580 3.799470 3.108690 1.776517 1.768431 0.000000 6.424463 9.500267 3.983410 4.157129 4.493033 4.915172 2.163187 3.519407 2.814985 2.661541 1.093728 4.204828 5.262138 6.005711 4.458903 6.548522 6.636290 4.920828 7.553952 7.632002 8.028098 4.283228 3.808607 3.196924 2.614152 2.933313 2.468115 3.699773 0.000000 6.691508 9.528071 2.685065 3.174829 3.883886 3.687273 2.188045 2.790215 3.479683 2.824051 1.093129 3.453315 4.736126 5.679088 3.060384 6.556093 6.135202 4.122283 7.651437 7.288914 7.954883 3.770265 4.339352 3.751898 3.792710 2.615556 3.229226 3.809733 1.765875 0.000000 5.405753 9.103472 3.538599 2.606800 2.744572 3.423984 2.196449 2.950451 2.718678 3.472260 1.092318 2.996719 4.017899 5.061620 3.083889 5.676434 5.892796 3.226015 6.880244 7.061747 7.474495 3.901591 3.746985 2.521515 3.022521 3.790793 3.719701 4.342997 1.757516 1.776273 0.000000 2.960288 6.568254 4.356817 2.513724 2.596177 4.274595 4.411643 3.502312 4.225760 5.768513 4.925576 2.080730 1.085864 2.184195 3.665241 2.864923 3.296504 3.732399 4.193407 4.498105 4.836619 3.707066 4.293307 3.516526 5.212626 6.274381 6.508334 5.853782 5.860503 5.335982 4.405465 0.000000 6.785974 7.893981 0.964760 3.789957 5.084562 4.963905 2.707482 1.972680 4.083035 2.618051 3.358757 3.208624 4.283503 4.713324 3.715992 5.890150 4.462228 5.636012 6.686414 5.450967 6.473820 2.288544 4.255041 4.632142 4.799484 2.141402 3.657281 2.799311 4.126870 2.955212 4.080178 5.201285 0.000000 6.813055 9.390586 2.316164 2.146432 3.263441 2.164748 3.992592 3.105510 5.153770 4.884602 3.702514 2.870777 3.976286 5.169148 1.075788 6.404556 5.418275 3.226879 7.585634 6.759232 7.714194 3.994919 5.687576 5.051153 5.955902 4.578859 5.740030 5.418486 4.717356 3.090683 3.655959 4.300444 3.105287 0.000000 4.885221 4.868779 3.487005 4.285637 5.312179 6.139416 4.485412 3.099595 4.769207 5.010489 5.668506 3.044450 2.711800 2.146578 4.923951 3.378379 1.083591 6.302823 3.873151 2.140934 3.375270 2.415047 4.281451 4.867674 5.816351 5.310107 6.003667 4.540788 6.583718 5.818106 5.842467 3.526297 3.817719 4.759019 0.000000 6.325663 10.899045 5.800134 3.170337 2.117127 2.163217 5.723372 5.549931 5.998025 7.151116 4.882640 4.498866 4.958963 6.397953 3.212078 7.002062 7.417662 1.077713 8.392047 8.743999 9.154070 6.477374 6.805676 5.217912 6.511416 7.314431 7.586934 7.866335 5.552432 4.936600 3.906049 4.462927 6.682263 4.226061 7.297332 0.000000 2.839633 2.864182 7.306413 6.894559 7.050311 8.954255 6.411095 6.051269 5.343077 7.066953 7.631623 5.702456 4.657881 3.421727 8.131194 2.153889 3.871273 8.341591 1.081633 3.410210 2.157503 5.364841 4.498111 5.122325 5.930614 7.981944 7.483050 6.511549 8.138494 8.413282 7.507583 4.936257 7.647082 8.522231 4.954782 8.974873 0.000000 5.620235 2.873028 5.613797 6.609407 7.503222 8.564577 6.118055 5.076066 6.031250 6.275678 7.536252 5.248371 4.659663 3.416864 7.358580 3.859800 2.152104 8.608122 3.407799 1.082274 2.154612 4.081257 5.168399 6.277996 6.915302 6.720080 7.109335 5.450287 8.278155 7.833346 7.810591 5.393861 5.659623 7.192844 2.472082 9.557937 4.303344 0.000000 7.695679 11.325788 4.732482 3.114943 3.170890 1.015999 5.591608 5.151655 6.475726 6.713086 4.703047 4.498100 5.384935 6.821109 2.096903 7.825748 7.431181 2.137332 9.160613 8.818862 9.579398 6.158833 7.251692 6.056744 7.087431 6.491156 7.319110 7.458106 5.501579 4.187849 4.166727 5.237889 5.514050 2.580539 6.950037 2.582255 9.959539 9.404271 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;s6;/rC:-1.4312,-2.23,1.625;-5.6156,.5308,-.4188;2.0036,1.9298,-1.3954;2.5656,-.7661,-.6534;2.8771,-1.8672,.1077;4.587,-1.2536,-1.1228;1.6157,1.7976,1.0781;1.209,1.3315,-.3589;.6946,1.1053,2.0966;1.3829,3.3197,1.1472;3.0861,1.5019,1.4135;1.2531,-.1627,-.5826;.213,-.9977,-.6262;-1.2069,-.6027,-.5677;3.5988,-.399,-1.4009;-2.0647,-1.1271,.4075;-1.7605,.2733,-1.5116;4.1126,-2.1424,-.1995;-3.412,-.7894,.4697;-3.1041,.6261,-1.4795;-3.9128,.0909,-.4822;.1675,1.6303,-.4882;-.3604,1.2949,1.8756;.848,.0239,2.1115;.9003,1.4867,3.1007;2.0696,3.8716,.4974;1.5526,3.6745,2.1673;.3567,3.5803,.868;3.3527,1.996,2.3521;3.7573,1.8784,.6372;3.2718,.4342,1.5502;.4127,-2.0634,-.6849;1.8567,2.8833,-1.3904;3.6247,.4278,-2.0887;-1.1236,.6741,-2.2913;4.6931,-2.9503,.215;-4.0493,-1.1996,1.2414;-3.5137,1.3014,-2.2194;5.5149,-1.2399,-1.5365; 0.4386249 0.1482473 0.1351446 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= 1.11D-06 NBF= 997 NBsUse= 993 1.00D-06 EigRej= 7.15D-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= 1103 1103 1103 1103 1103 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.46659533189 -1742.52718286503 -0.060587533149 -1742.52711813162 0.000064733411 -1742.52754244171 -0.000424310090 -1742.52758119058 -0.000038748868 -1742.52758418382 -0.000002993235 -1742.52758471154 -0.000000527719 -1742.52758473376 -0.000000022228 -1742.52758474028 -0.000000006512 -1742.52758474080 -0.000000000523 -1742.52758474070 0.000000000096 -1742.52758474068 0.000000000022 -1742.52758474 12 1.736355408513e+03 -8.045048356394e+03 2.582412476604e+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. PT32729.200S 2024-10-28T21:00:26.000 -101.57193 -101.56957 -19.14959 -14.46874 -14.44031 -14.40041 -10.31570 -10.29414 -10.26276 -10.25959 -10.25781 -10.25167 -10.22270 -10.21916 -10.20935 -10.20665 -10.20309 -10.19817 -10.16318 -10.16165 -10.15961 -9.48681 -9.48427 -7.25062 -7.24812 -7.24210 -7.24162 -7.23955 -7.23912 -1.15609 -1.05059 -1.00264 -0.92732 -0.91870 -0.89003 -0.85620 -0.83891 -0.82021 -0.77584 -0.76312 -0.72323 -0.70696 -0.69785 -0.69448 -0.68993 -0.65454 -0.64296 -0.62131 -0.58932 -0.57083 -0.55065 -0.54735 -0.53281 -0.52552 -0.51859 -0.50982 -0.49647 -0.48758 -0.47469 -0.46783 -0.45477 -0.44978 -0.44099 -0.43341 -0.42674 -0.40764 -0.39575 -0.39499 -0.38959 -0.38704 -0.38417 -0.37893 -0.37343 -0.37330 -0.36104 -0.34897 -0.34269 -0.34008 -0.33733 -0.33293 -0.33060 -0.31046 -0.29636 -0.27769 -0.26101 -0.07980 -0.05329 -0.04771 -0.03907 -0.02390 -0.01706 -0.01171 -0.00262 0.00480 0.00737 0.01231 0.02060 0.02144 0.02643 0.02814 0.03320 0.03828 0.04106 0.04454 0.04707 0.05301 0.05499 0.05664 0.06581 0.06816 0.07247 0.07369 0.07988 0.08509 0.08749 0.09149 0.09332 0.09765 0.10082 0.10163 0.10436 0.10843 0.10882 0.11231 0.11720 0.11846 0.12179 0.12294 0.12808 0.13051 0.13503 0.13882 0.13961 0.14230 0.14719 0.15219 0.15421 0.15627 0.15758 0.16145 0.16284 0.16537 0.16717 0.17423 0.17566 0.17739 0.18107 0.18243 0.18701 0.18874 0.19016 0.19211 0.19467 0.19673 0.19820 0.20197 0.20433 0.20523 0.21063 0.21276 0.21509 0.21769 0.21883 0.22238 0.22385 0.22887 0.23139 0.23434 0.23640 0.23854 0.24456 0.24686 0.24821 0.24986 0.25669 0.25842 0.25924 0.26120 0.26515 0.26718 0.27091 0.27485 0.27606 0.28208 0.28506 0.28641 0.28828 0.29151 0.29492 0.29802 0.30719 0.30921 0.31241 0.31577 0.32208 0.32649 0.32855 0.33156 0.33506 0.33893 0.34253 0.34448 0.35067 0.35252 0.35338 0.35767 0.36801 0.37177 0.37248 0.38082 0.38219 0.38442 0.38815 0.39477 0.39765 0.40109 0.40190 0.41020 0.41293 0.41627 0.41937 0.42276 0.43147 0.43303 0.43703 0.44160 0.44562 0.44897 0.45155 0.45556 0.45969 0.46441 0.46662 0.46933 0.47548 0.47906 0.48195 0.49017 0.49281 0.50066 0.50376 0.50829 0.50941 0.51524 0.52270 0.52684 0.52762 0.53318 0.53530 0.53912 0.54112 0.54952 0.55348 0.55420 0.55796 0.56171 0.56383 0.56631 0.56982 0.57259 0.57728 0.58102 0.58474 0.59067 0.59191 0.59417 0.59738 0.60271 0.60507 0.60872 0.61034 0.61188 0.61491 0.62389 0.62515 0.63133 0.63307 0.63550 0.64094 0.64593 0.64884 0.65328 0.65822 0.66105 0.66528 0.66902 0.67420 0.67731 0.67875 0.68947 0.69479 0.69919 0.70430 0.70792 0.71246 0.71548 0.72009 0.72275 0.72534 0.72993 0.73535 0.74097 0.74425 0.74841 0.75608 0.76637 0.76847 0.77184 0.77489 0.77610 0.77954 0.78618 0.79307 0.79871 0.80783 0.81640 0.81886 0.82360 0.83211 0.84355 0.84751 0.85280 0.85920 0.86272 0.86938 0.87845 0.88426 0.89215 0.89484 0.90018 0.90623 0.91139 0.92312 0.92475 0.92663 0.93602 0.93904 0.94204 0.95930 0.96728 0.97426 0.97996 0.98092 0.98262 0.98843 0.99106 0.99900 1.00193 1.00820 1.01418 1.02066 1.02791 1.03173 1.03507 1.05061 1.05582 1.06279 1.06622 1.07413 1.07515 1.07933 1.08569 1.09591 1.09973 1.10550 1.10773 1.11408 1.11583 1.12171 1.12585 1.13688 1.13893 1.13948 1.14335 1.14754 1.15105 1.15582 1.16421 1.16507 1.17370 1.18119 1.18335 1.19035 1.19277 1.19562 1.19798 1.20314 1.20740 1.21509 1.22402 1.22508 1.23081 1.23210 1.23506 1.24163 1.24629 1.24935 1.25759 1.25995 1.26665 1.26782 1.27391 1.28018 1.28200 1.28445 1.29259 1.29533 1.29806 1.30546 1.30725 1.31454 1.31826 1.32388 1.32958 1.33372 1.33882 1.34428 1.34718 1.35394 1.35815 1.36628 1.37143 1.38032 1.38398 1.38613 1.39072 1.39928 1.40392 1.41001 1.41325 1.42304 1.42691 1.43276 1.43688 1.43854 1.44861 1.45570 1.46105 1.47103 1.47477 1.48423 1.48572 1.50093 1.50213 1.50625 1.51157 1.51893 1.52419 1.53186 1.53321 1.53800 1.54690 1.55204 1.55592 1.55895 1.56368 1.57145 1.58402 1.59147 1.59822 1.60280 1.61211 1.61647 1.62570 1.63151 1.63551 1.64247 1.64491 1.65328 1.66938 1.67664 1.68124 1.68507 1.69504 1.70259 1.70693 1.71523 1.72152 1.73320 1.73755 1.75082 1.75346 1.76801 1.77949 1.78912 1.79452 1.80577 1.81492 1.82540 1.83789 1.84188 1.84959 1.86056 1.86969 1.87780 1.88649 1.89002 1.90254 1.90779 1.92013 1.92585 1.93896 1.95152 1.95559 1.96268 1.97252 1.99004 1.99843 2.00719 2.01190 2.01594 2.02691 2.02895 2.03941 2.05340 2.06367 2.07142 2.07648 2.09021 2.09827 2.10780 2.11278 2.12303 2.13167 2.13920 2.14754 2.15002 2.15189 2.16217 2.16490 2.17811 2.18358 2.18905 2.19279 2.19856 2.20930 2.21599 2.22333 2.23081 2.23736 2.25074 2.25706 2.26419 2.27775 2.28132 2.29112 2.29874 2.31316 2.31333 2.34182 2.35066 2.35413 2.36402 2.37304 2.38718 2.39247 2.40691 2.41169 2.42387 2.43702 2.44604 2.44942 2.46966 2.47449 2.48728 2.49863 2.50472 2.51390 2.51849 2.52154 2.53943 2.57491 2.58192 2.59356 2.60374 2.61136 2.63548 2.64771 2.65273 2.65969 2.66646 2.69170 2.71780 2.75245 2.76035 2.77128 2.77668 2.78184 2.79668 2.80108 2.80659 2.81037 2.81793 2.82669 2.83004 2.83995 2.85368 2.87289 2.87515 2.87848 2.88101 2.89095 2.89460 2.90284 2.91669 2.92446 2.92851 2.93260 2.93890 2.94857 2.95559 2.96499 2.97030 2.97916 2.99221 3.00090 3.00639 3.01019 3.01875 3.03151 3.03452 3.04774 3.05417 3.06431 3.06836 3.07752 3.08353 3.09469 3.10527 3.11572 3.13455 3.13664 3.14351 3.15182 3.15856 3.16863 3.16968 3.18048 3.19252 3.19570 3.20865 3.21363 3.22376 3.23239 3.23635 3.24273 3.25622 3.26115 3.26709 3.27174 3.28047 3.28549 3.29492 3.29882 3.30830 3.32475 3.32957 3.33377 3.34796 3.35258 3.35435 3.36114 3.37330 3.37514 3.38301 3.38819 3.39657 3.40669 3.41930 3.42918 3.44014 3.44466 3.46004 3.46805 3.47234 3.48670 3.49273 3.50522 3.50668 3.51805 3.53323 3.53969 3.55234 3.55757 3.56615 3.57162 3.58233 3.59248 3.59758 3.60390 3.61456 3.62634 3.64186 3.64523 3.65499 3.67673 3.68643 3.69816 3.70568 3.72605 3.73860 3.75325 3.76863 3.77052 3.77492 3.77589 3.79498 3.80141 3.81647 3.82119 3.83474 3.84981 3.85462 3.87069 3.88052 3.89037 3.90808 3.91243 3.91896 3.92440 3.94406 3.95791 3.96152 3.97196 3.99180 3.99569 4.00444 4.01898 4.03629 4.04862 4.06017 4.09088 4.09424 4.10357 4.11204 4.12537 4.13466 4.15322 4.15601 4.17582 4.18029 4.19509 4.21105 4.21372 4.23099 4.24557 4.25190 4.26795 4.28598 4.29912 4.30344 4.31373 4.32789 4.33500 4.34554 4.34764 4.35048 4.35506 4.36928 4.37481 4.37759 4.40151 4.40598 4.41416 4.43308 4.43510 4.44361 4.44786 4.46206 4.46416 4.48757 4.49739 4.50452 4.51461 4.51463 4.51941 4.52883 4.54277 4.54855 4.56490 4.57435 4.59436 4.60903 4.61704 4.62470 4.64099 4.65696 4.65903 4.67628 4.67983 4.68547 4.69802 4.72110 4.72929 4.74181 4.74813 4.77308 4.79317 4.80446 4.80780 4.82192 4.83774 4.85638 4.86912 4.88604 4.90094 4.92841 4.94905 4.98489 4.99595 5.00727 5.02615 5.04182 5.07168 5.08275 5.11016 5.14493 5.15823 5.17526 5.19155 5.20068 5.21066 5.22837 5.24702 5.25777 5.26546 5.28775 5.29628 5.33154 5.38506 5.42111 5.43384 5.45708 5.46886 5.47391 5.49827 5.50837 5.55506 5.56651 5.59134 5.61578 5.64849 5.67879 5.71565 5.76827 5.80381 5.80886 5.81762 5.83782 5.84243 5.85499 5.87275 5.91862 5.93036 5.94743 5.95681 5.98684 6.00509 6.03701 6.07773 6.13802 6.17756 6.24681 6.41905 6.50894 6.52876 6.60738 6.68370 7.08637 7.11229 7.12493 7.14439 7.16930 7.18182 7.18964 7.22431 7.23808 7.24711 7.25892 7.26061 7.26957 7.28170 7.28645 7.30493 7.31936 7.32758 7.34974 7.35266 7.35906 7.37389 7.38585 7.40564 7.41462 7.42141 7.42386 7.44235 7.47325 7.51412 7.52061 7.55662 7.56452 7.58803 7.61084 7.61776 7.63700 7.65533 7.67917 7.69817 7.72797 7.78246 7.80292 7.83472 7.83654 7.87301 7.88188 7.89823 7.90478 7.91326 7.92717 7.93864 7.95519 8.00636 8.01047 8.01378 8.03337 8.05347 8.12777 8.16011 8.20469 8.22502 8.24341 8.27505 8.30584 8.35844 8.39162 8.40317 8.42502 8.50130 8.56471 8.69714 8.73042 8.79882 8.90151 9.33593 10.01890 10.08930 10.14323 10.33831 10.42845 10.47832 10.49836 10.57924 10.61522 10.71964 10.74419 10.95453 10.98790 11.17671 11.23070 11.47581 12.27327 14.48464 14.53312 14.54778 14.85593 15.11240 23.99715 24.32381 24.40893 24.42332 24.43475 24.49639 24.53855 24.90453 24.96266 24.97396 25.09493 25.32548 25.38288 25.72801 25.77964 26.02397 26.25202 27.03877 27.23567 28.09679 28.42375 36.10552 36.21278 36.29907 50.27493 216.02496 216.11027 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 -0.551653 -0.323173 -0.764822 -0.251927 -0.564427 -0.805624 -0.680041 0.902957 -0.409177 -0.243167 -0.547903 0.134662 -0.520162 0.865059 0.724561 0.965463 -0.391692 0.649410 -0.756658 -0.971184 1.187128 0.178790 0.166574 0.153726 0.154640 0.159061 0.160738 0.156975 0.153445 0.158376 0.172190 0.173514 0.290404 0.269430 0.168956 0.239919 0.169738 0.170943 0.254953 1.00000 17.7347 -0.7844 -5.7433 18.6580 -57.5311 -118.4457 -126.5193 -19.5887 -19.0907 2.1004 43.3009 -17.6137 -25.6873 -19.5887 -19.0907 2.1004 482.0595 6.3506 -21.4083 74.4496 -124.5226 -96.2126 35.8734 6.7438 -15.2232 24.5615 -5434.0461 -1901.5807 -1187.5748 -638.6960 -614.2819 -106.7362 -54.9733 -78.1747 -23.6510 -1286.8428 -1241.4653 -514.8790 35.3509 -28.7724 -31.4101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-28T00:00:00.000 0 Single Point diniconazole_E CONF1 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.5275847 RMSD=4.604e-09 Dipole=-7.06356,-0.3453801,1.9675984 Quadrupole=32.9126745,-12.7596602,-20.1530143,14.8764776,-12.3750888,-1.323706 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4625457743 -2.1615816443 -1.4977241578 0 5.5165016753 0.7219627492 0.6374605279 0 -2.1563089716 2.0350447819 1.2440136046 0 -2.6486310822 -0.6900830797 0.5617322667 0 -2.9119062724 -1.8180909394 -0.1779299029 0 -4.6815776045 -1.1936332678 0.9590346927 0 -1.6601440576 1.8343705272 -1.2053937558 0 -1.3095613787 1.4178989028 0.2613360541 0 -0.6864543164 1.1257493387 -2.1618734761 0 -1.4454877218 3.3570641258 -1.3110894686 0 -3.1104733824 1.5066732896 -1.5940763063 0 -1.3427657275 -0.0694617922 0.5286376928 0 -0.2941157307 -0.8870399355 0.6422364221 0 1.1214499922 -0.4726874856 0.6324381121 0 -3.7181157363 -0.3162890992 1.2527825357 0 2.02766776 -1.0131833912 -0.2887021929 0 1.6216882223 0.4395414135 1.5718126485 0 -4.1555803915 -2.1024792529 0.0845459985 0 3.3716009334 -0.6572682036 -0.3035418906 0 2.9604185364 0.8113250758 1.5863947044 0 3.8187517919 0.2586671101 0.641509573 0 -0.2788212242 1.7360107447 0.4258147249 0 0.35528847 1.3377753073 -1.9018721554 0 -0.8242921078 0.0421966031 -2.1501019119 0 -0.8538798642 1.4736372488 -3.185043374 0 -2.1670641691 3.9179088356 -0.7084404013 0 -1.5758420612 3.6784836827 -2.3479464048 0 -0.4359865175 3.641382851 -0.9963911387 0 -3.3430155606 1.9683393873 -2.55793753 0 -3.8197349508 1.8962521238 -0.8591567669 0 -3.2754522402 0.4326859693 -1.7058413216 0 -0.4815605551 -1.9533976289 0.7249801528 0 -2.0224528192 2.9900654835 1.2160852293 0 -3.78506404 0.5303568004 1.9131077683 0 0.9462504027 0.8539111392 2.3109012115 0 -4.7064918469 -2.9310748448 -0.3294473201 0 4.0472582652 -1.0808353264 -1.0342999766 0 3.3283660564 1.5146608941 2.3220917135 0 -5.6265719533 -1.1814624901 1.331983335