Gaussian 16 GINC-DEPAZ08 APULGAR Optimization diniconazole_Z CONF3 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 85 85 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H18Cl2N3O)] C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 1 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.2396,-2.7879,.0861;5.4387,.5467,.1605;-3.3167,1.088,-1.4635;-1.2104,1.1264,.4215;-1.782,2.3367,.3682;-.6215,2.2471,2.2031;-3.6768,-.8856,.0092;-2.7922,-.1536,-1.0318;-2.9573,-2.1612,.4456;-4.9851,-1.2801,-.6863;-4.0092,-.0344,1.2357;-1.3812,.1353,-.5885;-.3148,-.4984,-1.0663;1.091,-.2254,-.739;-.5085,1.1046,1.5529;1.9133,-1.2287,-.2321;1.6541,1.0292,-.9621;-1.4192,2.9921,1.452;3.25,-1.0072,.0502;2.9871,1.2789,-.6878;3.7732,.2544,-.1839;-2.6908,-.8361,-1.8851;-2.042,-1.9532,1.0023;-3.6043,-2.7513,1.0965;-2.692,-2.79,-.4078;-4.8013,-1.8539,-1.5974;-5.6057,-.4195,-.9493;-5.5878,-1.9014,-.0223;-4.7461,-.5553,1.8501;-4.4447,.9306,.9711;-3.1463,.1405,1.8797;-.5107,-1.2956,-1.775;-2.435,2.5627,-.3833;.0508,.2379,1.8699;1.0429,1.8225,-1.3739;-1.7521,3.9957,1.6643;3.8681,-1.801,.4469;3.4056,2.2583,-.8737;-4.2473,.9909,-1.6973; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600253/Gau-1723403.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600253/" 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_Z CONF3 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 39 5 12 15 18 33 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7281 1.7257 1.4153 0.9644 1.3396 1.4253 1.3316 1.3175 1.0209 1.3194 1.3249 1.5499 1.5281 1.5333 1.5295 1.507 1.0974 1.0914 1.0911 1.0927 1.0923 1.0931 1.091 1.0918 1.0913 1.0908 1.3293 1.4689 1.0846 1.3927 1.3933 1.0791 1.3841 1.3836 1.0828 1.0785 1.3857 1.0815 1.3862 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 12 15 15 18 33 33 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 110.0765 123.2925 105.8791 130.828 107.4042 120.1481 132.1941 105.0171 108.5023 107.6868 113.5649 108.4504 109.7525 108.7525 114.0617 105.5808 110.0392 115.3 106.3343 105.1571 112.4225 110.039 111.8171 107.2206 107.7237 107.3786 111.7155 113.0216 109.9899 107.9672 107.5411 106.3183 109.4187 112.6092 112.9967 106.7984 106.1509 108.4876 116.997 119.3441 123.6436 126.8032 116.132 117.064 120.8175 121.2296 117.9253 111.0603 122.4114 126.5179 119.1323 118.903 121.9519 121.3419 119.5037 119.1464 110.6375 122.6691 126.6928 118.4188 120.6194 120.9615 119.0178 120.1487 120.8315 119.0061 119.6499 121.344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 12 12 15 15 5 5 15 15 5 5 12 12 4 4 33 33 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 33 18 33 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -47.8615 -175.4793 71.5263 179.9123 5.0167 -0.3011 -175.1967 -49.1364 132.2302 131.1348 -47.4986 0.0656 178.9663 179.8299 -1.2694 0.4384 -179.3022 174.4777 -5.2629 0.1926 -178.6526 -0.3885 179.3392 -176.7304 -54.2892 61.8086 66.0756 -171.4832 -55.3853 -54.4029 68.0383 -175.8639 66.6709 -173.8961 -54.6557 -176.6252 -57.1921 62.0482 -57.9469 61.4862 -179.2735 53.9803 -68.0251 173.3266 -63.2474 174.7472 56.0989 177.444 55.4387 -63.2097 171.8396 53.2355 -70.1245 -66.5273 174.8686 51.5085 51.9644 -66.6397 170.0002 56.6857 -124.7453 -70.1835 108.3855 173.051 -8.38 -4.9839 175.3462 176.4788 -3.1911 123.4782 -58.4711 -56.8546 121.1961 -3.0936 178.2184 178.7929 0.1048 -178.267 0.7006 -0.1616 178.8059 -178.732 1.0738 -0.041 179.7647 0.1538 179.6429 -178.8174 0.6717 -179.9077 0.0308 0.2872 -179.7743 179.8517 -0.0864 0.3662 -179.5719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2006.4575517713 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= 2.05D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.24D-07 NBFU= 582 Berny optimization. local minimum Step number 16 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00384 0.00398 0.00429 0.00702 0.00894 0.01316 0.01701 0.01820 0.01951 0.02012 0.02215 0.02223 0.02273 0.02274 0.02285 0.02289 0.02290 0.02334 0.02410 0.02513 0.02695 0.02770 0.03880 0.04061 0.04718 0.04847 0.05164 0.05282 0.05350 0.05431 0.05433 0.05612 0.05673 0.05710 0.06102 0.07165 0.08832 0.14686 0.15162 0.15218 0.15566 0.15959 0.15985 0.15995 0.16000 0.16000 0.16001 0.16004 0.16009 0.16030 0.16044 0.16092 0.16142 0.16210 0.16326 0.16955 0.20007 0.20856 0.22376 0.23068 0.23362 0.24073 0.24339 0.24883 0.24994 0.25489 0.25902 0.26397 0.28388 0.29516 0.29679 0.29861 0.31078 0.32359 0.32812 0.33991 0.34324 0.34517 0.34568 0.34583 0.34623 0.34691 0.34706 0.34771 0.34829 0.35464 0.35518 0.35686 0.35820 0.35857 0.36131 0.36181 0.38556 0.41337 0.43374 0.43824 0.44275 0.46331 0.47577 0.47919 0.48123 0.49796 0.51992 0.52151 0.54151 0.56106 0.59533 0.61254 0.62714 0.65707 -2.62377781e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.32695 3.32180 2.73027 1.82446 2.56853 2.72033 2.53672 2.50968 1.93904 2.51586 2.52709 2.94873 2.90532 2.91380 2.90679 2.85781 2.06735 2.06581 2.06612 2.06861 2.06806 2.06943 2.06588 2.06616 2.06511 2.06372 2.52397 2.78214 2.05107 2.64844 2.65174 2.03738 2.62684 2.62345 2.04789 2.03862 2.62657 2.04388 2.63014 2.04512 1.91662 2.13862 1.84654 2.29795 1.87155 2.06946 2.33100 1.83396 1.89289 1.87555 1.97118 1.90110 1.92128 1.90030 1.97535 1.83536 1.90097 2.02812 1.87177 1.84568 1.95210 1.91660 1.94453 1.88099 1.88481 1.88228 1.94389 1.96023 1.91584 1.89170 1.88454 1.86443 1.90812 1.94887 1.96296 1.87821 1.86529 1.89666 2.02494 2.09175 2.16642 2.22628 2.02071 2.03619 2.11631 2.11680 2.04930 1.93958 2.12811 2.21550 2.09102 2.05835 2.13357 2.12335 2.08094 2.07874 1.93304 2.13977 2.21037 2.06344 2.10560 2.11414 2.07351 2.10374 2.10591 2.07452 2.08551 2.12315 -0.89694 -3.12839 1.18323 3.12126 0.11834 -0.00824 -3.01115 -0.84022 2.31407 2.28579 -0.84310 -0.00023 3.13988 -3.12817 0.01194 0.01400 -3.12665 2.98728 -0.15336 0.00845 -3.13157 -0.01384 3.12677 -3.07810 -0.95137 1.10817 1.15247 -3.00398 -0.94444 -0.94362 1.18311 -3.04053 1.15184 -3.04387 -0.95960 -3.09512 -1.00763 1.07664 -1.01275 1.07474 -3.12418 0.96460 -1.16100 3.05078 -1.08267 3.07491 1.00350 3.10512 0.97952 -1.09189 2.99463 0.91823 -1.21947 -1.17006 3.03672 0.89902 0.91280 -1.16361 2.98187 1.01160 -2.14330 -1.18757 1.94072 3.02180 -0.13311 -0.08809 3.04802 3.06729 -0.07978 2.30467 -0.88046 -0.83140 2.26665 -0.05485 3.11046 3.12866 0.01078 -3.10832 0.01386 -0.00865 3.11353 -3.12328 0.01516 -0.00498 3.13346 0.00090 3.13423 -3.12131 0.01202 3.14060 -0.00333 0.00217 3.14143 -3.13863 0.00532 0.01124 -3.12800 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 -0.00001 -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 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00021 -0.00022 -0.00023 0.00004 -0.00010 0.00008 -0.00007 0.00005 0.00006 -0.00000 0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00014 -0.00002 0.00003 0.00016 -0.00010 -0.00003 0.00015 0.00002 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00003 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.32695 3.32181 2.73028 1.82446 2.56853 2.72033 2.53673 2.50968 1.93903 2.51586 2.52710 2.94871 2.90532 2.91379 2.90679 2.85781 2.06735 2.06582 2.06612 2.06861 2.06806 2.06943 2.06588 2.06617 2.06511 2.06372 2.52398 2.78214 2.05107 2.64845 2.65175 2.03738 2.62685 2.62346 2.04789 2.03862 2.62657 2.04388 2.63014 2.04512 1.91661 2.13862 1.84655 2.29794 1.87154 2.06949 2.33101 1.83395 1.89289 1.87553 1.97119 1.90110 1.92128 1.90030 1.97533 1.83537 1.90096 2.02813 1.87176 1.84568 1.95210 1.91661 1.94454 1.88099 1.88480 1.88228 1.94390 1.96022 1.91585 1.89170 1.88453 1.86444 1.90812 1.94887 1.96297 1.87821 1.86529 1.89666 2.02495 2.09174 2.16642 2.22628 2.02071 2.03618 2.11631 2.11680 2.04930 1.93958 2.12812 2.21549 2.09103 2.05835 2.13357 2.12335 2.08094 2.07874 1.93305 2.13977 2.21037 2.06344 2.10560 2.11415 2.07351 2.10373 2.10592 2.07452 2.08551 2.12315 -0.89715 -3.12861 1.18301 3.12130 0.11824 -0.00816 -3.01122 -0.84018 2.31413 2.28579 -0.84309 -0.00021 3.13983 -3.12811 0.01193 0.01386 -3.12666 2.98731 -0.15321 0.00835 -3.13159 -0.01368 3.12678 -3.07816 -0.95142 1.10813 1.15240 -3.00404 -0.94449 -0.94368 1.18307 -3.04057 1.15183 -3.04387 -0.95960 -3.09513 -1.00764 1.07663 -1.01276 1.07472 -3.12419 0.96460 -1.16100 3.05078 -1.08267 3.07491 1.00351 3.10512 0.97952 -1.09188 2.99462 0.91822 -1.21949 -1.17006 3.03672 0.89901 0.91280 -1.16361 2.98187 1.01156 -2.14335 -1.18759 1.94067 3.02176 -0.13315 -0.08810 3.04800 3.06730 -0.07979 2.30470 -0.88043 -0.83136 2.26670 -0.05483 3.11046 3.12867 0.01078 -3.10832 0.01386 -0.00865 3.11353 -3.12329 0.01515 -0.00498 3.13346 0.00089 3.13423 -3.12131 0.01202 3.14060 -0.00333 0.00217 3.14143 -3.13862 0.00532 0.01124 -3.12800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000257 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.947613e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 39 5 12 15 18 33 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7605 1.7578 1.4448 0.9655 1.3592 1.4395 1.3424 1.3281 1.0261 1.3313 1.3373 1.5604 1.5374 1.5419 1.5382 1.5123 1.094 1.0932 1.0933 1.0947 1.0944 1.0951 1.0932 1.0934 1.0928 1.0921 1.3356 1.4722 1.0854 1.4015 1.4032 1.0781 1.3901 1.3883 1.0837 1.0788 1.3899 1.0816 1.3918 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 12 15 15 18 33 33 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.814 122.5339 105.7989 131.6626 107.2319 118.5714 133.5567 105.078 108.4547 107.4608 112.9404 108.9247 110.0815 108.8792 113.1795 105.1582 108.9173 116.2027 107.2444 105.7497 111.847 109.8134 111.4136 107.7728 107.9916 107.8469 111.3768 112.3129 109.7696 108.3864 107.976 106.8241 109.327 111.6621 112.4694 107.6137 106.8734 108.6709 116.0206 119.8482 124.1269 127.5565 115.7779 116.6649 121.2556 121.2836 117.4161 111.1299 121.9315 126.9385 119.8068 117.935 122.2448 121.6587 119.2288 119.1033 110.7549 122.6 126.6451 118.2263 120.6419 121.1315 118.8033 120.5351 120.6599 118.8613 119.4907 121.6478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 12 12 15 15 5 5 15 15 5 5 12 12 4 4 33 33 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 33 18 33 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -51.3911 -179.2438 67.7941 178.835 6.7806 -0.4719 -172.5264 -48.1413 132.5865 130.9661 -48.3061 -0.013 179.9018 -179.2309 0.684 0.8023 -179.1437 171.1588 -8.7872 0.4841 -179.4255 -0.7927 179.1505 -176.3621 -54.5092 63.4937 66.0316 -172.1155 -54.1126 -54.0655 67.7874 -174.2096 65.9953 -174.4007 -54.9809 -177.3371 -57.7331 61.6867 -58.0261 61.5778 -179.0023 55.2676 -66.5206 174.7967 -62.0326 176.1792 57.4964 177.9103 56.1221 -62.5607 171.5799 52.6107 -69.8707 -67.0394 173.9915 51.5101 52.2993 -66.6698 170.8488 57.9605 -122.8021 -68.0426 111.1949 173.1362 -7.6264 -5.0472 174.6387 175.7429 -4.5712 132.0476 -50.4469 -47.6358 129.8697 -3.1425 178.2162 179.259 0.6177 -178.0936 0.7944 -0.4958 178.3922 -178.951 0.8687 -0.2854 179.5343 0.0514 179.578 -178.8379 0.6886 179.9434 -0.1907 0.1246 179.9905 -179.8301 0.3048 0.644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0507782806 PCM SMD-Coulomb. 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5.142858 8.905011 7.782933 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:-1.5348,-2.9004,-.5443;-5.6279,.6065,-.0742;3.1537,.6273,1.7738;1.1148,1.1741,-.1253;1.7274,2.3194,.2752;.6261,2.7692,-1.5675;3.5992,-.8572,-.1998;2.6509,-.4677,.9766;2.9216,-1.9629,-1.0255;4.8961,-1.4178,.4176;3.9536,.3355,-1.1043;1.2439,-.0656,.5949;.1563,-.7895,.8724;-1.2488,-.4327,.6156;.4539,1.4875,-1.2509;-2.1286,-1.3365,.0047;-1.7717,.8053,1.0194;1.4259,3.2586,-.6141;-3.4677,-1.0349,-.2147;-3.105,1.1343,.816;-3.9376,.207,.1963;2.5448,-1.3508,1.6136;2.0183,-1.6023,-1.5246;3.6079,-2.3228,-1.7968;2.6439,-2.8164,-.3989;4.687,-2.2476,1.0997;5.4598,-.6547,.9647;5.5523,-1.7889,-.3741;4.7309,.0346,-1.8118;4.3404,1.1787,-.5268;3.1019,.6782,-1.6958;.3369,-1.7537,1.3369;2.3863,2.2747,1.0605;-.1267,.7586,-1.793;-1.1236,1.5161,1.5185;1.7978,4.2687,-.5415;-4.1221,-1.7493,-.6954;-3.4908,2.0918,1.1409;4.0616,.4439,2.0461; 0.4519790 0.1539832 0.1284245 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= 603 602 603 603 603 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= 2.20D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.49D-07 NBFU= 582 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 3.83040095e+00 2.09303949e+00 1.01677746e+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 -0.004479162 -0.014313713 0.003196743 0.014395865 0.002640031 0.003045763 -0.005845337 0.011557484 -0.003944168 0.001625912 -0.009661261 -0.004379797 -0.010056201 0.009966000 -0.009551218 0.006448890 0.004340032 0.013206431 -0.001943637 -0.001053230 0.001464501 0.005763271 -0.010867485 0.000554990 0.002435362 -0.004632204 0.002005066 -0.004205672 -0.001035206 -0.002516664 -0.001367776 0.002706581 0.004742809 -0.000947909 -0.003128512 -0.004541002 0.001195932 -0.001323203 -0.003173982 -0.002842388 -0.000019022 -0.002581733 0.007895501 -0.012122534 0.006590935 0.003239256 0.005333091 -0.001107809 -0.001463552 0.004699949 -0.001748335 -0.003842586 0.014652937 0.004561482 0.003288099 -0.003688899 0.001935803 0.000499815 0.005093001 -0.001417515 -0.007113128 -0.001440990 -0.001249743 -0.000549963 0.001586393 -0.000106792 0.000808474 0.000899880 0.000038157 -0.001397745 -0.000517398 0.000901259 0.000322818 -0.000316063 -0.001376203 0.000816816 -0.000804613 -0.001227641 0.000002902 0.002121830 -0.000407615 -0.000602701 -0.000817082 0.001340087 -0.000956061 -0.001223095 0.000444437 0.000341921 0.001259597 -0.001784316 0.001532426 0.000369408 -0.000201048 0.000343191 -0.001149047 0.000067459 -0.001346713 -0.001058682 -0.001522759 -0.000431035 0.000719159 -0.000673579 -0.001328348 0.000363707 -0.000044784 -0.000123417 0.000109731 -0.000223040 0.000061772 -0.000250655 0.000131868 0.000962682 0.000558169 0.000055120 -0.001137578 0.000445917 -0.000503167 0.014652937 0.004446752 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.45331608830 -1742.45332062463 -0.000004536339 -1742.45332064397 -0.000000019333 -1742.45332067436 -0.000000030397 -1742.45332067633 -0.000000001968 -1742.45332067644 -0.000000000111 -1742.45332067661 -0.000000000166 -1742.45332067676 -0.000000000151 -1742.45332068 8 1.736626481493e+03 -8.045427621750e+03 2.580997095905e+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) PT112432.300S 2024-12-23T22:15:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.416759 0.396646 -0.339623 0.367789 -0.183306 -0.107782 0.389170 -0.029590 -0.629565 -0.476875 -0.589883 -0.684611 -0.478927 0.830957 -0.133451 -0.313339 -0.575112 0.023094 -0.490563 -0.436285 0.373165 0.192050 0.160938 0.167623 0.165798 0.160390 0.151200 0.169244 0.173223 0.174188 0.161043 0.214057 0.418625 0.251047 0.179155 0.219890 0.201056 0.184557 0.327251 1.00000 -101.57866 -101.57426 -19.16027 -14.48107 -14.46475 -14.37074 -10.30592 -10.30500 -10.26986 -10.26940 -10.26580 -10.26107 -10.23007 -10.22967 -10.21506 -10.21351 -10.20876 -10.20449 -10.16760 -10.16673 -10.16617 -9.49332 -9.48879 -7.25787 -7.25339 -7.24823 -7.24774 -7.24369 -7.24322 -1.17457 -1.06088 -0.98447 -0.94537 -0.93206 -0.89696 -0.86003 -0.84632 -0.82529 -0.78231 -0.76954 -0.72525 -0.70967 -0.70666 -0.69875 -0.69498 -0.68252 -0.64932 -0.62530 -0.58931 -0.57864 -0.56093 -0.55725 -0.54234 -0.52444 -0.52085 -0.50515 -0.49632 -0.48668 -0.48196 -0.47776 -0.46094 -0.45687 -0.44647 -0.43956 -0.43301 -0.40988 -0.40539 -0.39943 -0.39363 -0.39003 -0.38543 -0.37866 -0.37761 -0.36701 -0.36365 -0.35665 -0.35028 -0.34321 -0.34264 -0.33908 -0.33563 -0.31724 -0.30594 -0.28288 -0.26534 -0.09515 -0.06418 -0.05100 -0.02847 -0.02100 -0.01430 -0.01275 -0.00020 0.00482 0.01041 0.01355 0.01979 0.02292 0.02757 0.02951 0.03402 0.04032 0.04382 0.04758 0.04955 0.05129 0.05599 0.06114 0.06703 0.06844 0.07213 0.07591 0.07777 0.08611 0.08750 0.09165 0.09368 0.09734 0.09902 0.10023 0.10274 0.10584 0.10951 0.11253 0.11904 0.12236 0.12296 0.12555 0.12901 0.13521 0.13635 0.13837 0.14318 0.14451 0.14936 0.15169 0.15289 0.15763 0.16344 0.16457 0.16911 0.17119 0.17417 0.17718 0.18079 0.18215 0.18344 0.18781 0.18922 0.19185 0.19490 0.19784 0.19982 0.20569 0.20847 0.21117 0.21263 0.21471 0.21617 0.22065 0.22230 0.22464 0.23017 0.23185 0.23802 0.23882 0.24143 0.24294 0.24674 0.24961 0.25448 0.25568 0.25854 0.26063 0.26306 0.26400 0.26867 0.27396 0.27620 0.27981 0.28288 0.28648 0.28888 0.29103 0.29518 0.29965 0.30283 0.30429 0.30961 0.31504 0.32256 0.32655 0.33035 0.33636 0.33920 0.34416 0.35215 0.35563 0.36019 0.36937 0.37391 0.38007 0.39735 0.40208 0.41366 0.42006 0.42444 0.42618 0.43465 0.44161 0.44646 0.44896 0.45300 0.46327 0.47309 0.47794 0.48371 0.48736 0.49976 0.50802 0.51497 0.52178 0.52902 0.53609 0.54050 0.54832 0.55695 0.55946 0.56467 0.57317 0.57636 0.57725 0.58415 0.59237 0.60032 0.60294 0.60921 0.61098 0.61434 0.62565 0.62930 0.63456 0.63861 0.64457 0.65148 0.65955 0.66303 0.66805 0.67171 0.67704 0.67732 0.68533 0.69486 0.69692 0.69794 0.70334 0.70882 0.71303 0.71733 0.72577 0.72903 0.73295 0.73695 0.74680 0.75435 0.76060 0.76803 0.77207 0.78108 0.79243 0.79370 0.80692 0.81934 0.82230 0.83599 0.83997 0.84228 0.84445 0.85066 0.85406 0.85911 0.86207 0.87308 0.87533 0.88715 0.89202 0.90047 0.90401 0.90836 0.91863 0.92793 0.92876 0.93319 0.94277 0.94575 0.95609 0.96447 0.96861 0.97821 0.98481 0.99410 1.00531 1.01350 1.01802 1.01968 1.04599 1.04818 1.05905 1.06317 1.06962 1.08856 1.09634 1.12190 1.13041 1.13387 1.14257 1.15094 1.17170 1.17308 1.18498 1.19399 1.21243 1.21850 1.22128 1.23370 1.24660 1.24781 1.25673 1.28313 1.29602 1.29891 1.31025 1.32057 1.33075 1.33689 1.36869 1.39521 1.40318 1.42014 1.43261 1.44379 1.45311 1.46036 1.47908 1.49015 1.49106 1.49608 1.51085 1.52240 1.52734 1.53006 1.54107 1.55020 1.55141 1.55908 1.56609 1.57228 1.58157 1.58640 1.58957 1.60379 1.60840 1.62362 1.63090 1.64359 1.65782 1.66564 1.67265 1.67492 1.68751 1.68968 1.69162 1.70044 1.70919 1.71589 1.73074 1.74394 1.74769 1.75279 1.75667 1.77738 1.78475 1.80076 1.80162 1.81100 1.81855 1.82318 1.84155 1.85322 1.85556 1.86665 1.87067 1.89472 1.90066 1.90561 1.91621 1.93645 1.94107 1.94909 1.96859 1.98553 1.99920 2.00464 2.00905 2.01280 2.04136 2.04495 2.04851 2.05361 2.05619 2.08513 2.10095 2.10498 2.11814 2.11977 2.12906 2.15712 2.16341 2.19940 2.21819 2.23383 2.23633 2.24636 2.26370 2.26508 2.27275 2.28386 2.29480 2.29906 2.31798 2.33753 2.34869 2.36333 2.36719 2.39051 2.40734 2.42214 2.42536 2.43240 2.45060 2.45825 2.46597 2.49484 2.51324 2.51643 2.51989 2.52586 2.52684 2.54060 2.54929 2.55114 2.55862 2.56374 2.57657 2.58019 2.59677 2.59960 2.61433 2.63297 2.63673 2.64577 2.65858 2.67412 2.68943 2.69311 2.70099 2.71872 2.73085 2.73675 2.74006 2.76392 2.76579 2.76672 2.77944 2.79195 2.80020 2.80805 2.81967 2.82517 2.83627 2.84239 2.84830 2.85841 2.87593 2.88172 2.89286 2.90762 2.92062 2.92892 2.95485 2.97645 2.99577 3.00609 3.03227 3.05479 3.06786 3.08302 3.09437 3.11977 3.12666 3.13988 3.15364 3.15518 3.17707 3.21550 3.21827 3.25745 3.26790 3.29452 3.32985 3.34321 3.35595 3.40058 3.45453 3.50185 3.53883 3.57944 3.59020 3.63212 3.66087 3.71850 3.73588 3.77734 3.77999 3.78688 3.79667 3.81488 3.81957 3.83096 3.83504 3.85353 3.86800 3.90729 3.92642 3.96867 3.99643 4.05592 4.12271 4.14319 4.17046 4.25292 4.28774 4.29807 4.39215 4.45322 4.74156 4.80984 4.86054 5.11305 5.17639 5.42713 5.44610 5.64929 9.76259 9.79770 23.47726 23.70037 23.78800 23.80442 23.86137 23.88562 23.90189 23.93020 23.96441 23.98510 23.99560 23.99608 24.05424 24.13334 24.21266 25.82116 25.87952 26.09547 26.25423 26.57276 26.70069 35.46469 35.48260 35.65092 49.92535 215.75398 215.79599 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 0.456037 0.411318 -0.355288 0.383515 -0.216679 -0.107506 0.405942 -0.032265 -0.628843 -0.473992 -0.601366 -0.762633 -0.553818 0.767569 -0.108929 -0.214765 -0.587824 0.015049 -0.474437 -0.411863 0.391075 0.195697 0.157799 0.168739 0.164752 0.160736 0.149962 0.169437 0.173877 0.176643 0.162921 0.219025 0.421089 0.247917 0.188645 0.224414 0.203753 0.186687 0.327609 1.00000 3.98133608e+00 1.95730981e+00 1.02815019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1195 4.9750 2.6133 11.5752 -105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341 12.4605 4.9835 -17.4440 9.2606 6.0055 5.4341 167.3052 87.9905 10.1354 54.9825 10.7631 26.5111 18.2699 -10.6117 26.6800 -6.5657 -7481.5802 -1987.0282 -787.7316 93.8667 191.8730 195.0270 60.9255 62.4360 41.1496 -1538.6857 -1366.6386 -542.1028 58.0169 11.4310 -5.4731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.4533207 4.876E-9 5.764E-6 9.3574148,4.6037725,-13.9611873,-7.7744815,2.1912834,0.6768492 C01 [X(C15H18Cl2N3O1)] -3.990989 2.1500932 -0.4339326 -0.000001365 0.000000670 -0.000004734 -0.000002061 -0.000007110 0.000010798 -0.000000568 0.000008478 0.000003302 -0.000001258 0.000001286 -0.000003544 -0.000014472 -0.000009390 0.000009063 -0.000005454 -0.000010841 0.000018060 -0.000000307 0.000006264 -0.000006851 0.000000018 -0.000000470 -0.000004589 -0.000003095 -0.000000658 -0.000007245 0.000001020 0.000007243 -0.000008854 -0.000002010 -0.000002695 -0.000005828 0.000002276 0.000004407 0.000000874 0.000002529 0.000001192 0.000001293 -0.000001587 0.000001542 -0.000000192 0.000008954 -0.000006133 0.000004189 -0.000002072 -0.000009274 0.000001474 0.000002721 -0.000000715 0.000007884 0.000011357 0.000005686 -0.000002512 -0.000002276 -0.000000891 0.000002805 -0.000000296 -0.000002093 0.000008321 0.000008462 -0.000004601 0.000010282 0.000000870 0.000007148 -0.000004483 -0.000002560 -0.000001631 -0.000006517 -0.000004400 -0.000000912 -0.000011294 -0.000001792 0.000001277 -0.000010791 0.000000401 0.000007018 -0.000011073 0.000002016 0.000008374 -0.000007491 -0.000001827 0.000003600 -0.000011132 -0.000003641 -0.000001810 -0.000005685 -0.000000227 0.000001597 -0.000001752 -0.000003098 -0.000002747 -0.000001704 0.000001548 0.000002753 -0.000001465 0.000006488 0.000005111 0.000004271 -0.000003727 -0.000005778 0.000004361 0.000003946 0.000001618 0.000008095 0.000000101 -0.000004914 0.000011060 -0.000001958 -0.000006086 0.000002637 0.000002786 -0.000001899 0.000013017 0.000004559 0.000005383 -0.000004054 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3168,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization diniconazole_Z CONF3 octanol EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3169,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; Optimization diniconazole_Z CONF3 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 39 5 12 15 18 33 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7605 1.7578 1.4448 0.9655 1.3592 1.4395 1.3424 1.3281 1.0261 1.3313 1.3373 1.5604 1.5374 1.5419 1.5382 1.5123 1.094 1.0932 1.0933 1.0947 1.0944 1.0951 1.0932 1.0934 1.0928 1.0921 1.3356 1.4722 1.0854 1.4015 1.4032 1.0781 1.3901 1.3883 1.0837 1.0788 1.3899 1.0816 1.3918 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 12 15 15 18 33 33 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.814 122.5339 105.7989 131.6626 107.2319 118.5714 133.5567 105.078 108.4547 107.4608 112.9404 108.9247 110.0815 108.8792 113.1795 105.1582 108.9173 116.2027 107.2444 105.7497 111.847 109.8134 111.4136 107.7728 107.9916 107.8469 111.3768 112.3129 109.7696 108.3864 107.976 106.8241 109.327 111.6621 112.4694 107.6137 106.8734 108.6709 116.0206 119.8482 124.1269 127.5565 115.7779 116.6649 121.2556 121.2836 117.4161 111.1299 121.9315 126.9385 119.8068 117.935 122.2448 121.6587 119.2288 119.1033 110.7549 122.6 126.6451 118.2263 120.6419 121.1315 118.8033 120.5351 120.6599 118.8613 119.4907 121.6478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 39 12 12 15 15 5 5 15 15 5 5 12 12 4 4 33 33 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 33 18 33 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -51.3911 -179.2438 67.7941 178.835 6.7806 -0.4719 -172.5264 -48.1413 132.5865 130.9661 -48.3061 -0.013 179.9018 -179.2309 0.684 0.8023 -179.1437 171.1588 -8.7872 0.4841 -179.4255 -0.7927 179.1505 -176.3621 -54.5092 63.4937 66.0316 -172.1155 -54.1126 -54.0655 67.7874 -174.2096 65.9953 -174.4007 -54.9809 -177.3371 -57.7331 61.6867 -58.0261 61.5778 -179.0023 55.2676 -66.5206 174.7967 -62.0326 176.1792 57.4964 177.9103 56.1221 -62.5607 171.5799 52.6107 -69.8707 -67.0394 173.9915 51.5101 52.2993 -66.6698 170.8488 57.9605 -122.8021 -68.0426 111.1949 173.1362 -7.6264 -5.0472 174.6387 175.7429 -4.5712 132.0476 -50.4469 -47.6358 129.8697 -3.1425 178.2162 179.259 0.6177 -178.0936 0.7944 -0.4958 178.3922 -178.951 0.8687 -0.2854 179.5343 0.0514 179.578 -178.8379 0.6886 179.9434 -0.1907 0.1246 179.9905 -179.8301 0.3048 0.644 -179.2211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00290 0.00367 0.00376 0.00600 0.00706 0.00797 0.00903 0.01235 0.01733 0.01797 0.01872 0.01953 0.02244 0.02309 0.02425 0.02482 0.02575 0.02781 0.02895 0.03051 0.03060 0.03141 0.04373 0.04467 0.04483 0.04550 0.04622 0.04671 0.04690 0.04856 0.05031 0.05198 0.05487 0.06183 0.06193 0.07339 0.08121 0.10373 0.10970 0.11512 0.11723 0.11826 0.11903 0.12009 0.12386 0.12603 0.12654 0.13198 0.13705 0.14300 0.14428 0.14625 0.15307 0.15341 0.15618 0.16226 0.16803 0.17485 0.18158 0.18530 0.18602 0.19432 0.19792 0.20535 0.22706 0.23996 0.25024 0.25146 0.25554 0.25645 0.26325 0.27081 0.27591 0.28778 0.30104 0.31674 0.32334 0.32917 0.33038 0.33115 0.33199 0.33256 0.33395 0.33816 0.33931 0.34052 0.34128 0.35301 0.35711 0.35945 0.36322 0.36484 0.36824 0.37313 0.37539 0.37911 0.40104 0.42042 0.42266 0.43332 0.45293 0.46429 0.46800 0.47900 0.49553 0.50533 0.52310 0.56455 0.58440 0.67240 Angle between quadratic step and forces= 70.28 degrees. 1 2 0.00010518 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.32695 3.32180 2.73027 1.82446 2.56853 2.72033 2.53672 2.50968 1.93904 2.51586 2.52709 2.94873 2.90532 2.91380 2.90679 2.85781 2.06735 2.06581 2.06612 2.06861 2.06806 2.06943 2.06588 2.06616 2.06511 2.06372 2.52397 2.78214 2.05107 2.64844 2.65174 2.03738 2.62684 2.62345 2.04789 2.03862 2.62657 2.04388 2.63014 2.04512 1.91662 2.13862 1.84654 2.29795 1.87155 2.06946 2.33100 1.83396 1.89289 1.87555 1.97118 1.90110 1.92128 1.90030 1.97535 1.83536 1.90097 2.02812 1.87177 1.84568 1.95210 1.91660 1.94453 1.88099 1.88481 1.88228 1.94389 1.96023 1.91584 1.89170 1.88454 1.86443 1.90812 1.94887 1.96296 1.87821 1.86529 1.89666 2.02494 2.09175 2.16642 2.22628 2.02071 2.03619 2.11631 2.11680 2.04930 1.93958 2.12811 2.21550 2.09102 2.05835 2.13357 2.12335 2.08094 2.07874 1.93304 2.13977 2.21037 2.06344 2.10560 2.11414 2.07351 2.10374 2.10591 2.07452 2.08551 2.12315 -0.89694 -3.12839 1.18323 3.12126 0.11834 -0.00824 -3.01115 -0.84022 2.31407 2.28579 -0.84310 -0.00023 3.13988 -3.12817 0.01194 0.01400 -3.12665 2.98728 -0.15336 0.00845 -3.13157 -0.01384 3.12677 -3.07810 -0.95137 1.10817 1.15247 -3.00398 -0.94444 -0.94362 1.18311 -3.04053 1.15184 -3.04387 -0.95960 -3.09512 -1.00763 1.07664 -1.01275 1.07474 -3.12418 0.96460 -1.16100 3.05078 -1.08267 3.07491 1.00350 3.10512 0.97952 -1.09189 2.99463 0.91823 -1.21947 -1.17006 3.03672 0.89902 0.91280 -1.16361 2.98187 1.01160 -2.14330 -1.18757 1.94072 3.02180 -0.13311 -0.08809 3.04802 3.06729 -0.07978 2.30467 -0.88046 -0.83140 2.26665 -0.05485 3.11046 3.12866 0.01078 -3.10832 0.01386 -0.00865 3.11353 -3.12328 0.01516 -0.00498 3.13346 0.00090 3.13423 -3.12131 0.01202 3.14060 -0.00333 0.00217 3.14143 -3.13863 0.00532 0.01124 -3.12800 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00005 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00065 -0.00064 -0.00065 0.00008 -0.00026 0.00009 -0.00024 0.00012 0.00014 0.00010 0.00012 -0.00002 -0.00009 -0.00000 -0.00008 -0.00014 -0.00001 0.00028 0.00041 -0.00006 0.00002 0.00012 -0.00002 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00006 -0.00001 -0.00004 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 0.00009 0.00009 0.00009 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00005 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00065 -0.00064 -0.00065 0.00008 -0.00026 0.00009 -0.00024 0.00012 0.00014 0.00010 0.00012 -0.00002 -0.00009 -0.00000 -0.00008 -0.00014 -0.00001 0.00028 0.00041 -0.00006 0.00002 0.00012 -0.00002 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00006 -0.00001 -0.00004 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 0.00009 0.00009 0.00009 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 3.32694 3.32178 2.73028 1.82446 2.56852 2.72033 2.53674 2.50968 1.93902 2.51585 2.52711 2.94871 2.90532 2.91379 2.90679 2.85782 2.06735 2.06582 2.06612 2.06861 2.06806 2.06943 2.06589 2.06617 2.06511 2.06373 2.52398 2.78214 2.05107 2.64845 2.65175 2.03738 2.62685 2.62345 2.04789 2.03862 2.62657 2.04389 2.63015 2.04512 1.91661 2.13864 1.84654 2.29793 1.87156 2.06951 2.33100 1.83395 1.89290 1.87553 1.97119 1.90111 1.92128 1.90029 1.97533 1.83536 1.90097 2.02813 1.87178 1.84569 1.95209 1.91661 1.94454 1.88099 1.88481 1.88228 1.94390 1.96019 1.91585 1.89171 1.88453 1.86445 1.90812 1.94887 1.96297 1.87822 1.86529 1.89666 2.02495 2.09175 2.16641 2.22630 2.02070 2.03617 2.11631 2.11681 2.04929 1.93958 2.12812 2.21548 2.09103 2.05835 2.13357 2.12335 2.08094 2.07873 1.93304 2.13978 2.21037 2.06346 2.10559 2.11414 2.07351 2.10373 2.10591 2.07453 2.08551 2.12314 -0.89759 -3.12904 1.18258 3.12134 0.11809 -0.00814 -3.01140 -0.84011 2.31421 2.28588 -0.84298 -0.00025 3.13979 -3.12817 0.01186 0.01387 -3.12665 2.98756 -0.15296 0.00839 -3.13155 -0.01371 3.12675 -3.07817 -0.95144 1.10811 1.15239 -3.00407 -0.94451 -0.94368 1.18305 -3.04058 1.15182 -3.04388 -0.95961 -3.09514 -1.00766 1.07662 -1.01278 1.07471 -3.12421 0.96457 -1.16103 3.05075 -1.08271 3.07488 1.00347 3.10509 0.97949 -1.09192 2.99458 0.91818 -1.21952 -1.17010 3.03668 0.89898 0.91277 -1.16364 2.98185 1.01156 -2.14336 -1.18758 1.94068 3.02176 -0.13316 -0.08815 3.04796 3.06725 -0.07982 2.30476 -0.88037 -0.83132 2.26674 -0.05484 3.11047 3.12866 0.01079 -3.10833 0.01385 -0.00866 3.11352 -3.12328 0.01516 -0.00498 3.13346 0.00089 3.13423 -3.12131 0.01203 3.14060 -0.00334 0.00217 3.14142 -3.13862 0.00533 0.01124 -3.12800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000958 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.194150e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 39 5 12 15 18 33 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7605 1.7578 1.4448 0.9655 1.3592 1.4395 1.3424 1.3281 1.0261 1.3313 1.3373 1.5604 1.5374 1.5419 1.5382 1.5123 1.094 1.0932 1.0933 1.0947 1.0944 1.0951 1.0932 1.0934 1.0928 1.0921 1.3356 1.4722 1.0854 1.4015 1.4032 1.0781 1.3901 1.3883 1.0837 1.0788 1.3899 1.0816 1.3918 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 4 18 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 12 15 15 18 33 33 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.814 122.5339 105.7989 131.6626 107.2319 118.5714 133.5567 105.078 108.4547 107.4608 112.9404 108.9247 110.0815 108.8792 113.1795 105.1582 108.9173 116.2027 107.2444 105.7497 111.847 109.8134 111.4136 107.7728 107.9916 107.8469 111.3768 112.3129 109.7696 108.3864 107.976 106.8241 109.327 111.6621 112.4694 107.6137 106.8734 108.6709 116.0206 119.8482 124.1269 127.5565 115.7779 116.6649 121.2556 121.2836 117.4161 111.1299 121.9315 126.9385 119.8068 117.935 122.2448 121.6587 119.2288 119.1033 110.7549 122.6 126.6451 118.2263 120.6419 121.1315 118.8033 120.5351 120.6599 118.8613 119.4907 121.6478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 12 12 15 15 5 5 15 15 5 5 12 12 4 4 33 33 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 5 5 12 12 12 12 15 15 15 15 18 18 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 33 18 33 8 13 8 13 6 34 6 34 6 36 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -51.3911 -179.2438 67.7941 178.835 6.7806 -0.4719 -172.5264 -48.1413 132.5865 130.9661 -48.3061 -0.013 179.9018 -179.2309 0.684 0.8023 -179.1437 171.1588 -8.7872 0.4841 -179.4255 -0.7927 179.1505 -176.3621 -54.5092 63.4937 66.0316 -172.1155 -54.1126 -54.0655 67.7874 -174.2096 65.9953 -174.4007 -54.9809 -177.3371 -57.7331 61.6867 -58.0261 61.5778 -179.0023 55.2676 -66.5206 174.7967 -62.0326 176.1792 57.4964 177.9103 56.1221 -62.5607 171.5799 52.6107 -69.8707 -67.0394 173.9915 51.5101 52.2993 -66.6698 170.8488 57.9605 -122.8021 -68.0426 111.1949 173.1362 -7.6264 -5.0472 174.6387 175.7429 -4.5712 132.0476 -50.4469 -47.6358 129.8697 -3.1425 178.2162 179.259 0.6177 -178.0936 0.7944 -0.4958 178.3922 -178.951 0.8687 -0.2854 179.5343 0.0514 179.578 -178.8379 0.6886 179.9434 -0.1907 0.1246 179.9905 -179.8301 0.3048 0.644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 85 85 1985.4062737577 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 -0.0504745794 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410428 0.000000 6.308740 8.973951 0.000000 4.878303 6.766768 2.839467 0.000000 6.209705 7.560242 2.672669 1.359206 0.000000 6.153090 6.783776 4.705361 2.205197 2.193353 0.000000 5.536397 9.343328 2.509394 3.209970 3.717514 4.884717 0.000000 5.074534 8.414049 1.444798 2.503869 3.018759 4.587990 1.560400 0.000000 4.579319 8.977804 3.820892 3.730385 4.632093 5.287302 1.537428 2.513437 0.000000 6.669405 10.728243 3.009557 4.616387 4.901776 6.301143 1.541915 2.501242 2.505767 0.000000 6.395842 9.640477 3.001314 3.117686 3.285485 4.148414 1.538209 2.583026 2.520669 2.505691 0.000000 4.129797 6.936918 2.348855 1.439539 2.454437 3.618499 2.608788 1.512288 3.006751 3.898572 3.223411 0.000000 3.053339 6.025093 3.435715 2.402091 3.534188 4.340273 3.606648 2.517401 3.553330 4.802897 4.426287 1.335629 0.000000 2.741660 4.553281 4.674058 2.952532 4.067914 4.304991 4.934378 3.916489 4.735714 6.226538 5.532836 2.519642 1.472246 0.000000 4.869126 6.256953 4.144574 1.342374 2.154745 1.331334 4.061458 3.689370 4.248034 5.564008 3.687297 2.538373 3.127615 3.173373 0.000000 1.760548 4.003374 5.906668 4.103648 5.320536 5.188137 5.751439 4.954039 5.192096 7.037318 6.404500 3.652013 2.504568 1.401496 4.027550 0.000000 4.029044 4.013149 4.986051 3.127093 3.884687 4.037148 5.753023 4.602381 5.819970 7.054412 6.124506 3.167419 2.506423 1.403243 3.251670 2.396739 0.000000 6.834045 7.555248 3.951026 2.163491 1.328066 1.337280 4.672721 4.232752 5.447050 5.913960 3.895330 3.541882 4.495400 4.721420 2.118262 5.842318 4.348817 0.000000 2.706430 2.716703 7.110483 5.087897 6.203244 5.749747 7.069118 6.259163 6.507027 8.396412 7.598921 4.877865 3.791435 2.444446 4.776510 1.390066 2.790178 6.522313 0.000000 4.538156 2.726880 6.351858 4.323781 5.004999 4.719703 7.067174 5.976861 7.021722 8.407781 7.358632 4.516831 3.786873 2.437483 4.130783 2.777928 1.388271 5.204593 2.428801 0.000000 3.997194 1.757822 7.276775 5.154207 6.046605 5.522985 7.621865 6.668731 7.297255 8.984644 7.998647 5.203933 4.267311 2.795469 4.797901 2.385737 2.392975 6.223891 1.389921 1.391811 0.000000 4.868425 8.571663 2.075847 3.382903 3.991225 5.547533 2.154945 1.093996 2.735308 2.638849 3.494972 2.093320 2.563125 4.028720 4.542422 4.942644 4.861539 5.240314 6.292268 6.223578 6.815961 0.000000 3.907771 8.089915 4.139967 3.237687 4.324768 4.587992 2.193080 2.818370 1.093181 3.476836 2.770726 2.730116 3.142188 4.077018 3.474072 4.427829 5.160670 4.980770 5.668642 6.262271 6.458141 3.192005 0.000000 5.324487 9.841163 4.653862 4.608439 5.420285 5.905230 2.167630 3.471156 1.093344 2.717083 2.768675 4.050198 4.624887 5.742793 4.976365 6.093048 6.830554 6.108324 7.363806 7.990136 8.204085 3.702177 1.766385 0.000000 4.182049 8.957883 4.103581 4.282167 5.260300 6.052724 2.188801 2.721791 1.094659 2.774124 3.485285 3.242620 3.451459 4.675879 4.903628 5.012868 5.884341 6.199600 6.368549 7.080526 7.267085 2.491596 1.769906 1.768412 0.000000 6.468372 10.766680 3.327263 5.096033 5.504250 6.983779 2.192094 2.707217 2.777473 1.094369 3.473878 4.107463 4.764999 6.225912 6.115214 6.962844 7.144375 6.624956 8.348465 8.499054 9.012485 2.378519 3.798065 3.091905 2.596856 0.000000 7.499682 11.207479 2.759771 4.838572 4.821977 6.442037 2.204291 2.815191 3.480675 1.095097 2.744064 4.272933 5.306047 6.721355 5.878539 7.679211 7.377673 5.837687 9.013066 8.750976 9.468073 3.066389 4.351852 3.719964 3.802888 1.775644 0.000000 7.175743 11.437842 4.025489 5.341564 5.650591 6.816693 2.170929 3.462365 2.715713 1.093219 2.757176 4.740369 5.627549 7.005226 6.123479 7.703469 7.893844 6.523903 9.052798 9.214700 9.714245 3.631489 3.721214 2.467731 3.084680 1.769526 1.757093 0.000000 7.034261 10.519118 3.961713 4.149556 4.312385 4.938311 2.162121 3.514845 2.807517 2.665929 1.093366 4.238150 5.367646 6.470522 4.551738 7.227208 7.134025 4.769829 8.420903 8.337709 8.899764 4.293248 3.181277 2.611308 3.805349 3.699666 2.952193 2.463101 0.000000 7.152481 9.994964 2.646659 3.250462 2.961721 4.172358 2.191189 2.797409 3.483077 2.818259 1.092807 3.520648 4.830989 5.927959 3.965408 6.961083 6.315724 3.581535 8.121775 7.565697 8.366153 3.768798 3.757929 3.796098 4.342326 3.808626 2.615177 3.209188 1.764310 0.000000 5.969249 8.879467 3.470321 2.580877 2.909923 3.243204 2.200625 2.942493 2.730794 3.475462 1.092075 3.041876 4.174532 5.050286 2.804452 5.857390 5.580429 3.261515 6.948953 6.711488 7.304612 3.921661 2.530665 3.045020 3.755532 4.345998 3.796644 3.719887 1.755345 1.775095 0.000000 2.890861 6.568163 3.714064 3.363822 4.432946 5.382875 3.715857 2.671681 3.507900 4.663093 4.837751 2.054952 1.085380 2.186272 4.149210 2.833271 3.331003 5.487736 4.171190 4.523149 4.839064 2.261385 3.322328 4.565446 3.076382 4.384457 5.252661 5.488954 5.693830 5.300969 4.770385 0.000000 6.688249 8.264258 1.952333 2.057748 1.026094 3.201481 3.587272 2.756485 4.753527 4.510780 3.302023 2.645557 3.794437 4.554335 3.113948 5.877095 4.410251 2.166715 6.844587 5.613842 6.709264 3.670880 4.674368 5.549249 5.302442 5.074114 4.247041 5.347410 4.331942 2.745777 3.264743 4.528198 0.000000 4.114649 5.765488 4.847705 2.120205 3.186162 2.158705 4.362512 4.109686 4.157840 5.903599 4.159551 2.874035 3.095359 2.911984 1.078136 3.410099 3.258541 3.170279 4.107273 3.977317 4.334151 4.815791 3.201054 4.841704 4.732867 6.369997 6.388400 6.383858 4.911313 4.662070 3.231099 4.040148 4.093509 0.000000 4.891766 4.863374 4.376140 2.798187 3.212455 3.762361 5.557887 4.298379 5.910958 6.786530 5.835280 2.993282 2.714995 2.151417 3.187357 3.382161 1.083698 3.752959 3.873703 2.136633 3.373473 4.656773 5.371805 6.936552 6.053147 6.935731 6.954196 7.685867 6.896488 5.844023 5.374876 3.585745 3.620070 3.540342 0.000000 7.905804 8.292808 4.523055 3.196209 2.114556 2.161993 5.443899 5.046338 6.350570 6.546357 4.520383 4.514830 5.502573 5.720403 3.169233 6.865338 5.212756 1.078791 7.480579 5.975355 7.066573 6.064682 5.956783 6.949796 7.136810 7.314563 6.318093 7.128677 5.305086 4.001567 3.990580 6.475411 2.624575 4.194144 4.511638 0.000000 2.835835 2.864103 8.042526 6.024678 7.191224 6.612299 7.788470 7.093034 7.054677 9.092733 8.350439 5.770067 4.656603 3.421703 5.632556 2.152819 3.871749 7.474381 1.081576 3.410849 2.157804 7.066724 6.197879 7.829130 6.856013 9.003950 9.786084 9.679797 9.099739 8.956333 7.686381 4.900309 7.850823 4.843303 4.955274 8.443026 0.000000 5.620329 2.872243 6.833361 4.863905 5.294489 4.974290 7.795039 6.655725 7.890092 9.120386 7.971466 5.231621 4.655682 3.416990 4.652648 3.860113 2.150624 5.349399 3.407972 1.082229 2.155124 6.964484 7.148548 8.860650 8.005984 9.257931 9.364208 9.956546 8.974846 8.058717 7.315046 5.429357 5.880511 4.658656 2.465280 5.961419 4.304030 0.000000 7.015314 9.920117 0.965462 3.732559 3.478803 5.501631 2.636436 1.991283 4.065420 2.610406 3.154103 3.210161 4.260321 5.569125 4.997511 6.756912 5.934032 4.684645 7.999236 7.304150 8.213719 2.389252 4.594792 4.756974 4.314825 2.920840 2.081216 3.614572 3.936898 2.690272 3.870133 4.382443 2.670198 5.690351 5.321146 5.142858 8.905011 7.782933 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:-1.5348,-2.9004,-.5443;-5.6279,.6065,-.0742;3.1537,.6273,1.7738;1.1148,1.1741,-.1253;1.7274,2.3194,.2752;.6261,2.7692,-1.5675;3.5992,-.8572,-.1998;2.6509,-.4677,.9766;2.9216,-1.9629,-1.0255;4.8961,-1.4178,.4176;3.9536,.3355,-1.1043;1.2439,-.0656,.5949;.1563,-.7895,.8724;-1.2488,-.4327,.6156;.4539,1.4875,-1.2509;-2.1286,-1.3365,.0047;-1.7717,.8053,1.0194;1.4259,3.2586,-.6141;-3.4677,-1.0349,-.2147;-3.105,1.1343,.816;-3.9376,.207,.1963;2.5448,-1.3508,1.6136;2.0183,-1.6023,-1.5246;3.6079,-2.3228,-1.7968;2.6439,-2.8164,-.3989;4.687,-2.2476,1.0997;5.4598,-.6547,.9647;5.5523,-1.7889,-.3741;4.7309,.0346,-1.8118;4.3404,1.1787,-.5268;3.1019,.6782,-1.6958;.3369,-1.7537,1.3369;2.3863,2.2747,1.0605;-.1267,.7586,-1.793;-1.1236,1.5161,1.5185;1.7978,4.2687,-.5415;-4.1221,-1.7493,-.6954;-3.4908,2.0918,1.1409;4.0616,.4439,2.0461; 0.4519790 0.1539832 0.1284245 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= 2.20D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.49D-07 NBFU= 582 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 -1742.45332067681 -1742.45332068 1 1.736626480340e+03 -8.045427623780e+03 2.580997099088e+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= 4.22D-14 1.00D-09 XBig12= 2.87D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.22D-14 1.00D-09 XBig12= 3.57D+01 1.07D+00. 117 vectors produced by pass 2 Test12= 4.22D-14 1.00D-09 XBig12= 3.05D-01 6.41D-02. 117 vectors produced by pass 3 Test12= 4.22D-14 1.00D-09 XBig12= 1.72D-03 5.13D-03. 117 vectors produced by pass 4 Test12= 4.22D-14 1.00D-09 XBig12= 5.43D-06 2.11D-04. 103 vectors produced by pass 5 Test12= 4.22D-14 1.00D-09 XBig12= 1.20D-08 1.04D-05. 41 vectors produced by pass 6 Test12= 4.22D-14 1.00D-09 XBig12= 1.98D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 4.22D-14 1.00D-09 XBig12= 2.55D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.84D-15 Solved reduced A of dimension 732 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.876 -1.773 314.594 19.285 8.745 226.313 387.111 -0.701 360.898 29.428 13.843 267.446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86695.300S 2024-12-24T01:19:24.000 -101.57866 -101.57426 -19.16027 -14.48107 -14.46475 -14.37074 -10.30592 -10.30500 -10.26986 -10.26940 -10.26580 -10.26107 -10.23007 -10.22967 -10.21506 -10.21351 -10.20876 -10.20449 -10.16760 -10.16673 -10.16617 -9.49332 -9.48879 -7.25787 -7.25339 -7.24823 -7.24774 -7.24369 -7.24322 -1.17457 -1.06088 -0.98447 -0.94537 -0.93206 -0.89696 -0.86003 -0.84632 -0.82529 -0.78231 -0.76954 -0.72525 -0.70967 -0.70666 -0.69875 -0.69498 -0.68252 -0.64932 -0.62530 -0.58931 -0.57864 -0.56093 -0.55725 -0.54234 -0.52444 -0.52085 -0.50515 -0.49632 -0.48668 -0.48196 -0.47776 -0.46094 -0.45687 -0.44647 -0.43956 -0.43301 -0.40988 -0.40539 -0.39943 -0.39363 -0.39003 -0.38543 -0.37866 -0.37761 -0.36701 -0.36365 -0.35665 -0.35028 -0.34321 -0.34264 -0.33908 -0.33563 -0.31724 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2.59677 2.59960 2.61433 2.63297 2.63673 2.64577 2.65858 2.67412 2.68943 2.69311 2.70099 2.71872 2.73085 2.73675 2.74006 2.76392 2.76579 2.76672 2.77944 2.79195 2.80020 2.80805 2.81967 2.82517 2.83627 2.84239 2.84830 2.85841 2.87593 2.88172 2.89286 2.90762 2.92062 2.92892 2.95485 2.97645 2.99577 3.00609 3.03227 3.05479 3.06786 3.08302 3.09437 3.11977 3.12666 3.13988 3.15364 3.15518 3.17707 3.21550 3.21827 3.25745 3.26790 3.29452 3.32985 3.34321 3.35595 3.40058 3.45453 3.50185 3.53883 3.57944 3.59020 3.63212 3.66087 3.71850 3.73588 3.77734 3.77999 3.78688 3.79667 3.81488 3.81957 3.83096 3.83504 3.85353 3.86800 3.90729 3.92642 3.96867 3.99643 4.05592 4.12271 4.14319 4.17046 4.25292 4.28774 4.29807 4.39215 4.45322 4.74156 4.80984 4.86054 5.11305 5.17639 5.42713 5.44610 5.64929 9.76259 9.79770 23.47726 23.70037 23.78800 23.80442 23.86137 23.88562 23.90189 23.93020 23.96441 23.98510 23.99560 23.99607 24.05424 24.13334 24.21266 25.82116 25.87952 26.09547 26.25423 26.57276 26.70069 35.46469 35.48260 35.65092 49.92535 215.75398 215.79599 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 0.456037 0.411318 -0.355287 0.383515 -0.216679 -0.107506 0.405942 -0.032265 -0.628843 -0.473992 -0.601366 -0.762633 -0.553819 0.767569 -0.108929 -0.214765 -0.587824 0.015049 -0.474437 -0.411863 0.391076 0.195697 0.157799 0.168739 0.164752 0.160736 0.149962 0.169437 0.173877 0.176643 0.162921 0.219025 0.421089 0.247917 0.188645 0.224414 0.203753 0.186687 0.327609 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 0.456037 0.411318 -0.027679 0.383515 0.204409 -0.107506 0.405942 0.163432 -0.137553 0.006142 -0.087925 -0.762633 -0.334793 0.767569 0.138988 -0.214765 -0.399179 0.239463 -0.270684 -0.225176 0.391076 1.00000 3.98133485e+00 1.95731179e+00 1.02814978e+00 3.67876494e+02 -1.77300993e+00 3.14594099e+02 1.92853571e+01 8.74531523e+00 2.26312873e+02 0.0005 0.0007 0.0018 8.2935 10.5951 24.8597 36.4619 39.6136 47.3403 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 36.1278 39.4100 46.6201 60.4022 69.2743 96.6858 113.1616 140.1227 172.3855 178.3829 207.7642 223.5812 233.1298 239.9024 262.1142 278.9287 290.1822 294.4624 308.6153 319.6577 349.4957 370.4215 394.9187 401.8583 409.7944 429.7604 443.3068 464.6093 494.3747 551.6164 574.4115 602.0522 616.2070 640.3531 661.3955 682.1492 688.4393 720.5299 729.8026 782.5512 788.4737 848.6344 861.6567 898.5943 903.6503 917.1517 935.2730 938.5674 948.5119 952.3437 964.5641 976.2718 999.4451 1005.5138 1022.0284 1054.1633 1059.7902 1067.4840 1111.3781 1117.8745 1158.8587 1177.4729 1186.9958 1216.0896 1237.8184 1241.0771 1245.4496 1264.0388 1274.0056 1279.4017 1301.3130 1315.4042 1348.4765 1368.4621 1380.8819 1402.8061 1404.5442 1409.5374 1412.5453 1431.8895 1448.3216 1476.7353 1479.9351 1484.8840 1499.1364 1503.6599 1510.7756 1520.3566 1526.8448 1547.0400 1585.6608 1621.6131 1720.7118 3017.1651 3021.5977 3036.4402 3051.8684 3078.8355 3084.3733 3090.9666 3092.0533 3096.0504 3110.1229 3173.4682 3188.2700 3212.7622 3216.4694 3274.7567 3278.6099 3406.7543 3810.6952 8.6629 5.8601 5.7434 3.5585 4.2290 4.4496 6.6527 5.9162 8.6728 5.9312 4.0365 6.9736 2.7716 1.4893 1.6492 1.3255 3.3383 1.3444 1.8704 1.9764 4.0693 4.7734 2.5393 8.0215 2.2360 3.8037 4.3838 3.7930 4.3125 3.2644 4.2296 4.0784 4.9574 2.3709 5.1844 3.5481 1.7690 4.0715 5.2992 4.9221 3.7445 1.5061 3.4654 1.3982 2.1725 1.4313 1.6653 1.4215 1.7601 1.5924 6.1338 1.2146 1.3290 3.6091 2.9226 1.5621 1.9148 3.5170 2.2255 2.9593 1.4621 1.9116 1.4930 2.0559 1.4730 2.6545 2.6197 3.4909 1.9871 1.5077 5.6349 1.5598 1.5225 1.4224 3.9608 4.1379 1.2314 1.3200 2.7322 1.2126 1.3245 1.0469 1.0481 1.0477 1.0586 2.3600 1.0665 1.0715 3.6158 2.7690 6.8734 6.0934 8.2201 1.0356 1.0362 1.0370 1.0855 1.1013 1.1017 1.1028 1.1022 1.1011 1.1010 1.0894 1.0904 1.0950 1.0939 1.1010 1.1063 1.0889 1.0661 0.0067 0.0054 0.0074 0.0076 0.0120 0.0245 0.0502 0.0684 0.1518 0.1112 0.1027 0.2054 0.0888 0.0505 0.0668 0.0608 0.1656 0.0687 0.1050 0.1190 0.2929 0.3859 0.2333 0.7632 0.2212 0.4139 0.5076 0.4824 0.6210 0.5852 0.8222 0.8710 1.1091 0.5728 1.3362 0.9728 0.4940 1.2454 1.6629 1.7759 1.3716 0.6391 1.5159 0.6652 1.0452 0.7094 0.8583 0.7378 0.9330 0.8509 3.3623 0.6821 0.7822 2.1499 1.7986 1.0228 1.2671 2.3613 1.6195 2.1788 1.1569 1.5615 1.2394 1.7913 1.3297 2.4089 2.3941 3.2863 1.9003 1.4540 5.6221 1.5902 1.6312 1.5694 4.4499 4.7976 1.4312 1.5452 3.2120 1.4648 1.6369 1.3451 1.3524 1.3610 1.4017 3.1438 1.4342 1.4592 4.9665 3.9045 10.1822 9.4406 14.3398 5.5546 5.5740 5.6332 5.9567 6.1506 6.1752 6.2076 6.2086 6.2187 6.2748 6.4641 6.5308 6.6595 6.6678 6.9565 7.0068 7.4457 9.1214 0.1220 0.6424 0.5162 0.5270 1.9997 6.7860 0.8278 2.5092 2.6142 0.1160 9.9059 1.7580 6.7991 6.9013 7.4691 18.9829 12.8715 70.9130 62.7909 29.6370 11.4318 5.8198 15.2551 8.8733 3.0553 10.9178 12.5837 13.9569 6.2774 0.5525 13.5393 21.3648 7.4273 147.2063 11.9479 11.3356 32.0308 35.9746 30.6132 89.6752 23.6103 42.1140 57.0725 24.8181 20.5547 31.4726 29.5252 7.5785 4.4311 5.5362 14.0484 0.2229 5.8405 68.9156 25.5182 4.5397 4.7624 96.2660 65.5522 93.7424 120.4510 96.8196 15.4466 6.9303 69.8119 0.6244 2.0296 2.2475 49.2785 8.2950 0.3363 3.6203 13.5765 31.7959 182.4379 40.7077 13.2625 29.9342 23.9763 1.0167 8.0221 2.0600 1.4948 4.1454 8.8976 130.8817 29.1676 12.8999 72.6973 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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 -1742.4533207 7.746E-9 5.762E-6 0.3125973 0.33287 -1742.1204507 -1742.1195065 -1742.1900068 9.3574247,4.6037661,-13.9611908,-7.7744747,2.1912846,0.6768471 C01 [X(C15H18Cl2N3O1)] -3.9909878 2.150095 -0.4339317 -0.2244612 -0.2705518 0.0096642 -0.2505872 -0.9569176 0.0557487 0.0079342 0.0797391 -0.0923963 -1.1680354 -0.1832445 -0.1555658 -0.202113 -0.1639447 -0.0192153 -0.2095224 -0.0319106 -0.1055095 -1.0241799 0.2150595 -0.1504288 0.1987003 -1.0714305 0.2082367 -0.2598829 0.275411 -0.8740496 -0.1891166 -0.2241947 -0.0979127 -0.2181902 -0.2632465 -0.4707692 0.080854 -0.5723354 -0.4067533 -0.2491817 -0.1103546 -0.4457303 0.0641998 0.0581149 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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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3168,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3169,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; 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_Z CONF3 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 1985.4062737577 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 -0.0504745794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410428 0.000000 6.308740 8.973951 0.000000 4.878303 6.766768 2.839467 0.000000 6.209705 7.560242 2.672669 1.359206 0.000000 6.153090 6.783776 4.705361 2.205197 2.193353 0.000000 5.536397 9.343328 2.509394 3.209970 3.717514 4.884717 0.000000 5.074534 8.414049 1.444798 2.503869 3.018759 4.587990 1.560400 0.000000 4.579319 8.977804 3.820892 3.730385 4.632093 5.287302 1.537428 2.513437 0.000000 6.669405 10.728243 3.009557 4.616387 4.901776 6.301143 1.541915 2.501242 2.505767 0.000000 6.395842 9.640477 3.001314 3.117686 3.285485 4.148414 1.538209 2.583026 2.520669 2.505691 0.000000 4.129797 6.936918 2.348855 1.439539 2.454437 3.618499 2.608788 1.512288 3.006751 3.898572 3.223411 0.000000 3.053339 6.025093 3.435715 2.402091 3.534188 4.340273 3.606648 2.517401 3.553330 4.802897 4.426287 1.335629 0.000000 2.741660 4.553281 4.674058 2.952532 4.067914 4.304991 4.934378 3.916489 4.735714 6.226538 5.532836 2.519642 1.472246 0.000000 4.869126 6.256953 4.144574 1.342374 2.154745 1.331334 4.061458 3.689370 4.248034 5.564008 3.687297 2.538373 3.127615 3.173373 0.000000 1.760548 4.003374 5.906668 4.103648 5.320536 5.188137 5.751439 4.954039 5.192096 7.037318 6.404500 3.652013 2.504568 1.401496 4.027550 0.000000 4.029044 4.013149 4.986051 3.127093 3.884687 4.037148 5.753023 4.602381 5.819970 7.054412 6.124506 3.167419 2.506423 1.403243 3.251670 2.396739 0.000000 6.834045 7.555248 3.951026 2.163491 1.328066 1.337280 4.672721 4.232752 5.447050 5.913960 3.895330 3.541882 4.495400 4.721420 2.118262 5.842318 4.348817 0.000000 2.706430 2.716703 7.110483 5.087897 6.203244 5.749747 7.069118 6.259163 6.507027 8.396412 7.598921 4.877865 3.791435 2.444446 4.776510 1.390066 2.790178 6.522313 0.000000 4.538156 2.726880 6.351858 4.323781 5.004999 4.719703 7.067174 5.976861 7.021722 8.407781 7.358632 4.516831 3.786873 2.437483 4.130783 2.777928 1.388271 5.204593 2.428801 0.000000 3.997194 1.757822 7.276775 5.154207 6.046605 5.522985 7.621865 6.668731 7.297255 8.984644 7.998647 5.203933 4.267311 2.795469 4.797901 2.385737 2.392975 6.223891 1.389921 1.391811 0.000000 4.868425 8.571663 2.075847 3.382903 3.991225 5.547533 2.154945 1.093996 2.735308 2.638849 3.494972 2.093320 2.563125 4.028720 4.542422 4.942644 4.861539 5.240314 6.292268 6.223578 6.815961 0.000000 3.907771 8.089915 4.139967 3.237687 4.324768 4.587992 2.193080 2.818370 1.093181 3.476836 2.770726 2.730116 3.142188 4.077018 3.474072 4.427829 5.160670 4.980770 5.668642 6.262271 6.458141 3.192005 0.000000 5.324487 9.841163 4.653862 4.608439 5.420285 5.905230 2.167630 3.471156 1.093344 2.717083 2.768675 4.050198 4.624887 5.742793 4.976365 6.093048 6.830554 6.108324 7.363806 7.990136 8.204085 3.702177 1.766385 0.000000 4.182049 8.957883 4.103581 4.282167 5.260300 6.052724 2.188801 2.721791 1.094659 2.774124 3.485285 3.242620 3.451459 4.675879 4.903628 5.012868 5.884341 6.199600 6.368549 7.080526 7.267085 2.491596 1.769906 1.768412 0.000000 6.468372 10.766680 3.327263 5.096033 5.504250 6.983779 2.192094 2.707217 2.777473 1.094369 3.473878 4.107463 4.764999 6.225912 6.115214 6.962844 7.144375 6.624956 8.348465 8.499054 9.012485 2.378519 3.798065 3.091905 2.596856 0.000000 7.499682 11.207479 2.759771 4.838572 4.821977 6.442037 2.204291 2.815191 3.480675 1.095097 2.744064 4.272933 5.306047 6.721355 5.878539 7.679211 7.377673 5.837687 9.013066 8.750976 9.468073 3.066389 4.351852 3.719964 3.802888 1.775644 0.000000 7.175743 11.437842 4.025489 5.341564 5.650591 6.816693 2.170929 3.462365 2.715713 1.093219 2.757176 4.740369 5.627549 7.005226 6.123479 7.703469 7.893844 6.523903 9.052798 9.214700 9.714245 3.631489 3.721214 2.467731 3.084680 1.769526 1.757093 0.000000 7.034261 10.519118 3.961713 4.149556 4.312385 4.938311 2.162121 3.514845 2.807517 2.665929 1.093366 4.238150 5.367646 6.470522 4.551738 7.227208 7.134025 4.769829 8.420903 8.337709 8.899764 4.293248 3.181277 2.611308 3.805349 3.699666 2.952193 2.463101 0.000000 7.152481 9.994964 2.646659 3.250462 2.961721 4.172358 2.191189 2.797409 3.483077 2.818259 1.092807 3.520648 4.830989 5.927959 3.965408 6.961083 6.315724 3.581535 8.121775 7.565697 8.366153 3.768798 3.757929 3.796098 4.342326 3.808626 2.615177 3.209188 1.764310 0.000000 5.969249 8.879467 3.470321 2.580877 2.909923 3.243204 2.200625 2.942493 2.730794 3.475462 1.092075 3.041876 4.174532 5.050286 2.804452 5.857390 5.580429 3.261515 6.948953 6.711488 7.304612 3.921661 2.530665 3.045020 3.755532 4.345998 3.796644 3.719887 1.755345 1.775095 0.000000 2.890861 6.568163 3.714064 3.363822 4.432946 5.382875 3.715857 2.671681 3.507900 4.663093 4.837751 2.054952 1.085380 2.186272 4.149210 2.833271 3.331003 5.487736 4.171190 4.523149 4.839064 2.261385 3.322328 4.565446 3.076382 4.384457 5.252661 5.488954 5.693830 5.300969 4.770385 0.000000 6.688249 8.264258 1.952333 2.057748 1.026094 3.201481 3.587272 2.756485 4.753527 4.510780 3.302023 2.645557 3.794437 4.554335 3.113948 5.877095 4.410251 2.166715 6.844587 5.613842 6.709264 3.670880 4.674368 5.549249 5.302442 5.074114 4.247041 5.347410 4.331942 2.745777 3.264743 4.528198 0.000000 4.114649 5.765488 4.847705 2.120205 3.186162 2.158705 4.362512 4.109686 4.157840 5.903599 4.159551 2.874035 3.095359 2.911984 1.078136 3.410099 3.258541 3.170279 4.107273 3.977317 4.334151 4.815791 3.201054 4.841704 4.732867 6.369997 6.388400 6.383858 4.911313 4.662070 3.231099 4.040148 4.093509 0.000000 4.891766 4.863374 4.376140 2.798187 3.212455 3.762361 5.557887 4.298379 5.910958 6.786530 5.835280 2.993282 2.714995 2.151417 3.187357 3.382161 1.083698 3.752959 3.873703 2.136633 3.373473 4.656773 5.371805 6.936552 6.053147 6.935731 6.954196 7.685867 6.896488 5.844023 5.374876 3.585745 3.620070 3.540342 0.000000 7.905804 8.292808 4.523055 3.196209 2.114556 2.161993 5.443899 5.046338 6.350570 6.546357 4.520383 4.514830 5.502573 5.720403 3.169233 6.865338 5.212756 1.078791 7.480579 5.975355 7.066573 6.064682 5.956783 6.949796 7.136810 7.314563 6.318093 7.128677 5.305086 4.001567 3.990580 6.475411 2.624575 4.194144 4.511638 0.000000 2.835835 2.864103 8.042526 6.024678 7.191224 6.612299 7.788470 7.093034 7.054677 9.092733 8.350439 5.770067 4.656603 3.421703 5.632556 2.152819 3.871749 7.474381 1.081576 3.410849 2.157804 7.066724 6.197879 7.829130 6.856013 9.003950 9.786084 9.679797 9.099739 8.956333 7.686381 4.900309 7.850823 4.843303 4.955274 8.443026 0.000000 5.620329 2.872243 6.833361 4.863905 5.294489 4.974290 7.795039 6.655725 7.890092 9.120386 7.971466 5.231621 4.655682 3.416990 4.652648 3.860113 2.150624 5.349399 3.407972 1.082229 2.155124 6.964484 7.148548 8.860650 8.005984 9.257931 9.364208 9.956546 8.974846 8.058717 7.315046 5.429357 5.880511 4.658656 2.465280 5.961419 4.304030 0.000000 7.015314 9.920117 0.965462 3.732559 3.478803 5.501631 2.636436 1.991283 4.065420 2.610406 3.154103 3.210161 4.260321 5.569125 4.997511 6.756912 5.934032 4.684645 7.999236 7.304150 8.213719 2.389252 4.594792 4.756974 4.314825 2.920840 2.081216 3.614572 3.936898 2.690272 3.870133 4.382443 2.670198 5.690351 5.321146 5.142858 8.905011 7.782933 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:-1.5348,-2.9004,-.5443;-5.6279,.6065,-.0742;3.1537,.6273,1.7738;1.1148,1.1741,-.1253;1.7274,2.3194,.2752;.6261,2.7692,-1.5675;3.5992,-.8572,-.1998;2.6509,-.4677,.9766;2.9216,-1.9629,-1.0255;4.8961,-1.4178,.4176;3.9536,.3355,-1.1043;1.2439,-.0656,.5949;.1563,-.7895,.8724;-1.2488,-.4327,.6156;.4539,1.4875,-1.2509;-2.1286,-1.3365,.0047;-1.7717,.8053,1.0194;1.4259,3.2586,-.6141;-3.4677,-1.0349,-.2147;-3.105,1.1343,.816;-3.9376,.207,.1963;2.5448,-1.3508,1.6136;2.0183,-1.6023,-1.5246;3.6079,-2.3228,-1.7968;2.6439,-2.8164,-.3989;4.687,-2.2476,1.0997;5.4598,-.6547,.9647;5.5523,-1.7889,-.3741;4.7309,.0346,-1.8118;4.3404,1.1787,-.5268;3.1019,.6782,-1.6958;.3369,-1.7537,1.3369;2.3863,2.2747,1.0605;-.1267,.7586,-1.793;-1.1236,1.5161,1.5185;1.7978,4.2687,-.5415;-4.1221,-1.7493,-.6954;-3.4908,2.0918,1.1409;4.0616,.4439,2.0461; 0.4519790 0.1539832 0.1284245 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= 2.20D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.49D-07 NBFU= 582 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 -1742.45332067676 -1742.45332067682 -0.000000000065 -1742.45332067682 0.000000000001 -1742.45332068 3 1.736626481073e+03 -8.045427624012e+03 2.580997098587e+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. PT1645.300S 2024-12-24T01:22:52.000 -101.57866 -101.57426 -19.16027 -14.48107 -14.46475 -14.37074 -10.30592 -10.30500 -10.26986 -10.26940 -10.26580 -10.26107 -10.23007 -10.22967 -10.21506 -10.21351 -10.20876 -10.20449 -10.16760 -10.16673 -10.16617 -9.49332 -9.48879 -7.25787 -7.25339 -7.24823 -7.24774 -7.24369 -7.24322 -1.17457 -1.06088 -0.98447 -0.94537 -0.93206 -0.89696 -0.86003 -0.84632 -0.82529 -0.78231 -0.76954 -0.72525 -0.70967 -0.70666 -0.69875 -0.69498 -0.68252 -0.64932 -0.62530 -0.58931 -0.57864 -0.56093 -0.55725 -0.54234 -0.52444 -0.52085 -0.50515 -0.49632 -0.48668 -0.48196 -0.47776 -0.46094 -0.45687 -0.44647 -0.43956 -0.43301 -0.40988 -0.40539 -0.39943 -0.39363 -0.39003 -0.38543 -0.37866 -0.37761 -0.36701 -0.36365 -0.35665 -0.35028 -0.34321 -0.34264 -0.33908 -0.33563 -0.31724 -0.30594 -0.28288 -0.26534 -0.09515 -0.06418 -0.05100 -0.02847 -0.02100 -0.01430 -0.01275 -0.00020 0.00482 0.01041 0.01355 0.01979 0.02292 0.02757 0.02951 0.03402 0.04032 0.04382 0.04758 0.04955 0.05129 0.05599 0.06114 0.06703 0.06844 0.07213 0.07591 0.07777 0.08611 0.08750 0.09165 0.09368 0.09734 0.09902 0.10023 0.10274 0.10584 0.10951 0.11253 0.11904 0.12236 0.12296 0.12555 0.12901 0.13521 0.13635 0.13837 0.14318 0.14451 0.14936 0.15169 0.15289 0.15763 0.16344 0.16457 0.16911 0.17119 0.17417 0.17718 0.18079 0.18215 0.18344 0.18781 0.18922 0.19185 0.19490 0.19784 0.19982 0.20569 0.20847 0.21117 0.21263 0.21471 0.21617 0.22065 0.22230 0.22464 0.23017 0.23185 0.23802 0.23882 0.24143 0.24294 0.24674 0.24961 0.25448 0.25568 0.25854 0.26063 0.26306 0.26400 0.26867 0.27396 0.27620 0.27981 0.28288 0.28648 0.28888 0.29103 0.29518 0.29965 0.30283 0.30429 0.30961 0.31504 0.32256 0.32655 0.33035 0.33636 0.33920 0.34416 0.35215 0.35563 0.36019 0.36937 0.37391 0.38007 0.39735 0.40208 0.41366 0.42006 0.42444 0.42618 0.43465 0.44161 0.44646 0.44896 0.45300 0.46327 0.47309 0.47794 0.48371 0.48736 0.49976 0.50802 0.51497 0.52178 0.52902 0.53609 0.54050 0.54832 0.55695 0.55946 0.56467 0.57317 0.57636 0.57725 0.58415 0.59237 0.60032 0.60294 0.60921 0.61098 0.61434 0.62565 0.62930 0.63456 0.63861 0.64457 0.65148 0.65955 0.66303 0.66805 0.67171 0.67704 0.67732 0.68533 0.69486 0.69692 0.69794 0.70334 0.70882 0.71303 0.71733 0.72577 0.72903 0.73295 0.73695 0.74680 0.75435 0.76060 0.76803 0.77207 0.78108 0.79243 0.79370 0.80692 0.81934 0.82230 0.83599 0.83997 0.84228 0.84445 0.85066 0.85406 0.85911 0.86207 0.87308 0.87533 0.88715 0.89202 0.90047 0.90401 0.90836 0.91863 0.92793 0.92876 0.93319 0.94277 0.94575 0.95609 0.96447 0.96861 0.97821 0.98481 0.99410 1.00531 1.01350 1.01802 1.01968 1.04599 1.04818 1.05905 1.06317 1.06962 1.08856 1.09634 1.12190 1.13041 1.13387 1.14257 1.15094 1.17170 1.17308 1.18498 1.19399 1.21243 1.21850 1.22128 1.23370 1.24660 1.24781 1.25673 1.28313 1.29602 1.29891 1.31025 1.32057 1.33075 1.33689 1.36869 1.39521 1.40318 1.42014 1.43261 1.44379 1.45311 1.46036 1.47908 1.49015 1.49106 1.49608 1.51085 1.52240 1.52734 1.53006 1.54107 1.55020 1.55141 1.55908 1.56609 1.57228 1.58157 1.58640 1.58957 1.60379 1.60840 1.62362 1.63090 1.64359 1.65782 1.66564 1.67265 1.67492 1.68751 1.68968 1.69162 1.70044 1.70919 1.71589 1.73074 1.74394 1.74769 1.75279 1.75667 1.77738 1.78475 1.80076 1.80162 1.81100 1.81855 1.82318 1.84155 1.85322 1.85556 1.86665 1.87067 1.89472 1.90066 1.90561 1.91621 1.93645 1.94107 1.94909 1.96859 1.98553 1.99920 2.00464 2.00905 2.01280 2.04136 2.04495 2.04851 2.05361 2.05619 2.08513 2.10095 2.10498 2.11814 2.11977 2.12906 2.15712 2.16341 2.19940 2.21819 2.23383 2.23633 2.24636 2.26370 2.26508 2.27275 2.28386 2.29480 2.29906 2.31798 2.33753 2.34869 2.36333 2.36719 2.39051 2.40734 2.42214 2.42536 2.43240 2.45060 2.45825 2.46597 2.49484 2.51324 2.51643 2.51989 2.52586 2.52684 2.54060 2.54929 2.55114 2.55862 2.56374 2.57657 2.58019 2.59677 2.59960 2.61433 2.63297 2.63673 2.64577 2.65858 2.67412 2.68943 2.69311 2.70099 2.71872 2.73085 2.73675 2.74006 2.76392 2.76579 2.76672 2.77944 2.79195 2.80020 2.80805 2.81967 2.82517 2.83627 2.84239 2.84830 2.85841 2.87593 2.88172 2.89286 2.90762 2.92062 2.92892 2.95485 2.97645 2.99577 3.00609 3.03227 3.05479 3.06786 3.08302 3.09437 3.11977 3.12666 3.13988 3.15364 3.15518 3.17707 3.21550 3.21827 3.25745 3.26790 3.29452 3.32985 3.34321 3.35595 3.40058 3.45453 3.50185 3.53883 3.57944 3.59020 3.63212 3.66087 3.71850 3.73588 3.77734 3.77999 3.78688 3.79667 3.81488 3.81957 3.83096 3.83504 3.85353 3.86800 3.90729 3.92642 3.96867 3.99643 4.05592 4.12271 4.14319 4.17046 4.25292 4.28774 4.29807 4.39215 4.45322 4.74156 4.80984 4.86054 5.11305 5.17639 5.42713 5.44610 5.64929 9.76259 9.79770 23.47726 23.70037 23.78800 23.80442 23.86137 23.88562 23.90189 23.93020 23.96441 23.98510 23.99560 23.99607 24.05424 24.13334 24.21266 25.82116 25.87952 26.09547 26.25423 26.57276 26.70069 35.46469 35.48260 35.65092 49.92535 215.75398 215.79599 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 0.456037 0.411318 -0.355288 0.383515 -0.216679 -0.107506 0.405942 -0.032265 -0.628843 -0.473992 -0.601366 -0.762633 -0.553818 0.767569 -0.108929 -0.214765 -0.587824 0.015049 -0.474437 -0.411863 0.391076 0.195697 0.157799 0.168739 0.164752 0.160736 0.149962 0.169437 0.173877 0.176643 0.162921 0.219025 0.421089 0.247917 0.188645 0.224414 0.203753 0.186687 0.327609 1.00000 10.1195 4.9750 2.6133 11.5752 -105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341 12.4605 4.9835 -17.4440 9.2606 6.0055 5.4341 167.3051 87.9905 10.1354 54.9825 10.7631 26.5111 18.2699 -10.6117 26.6800 -6.5657 -7481.5803 -1987.0282 -787.7316 93.8667 191.8730 195.0270 60.9255 62.4360 41.1496 -1538.6857 -1366.6387 -542.1028 58.0169 11.4310 -5.4731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction diniconazole_Z CONF3 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4533207 RMSD=4.057e-10 Dipole=-3.9909885,2.1500938,-0.4339323 Quadrupole=9.3574182,4.6037701,-13.9611883,-7.7744788,2.191284,0.6768486 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4294840135 -2.938233463 -0.2367003044 0 5.5263627274 0.5772134841 0.1237846433 0 -3.2844805251 1.0562369017 -1.5106503108 0 -1.2125856366 1.1080574831 0.4302619632 0 -1.8277746089 2.3168499836 0.3419207947 0 -0.6945407047 2.2881917381 2.2196211789 0 -3.7024287833 -0.8783812265 0.0319542345 0 -2.7723366835 -0.2040520763 -1.0240085452 0 -3.0150850435 -2.156080157 0.5406079944 0 -5.0113421095 -1.2661578908 -0.6848977082 0 -4.0376231768 0.0473192666 1.2138219361 0 -1.3578401105 0.0899985891 -0.5770763531 0 -0.277503838 -0.5396273241 -1.0464905378 0 1.13285812 -0.2579992566 -0.7317303668 0 -0.5320677844 1.1279877881 1.58718269 0 2.0194886474 -1.2859964399 -0.3834520414 0 1.6533525933 1.042212988 -0.8190464289 0 -1.5083485722 3.0016130634 1.4340865258 0 3.3630609888 -1.0482873803 -0.1177635348 0 2.9909689667 1.3104024436 -0.5618423975 0 3.8304416969 0.2574292822 -0.2101734456 0 -2.6799219912 -0.897781086 -1.8648569596 0 -2.1024006164 -1.9322475102 1.0991343719 0 -3.6897862519 -2.6994122718 1.2076692183 0 -2.7507090898 -2.8236870903 -0.2856393599 0 -4.8163850698 -1.8970223244 -1.5576201036 0 -5.5813380226 -0.3902644468 -1.0122399883 0 -5.6555578033 -1.8255406352 -0.001374091 0 -4.8042307307 -0.4228834709 1.8356514423 0 -4.4310420216 1.0086546394 0.8742893605 0 -3.1751562747 0.2304498534 1.8582147088 0 -0.469133996 -1.3556752536 -1.7359786019 0 -2.4996786535 2.4711529063 -0.4180823616 0 0.0549050533 0.286344265 1.9180537806 0 0.9995423454 1.8553861562 -1.111763323 0 -1.8778500675 3.9970456239 1.6248015944 0 4.0228950046 -1.8603314168 0.1561163148 0 3.37463248 2.3192235174 -0.6412219085 0 -4.1974004247 0.94672781 -1.805102095 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3169,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; 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_Z CONF3 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 1985.4062737577 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 -0.0504745794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410428 0.000000 6.308740 8.973951 0.000000 4.878303 6.766768 2.839467 0.000000 6.209705 7.560242 2.672669 1.359206 0.000000 6.153090 6.783776 4.705361 2.205197 2.193353 0.000000 5.536397 9.343328 2.509394 3.209970 3.717514 4.884717 0.000000 5.074534 8.414049 1.444798 2.503869 3.018759 4.587990 1.560400 0.000000 4.579319 8.977804 3.820892 3.730385 4.632093 5.287302 1.537428 2.513437 0.000000 6.669405 10.728243 3.009557 4.616387 4.901776 6.301143 1.541915 2.501242 2.505767 0.000000 6.395842 9.640477 3.001314 3.117686 3.285485 4.148414 1.538209 2.583026 2.520669 2.505691 0.000000 4.129797 6.936918 2.348855 1.439539 2.454437 3.618499 2.608788 1.512288 3.006751 3.898572 3.223411 0.000000 3.053339 6.025093 3.435715 2.402091 3.534188 4.340273 3.606648 2.517401 3.553330 4.802897 4.426287 1.335629 0.000000 2.741660 4.553281 4.674058 2.952532 4.067914 4.304991 4.934378 3.916489 4.735714 6.226538 5.532836 2.519642 1.472246 0.000000 4.869126 6.256953 4.144574 1.342374 2.154745 1.331334 4.061458 3.689370 4.248034 5.564008 3.687297 2.538373 3.127615 3.173373 0.000000 1.760548 4.003374 5.906668 4.103648 5.320536 5.188137 5.751439 4.954039 5.192096 7.037318 6.404500 3.652013 2.504568 1.401496 4.027550 0.000000 4.029044 4.013149 4.986051 3.127093 3.884687 4.037148 5.753023 4.602381 5.819970 7.054412 6.124506 3.167419 2.506423 1.403243 3.251670 2.396739 0.000000 6.834045 7.555248 3.951026 2.163491 1.328066 1.337280 4.672721 4.232752 5.447050 5.913960 3.895330 3.541882 4.495400 4.721420 2.118262 5.842318 4.348817 0.000000 2.706430 2.716703 7.110483 5.087897 6.203244 5.749747 7.069118 6.259163 6.507027 8.396412 7.598921 4.877865 3.791435 2.444446 4.776510 1.390066 2.790178 6.522313 0.000000 4.538156 2.726880 6.351858 4.323781 5.004999 4.719703 7.067174 5.976861 7.021722 8.407781 7.358632 4.516831 3.786873 2.437483 4.130783 2.777928 1.388271 5.204593 2.428801 0.000000 3.997194 1.757822 7.276775 5.154207 6.046605 5.522985 7.621865 6.668731 7.297255 8.984644 7.998647 5.203933 4.267311 2.795469 4.797901 2.385737 2.392975 6.223891 1.389921 1.391811 0.000000 4.868425 8.571663 2.075847 3.382903 3.991225 5.547533 2.154945 1.093996 2.735308 2.638849 3.494972 2.093320 2.563125 4.028720 4.542422 4.942644 4.861539 5.240314 6.292268 6.223578 6.815961 0.000000 3.907771 8.089915 4.139967 3.237687 4.324768 4.587992 2.193080 2.818370 1.093181 3.476836 2.770726 2.730116 3.142188 4.077018 3.474072 4.427829 5.160670 4.980770 5.668642 6.262271 6.458141 3.192005 0.000000 5.324487 9.841163 4.653862 4.608439 5.420285 5.905230 2.167630 3.471156 1.093344 2.717083 2.768675 4.050198 4.624887 5.742793 4.976365 6.093048 6.830554 6.108324 7.363806 7.990136 8.204085 3.702177 1.766385 0.000000 4.182049 8.957883 4.103581 4.282167 5.260300 6.052724 2.188801 2.721791 1.094659 2.774124 3.485285 3.242620 3.451459 4.675879 4.903628 5.012868 5.884341 6.199600 6.368549 7.080526 7.267085 2.491596 1.769906 1.768412 0.000000 6.468372 10.766680 3.327263 5.096033 5.504250 6.983779 2.192094 2.707217 2.777473 1.094369 3.473878 4.107463 4.764999 6.225912 6.115214 6.962844 7.144375 6.624956 8.348465 8.499054 9.012485 2.378519 3.798065 3.091905 2.596856 0.000000 7.499682 11.207479 2.759771 4.838572 4.821977 6.442037 2.204291 2.815191 3.480675 1.095097 2.744064 4.272933 5.306047 6.721355 5.878539 7.679211 7.377673 5.837687 9.013066 8.750976 9.468073 3.066389 4.351852 3.719964 3.802888 1.775644 0.000000 7.175743 11.437842 4.025489 5.341564 5.650591 6.816693 2.170929 3.462365 2.715713 1.093219 2.757176 4.740369 5.627549 7.005226 6.123479 7.703469 7.893844 6.523903 9.052798 9.214700 9.714245 3.631489 3.721214 2.467731 3.084680 1.769526 1.757093 0.000000 7.034261 10.519118 3.961713 4.149556 4.312385 4.938311 2.162121 3.514845 2.807517 2.665929 1.093366 4.238150 5.367646 6.470522 4.551738 7.227208 7.134025 4.769829 8.420903 8.337709 8.899764 4.293248 3.181277 2.611308 3.805349 3.699666 2.952193 2.463101 0.000000 7.152481 9.994964 2.646659 3.250462 2.961721 4.172358 2.191189 2.797409 3.483077 2.818259 1.092807 3.520648 4.830989 5.927959 3.965408 6.961083 6.315724 3.581535 8.121775 7.565697 8.366153 3.768798 3.757929 3.796098 4.342326 3.808626 2.615177 3.209188 1.764310 0.000000 5.969249 8.879467 3.470321 2.580877 2.909923 3.243204 2.200625 2.942493 2.730794 3.475462 1.092075 3.041876 4.174532 5.050286 2.804452 5.857390 5.580429 3.261515 6.948953 6.711488 7.304612 3.921661 2.530665 3.045020 3.755532 4.345998 3.796644 3.719887 1.755345 1.775095 0.000000 2.890861 6.568163 3.714064 3.363822 4.432946 5.382875 3.715857 2.671681 3.507900 4.663093 4.837751 2.054952 1.085380 2.186272 4.149210 2.833271 3.331003 5.487736 4.171190 4.523149 4.839064 2.261385 3.322328 4.565446 3.076382 4.384457 5.252661 5.488954 5.693830 5.300969 4.770385 0.000000 6.688249 8.264258 1.952333 2.057748 1.026094 3.201481 3.587272 2.756485 4.753527 4.510780 3.302023 2.645557 3.794437 4.554335 3.113948 5.877095 4.410251 2.166715 6.844587 5.613842 6.709264 3.670880 4.674368 5.549249 5.302442 5.074114 4.247041 5.347410 4.331942 2.745777 3.264743 4.528198 0.000000 4.114649 5.765488 4.847705 2.120205 3.186162 2.158705 4.362512 4.109686 4.157840 5.903599 4.159551 2.874035 3.095359 2.911984 1.078136 3.410099 3.258541 3.170279 4.107273 3.977317 4.334151 4.815791 3.201054 4.841704 4.732867 6.369997 6.388400 6.383858 4.911313 4.662070 3.231099 4.040148 4.093509 0.000000 4.891766 4.863374 4.376140 2.798187 3.212455 3.762361 5.557887 4.298379 5.910958 6.786530 5.835280 2.993282 2.714995 2.151417 3.187357 3.382161 1.083698 3.752959 3.873703 2.136633 3.373473 4.656773 5.371805 6.936552 6.053147 6.935731 6.954196 7.685867 6.896488 5.844023 5.374876 3.585745 3.620070 3.540342 0.000000 7.905804 8.292808 4.523055 3.196209 2.114556 2.161993 5.443899 5.046338 6.350570 6.546357 4.520383 4.514830 5.502573 5.720403 3.169233 6.865338 5.212756 1.078791 7.480579 5.975355 7.066573 6.064682 5.956783 6.949796 7.136810 7.314563 6.318093 7.128677 5.305086 4.001567 3.990580 6.475411 2.624575 4.194144 4.511638 0.000000 2.835835 2.864103 8.042526 6.024678 7.191224 6.612299 7.788470 7.093034 7.054677 9.092733 8.350439 5.770067 4.656603 3.421703 5.632556 2.152819 3.871749 7.474381 1.081576 3.410849 2.157804 7.066724 6.197879 7.829130 6.856013 9.003950 9.786084 9.679797 9.099739 8.956333 7.686381 4.900309 7.850823 4.843303 4.955274 8.443026 0.000000 5.620329 2.872243 6.833361 4.863905 5.294489 4.974290 7.795039 6.655725 7.890092 9.120386 7.971466 5.231621 4.655682 3.416990 4.652648 3.860113 2.150624 5.349399 3.407972 1.082229 2.155124 6.964484 7.148548 8.860650 8.005984 9.257931 9.364208 9.956546 8.974846 8.058717 7.315046 5.429357 5.880511 4.658656 2.465280 5.961419 4.304030 0.000000 7.015314 9.920117 0.965462 3.732559 3.478803 5.501631 2.636436 1.991283 4.065420 2.610406 3.154103 3.210161 4.260321 5.569125 4.997511 6.756912 5.934032 4.684645 7.999236 7.304150 8.213719 2.389252 4.594792 4.756974 4.314825 2.920840 2.081216 3.614572 3.936898 2.690272 3.870133 4.382443 2.670198 5.690351 5.321146 5.142858 8.905011 7.782933 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:-1.5348,-2.9004,-.5443;-5.6279,.6065,-.0742;3.1537,.6273,1.7738;1.1148,1.1741,-.1253;1.7274,2.3194,.2752;.6261,2.7692,-1.5675;3.5992,-.8572,-.1998;2.6509,-.4677,.9766;2.9216,-1.9629,-1.0255;4.8961,-1.4178,.4176;3.9536,.3355,-1.1043;1.2439,-.0656,.5949;.1563,-.7895,.8724;-1.2488,-.4327,.6156;.4539,1.4875,-1.2509;-2.1286,-1.3365,.0047;-1.7717,.8053,1.0194;1.4259,3.2586,-.6141;-3.4677,-1.0349,-.2147;-3.105,1.1343,.816;-3.9376,.207,.1963;2.5448,-1.3508,1.6136;2.0183,-1.6023,-1.5246;3.6079,-2.3228,-1.7968;2.6439,-2.8164,-.3989;4.687,-2.2476,1.0997;5.4598,-.6547,.9647;5.5523,-1.7889,-.3741;4.7309,.0346,-1.8118;4.3404,1.1787,-.5268;3.1019,.6782,-1.6958;.3369,-1.7537,1.3369;2.3863,2.2747,1.0605;-.1267,.7586,-1.793;-1.1236,1.5161,1.5185;1.7978,4.2687,-.5415;-4.1221,-1.7493,-.6954;-3.4908,2.0918,1.1409;4.0616,.4439,2.0461; 0.4519790 0.1539832 0.1284245 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= 2.20D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.49D-07 NBFU= 582 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 -1742.45332067676 -1742.45332067671 0.000000000045 -1742.45332067674 -0.000000000030 -1742.45332068 3 1.736626481073e+03 -8.045427624012e+03 2.580997098587e+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 3.9632 312.84 0.1769 0.000 85 86 0.70103 -1742.30767746 2 Singlet-A 4.3928 282.24 0.0093 0.000 84 86 0.67948 85 88 0.16799 3 Singlet-A 4.8873 253.69 0.1666 0.000 84 86 0.14061 84 87 0.24869 85 87 0.53669 85 88 -0.31957 4 Singlet-A 4.9805 248.94 0.1456 0.000 83 86 0.27779 84 87 -0.29698 85 87 0.41287 85 88 0.36019 5 Singlet-A 5.0139 247.28 0.0614 0.000 82 86 -0.17891 83 86 0.61158 84 87 0.17827 85 87 -0.12219 85 88 -0.18640 6 Singlet-A 5.3647 231.11 0.0992 0.000 82 86 0.65430 83 86 0.15748 85 89 -0.10688 7 Singlet-A 5.5556 223.17 0.1866 0.000 84 87 0.52205 84 89 -0.13281 85 88 0.39398 8 Singlet-A 5.6740 218.51 0.0007 0.000 84 88 -0.14690 85 89 -0.44197 85 90 0.49218 85 91 -0.10210 9 Singlet-A 5.7733 214.75 0.0103 0.000 76 86 -0.36248 76 87 -0.10107 77 86 0.13295 78 86 0.11273 80 86 0.44723 83 87 -0.11421 84 88 0.19878 85 89 0.11607 85 90 0.14119 10 Singlet-A 5.8055 213.56 0.0215 0.000 76 86 0.13986 80 86 -0.16390 83 87 0.16234 84 88 0.22980 85 89 0.38929 85 90 0.41132 85 91 -0.12488 PT40969.800S 2024-12-24T02:49:45.000 -101.57866 -101.57426 -19.16027 -14.48107 -14.46475 -14.37074 -10.30592 -10.30500 -10.26986 -10.26940 -10.26580 -10.26107 -10.23007 -10.22967 -10.21506 -10.21351 -10.20876 -10.20449 -10.16760 -10.16673 -10.16617 -9.49332 -9.48879 -7.25787 -7.25339 -7.24823 -7.24774 -7.24369 -7.24322 -1.17457 -1.06088 -0.98447 -0.94537 -0.93206 -0.89696 -0.86003 -0.84632 -0.82529 -0.78231 -0.76954 -0.72525 -0.70967 -0.70666 -0.69875 -0.69498 -0.68252 -0.64932 -0.62530 -0.58931 -0.57864 -0.56093 -0.55725 -0.54234 -0.52444 -0.52085 -0.50515 -0.49632 -0.48668 -0.48196 -0.47776 -0.46094 -0.45687 -0.44647 -0.43956 -0.43301 -0.40988 -0.40539 -0.39943 -0.39363 -0.39003 -0.38543 -0.37866 -0.37761 -0.36701 -0.36365 -0.35665 -0.35028 -0.34321 -0.34264 -0.33908 -0.33563 -0.31724 -0.30594 -0.28288 -0.26534 -0.09515 -0.06418 -0.05100 -0.02847 -0.02100 -0.01430 -0.01275 -0.00020 0.00482 0.01041 0.01355 0.01979 0.02292 0.02757 0.02951 0.03402 0.04032 0.04382 0.04758 0.04955 0.05129 0.05599 0.06114 0.06703 0.06844 0.07213 0.07591 0.07777 0.08611 0.08750 0.09165 0.09368 0.09734 0.09902 0.10023 0.10274 0.10584 0.10951 0.11253 0.11904 0.12236 0.12296 0.12555 0.12901 0.13521 0.13635 0.13837 0.14318 0.14451 0.14936 0.15169 0.15289 0.15763 0.16344 0.16457 0.16911 0.17119 0.17417 0.17718 0.18079 0.18215 0.18344 0.18781 0.18922 0.19185 0.19490 0.19784 0.19982 0.20569 0.20847 0.21117 0.21263 0.21471 0.21617 0.22065 0.22230 0.22464 0.23017 0.23185 0.23802 0.23882 0.24143 0.24294 0.24674 0.24961 0.25448 0.25568 0.25854 0.26063 0.26306 0.26400 0.26867 0.27396 0.27620 0.27981 0.28288 0.28648 0.28888 0.29103 0.29518 0.29965 0.30283 0.30429 0.30961 0.31504 0.32256 0.32655 0.33035 0.33636 0.33920 0.34416 0.35215 0.35563 0.36019 0.36937 0.37391 0.38007 0.39735 0.40208 0.41366 0.42006 0.42444 0.42618 0.43465 0.44161 0.44646 0.44896 0.45300 0.46327 0.47309 0.47794 0.48371 0.48736 0.49976 0.50802 0.51497 0.52178 0.52902 0.53609 0.54050 0.54832 0.55695 0.55946 0.56467 0.57317 0.57636 0.57725 0.58415 0.59237 0.60032 0.60294 0.60921 0.61098 0.61434 0.62565 0.62930 0.63456 0.63861 0.64457 0.65148 0.65955 0.66303 0.66805 0.67171 0.67704 0.67732 0.68533 0.69486 0.69692 0.69794 0.70334 0.70882 0.71303 0.71733 0.72577 0.72903 0.73295 0.73695 0.74680 0.75435 0.76060 0.76803 0.77207 0.78108 0.79243 0.79370 0.80692 0.81934 0.82230 0.83599 0.83997 0.84228 0.84445 0.85066 0.85406 0.85911 0.86207 0.87308 0.87533 0.88715 0.89202 0.90047 0.90401 0.90836 0.91863 0.92793 0.92876 0.93319 0.94277 0.94575 0.95609 0.96447 0.96861 0.97821 0.98481 0.99410 1.00531 1.01350 1.01802 1.01968 1.04599 1.04818 1.05905 1.06317 1.06962 1.08856 1.09634 1.12190 1.13041 1.13387 1.14257 1.15094 1.17170 1.17308 1.18498 1.19399 1.21243 1.21850 1.22128 1.23370 1.24660 1.24781 1.25673 1.28313 1.29602 1.29891 1.31025 1.32057 1.33075 1.33689 1.36869 1.39521 1.40318 1.42014 1.43261 1.44379 1.45311 1.46036 1.47908 1.49015 1.49106 1.49608 1.51085 1.52240 1.52734 1.53006 1.54107 1.55020 1.55141 1.55908 1.56609 1.57228 1.58157 1.58640 1.58957 1.60379 1.60840 1.62362 1.63090 1.64359 1.65782 1.66564 1.67265 1.67492 1.68751 1.68968 1.69162 1.70044 1.70919 1.71589 1.73074 1.74394 1.74769 1.75279 1.75667 1.77738 1.78475 1.80076 1.80162 1.81100 1.81855 1.82318 1.84155 1.85322 1.85556 1.86665 1.87067 1.89472 1.90066 1.90561 1.91621 1.93645 1.94107 1.94909 1.96859 1.98553 1.99920 2.00464 2.00905 2.01280 2.04136 2.04495 2.04851 2.05361 2.05619 2.08513 2.10095 2.10498 2.11814 2.11977 2.12906 2.15712 2.16341 2.19940 2.21819 2.23383 2.23633 2.24636 2.26370 2.26508 2.27275 2.28386 2.29480 2.29906 2.31798 2.33753 2.34869 2.36333 2.36719 2.39051 2.40734 2.42214 2.42536 2.43240 2.45060 2.45825 2.46597 2.49484 2.51324 2.51643 2.51989 2.52586 2.52684 2.54060 2.54929 2.55114 2.55862 2.56374 2.57657 2.58019 2.59677 2.59960 2.61433 2.63297 2.63673 2.64577 2.65858 2.67412 2.68943 2.69311 2.70099 2.71872 2.73085 2.73675 2.74006 2.76392 2.76579 2.76672 2.77944 2.79195 2.80020 2.80805 2.81967 2.82517 2.83627 2.84239 2.84830 2.85841 2.87593 2.88172 2.89286 2.90762 2.92062 2.92892 2.95485 2.97645 2.99577 3.00609 3.03227 3.05479 3.06786 3.08302 3.09437 3.11977 3.12666 3.13988 3.15364 3.15518 3.17707 3.21550 3.21827 3.25745 3.26790 3.29452 3.32985 3.34321 3.35595 3.40058 3.45453 3.50185 3.53883 3.57944 3.59020 3.63212 3.66087 3.71850 3.73588 3.77734 3.77999 3.78688 3.79667 3.81488 3.81957 3.83096 3.83504 3.85353 3.86800 3.90729 3.92642 3.96867 3.99643 4.05592 4.12271 4.14319 4.17046 4.25292 4.28774 4.29807 4.39215 4.45322 4.74156 4.80984 4.86054 5.11305 5.17639 5.42713 5.44610 5.64929 9.76259 9.79770 23.47726 23.70037 23.78800 23.80442 23.86137 23.88562 23.90189 23.93020 23.96441 23.98510 23.99560 23.99607 24.05424 24.13334 24.21266 25.82116 25.87952 26.09547 26.25423 26.57276 26.70069 35.46469 35.48260 35.65092 49.92535 215.75398 215.79599 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 0.456037 0.411318 -0.355288 0.383515 -0.216679 -0.107506 0.405942 -0.032265 -0.628843 -0.473992 -0.601366 -0.762633 -0.553818 0.767569 -0.108929 -0.214765 -0.587824 0.015049 -0.474437 -0.411863 0.391076 0.195697 0.157799 0.168739 0.164752 0.160736 0.149962 0.169437 0.173877 0.176643 0.162921 0.219025 0.421089 0.247917 0.188645 0.224414 0.203753 0.186687 0.327609 1.00000 10.1195 4.9750 2.6133 11.5752 -105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341 12.4605 4.9835 -17.4440 9.2606 6.0055 5.4341 167.3051 87.9905 10.1354 54.9825 10.7631 26.5111 18.2699 -10.6117 26.6800 -6.5657 -7481.5803 -1987.0282 -787.7316 93.8667 191.8730 195.0270 60.9255 62.4360 41.1496 -1538.6857 -1366.6387 -542.1028 58.0169 11.4310 -5.4731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF3 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4533207 RMSD=4.109e-10 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4294840135 -2.938233463 -0.2367003044 0 5.5263627274 0.5772134841 0.1237846433 0 -3.2844805251 1.0562369017 -1.5106503108 0 -1.2125856366 1.1080574831 0.4302619632 0 -1.8277746089 2.3168499836 0.3419207947 0 -0.6945407047 2.2881917381 2.2196211789 0 -3.7024287833 -0.8783812265 0.0319542345 0 -2.7723366835 -0.2040520763 -1.0240085452 0 -3.0150850435 -2.156080157 0.5406079944 0 -5.0113421095 -1.2661578908 -0.6848977082 0 -4.0376231768 0.0473192666 1.2138219361 0 -1.3578401105 0.0899985891 -0.5770763531 0 -0.277503838 -0.5396273241 -1.0464905378 0 1.13285812 -0.2579992566 -0.7317303668 0 -0.5320677844 1.1279877881 1.58718269 0 2.0194886474 -1.2859964399 -0.3834520414 0 1.6533525933 1.042212988 -0.8190464289 0 -1.5083485722 3.0016130634 1.4340865258 0 3.3630609888 -1.0482873803 -0.1177635348 0 2.9909689667 1.3104024436 -0.5618423975 0 3.8304416969 0.2574292822 -0.2101734456 0 -2.6799219912 -0.897781086 -1.8648569596 0 -2.1024006164 -1.9322475102 1.0991343719 0 -3.6897862519 -2.6994122718 1.2076692183 0 -2.7507090898 -2.8236870903 -0.2856393599 0 -4.8163850698 -1.8970223244 -1.5576201036 0 -5.5813380226 -0.3902644468 -1.0122399883 0 -5.6555578033 -1.8255406352 -0.001374091 0 -4.8042307307 -0.4228834709 1.8356514423 0 -4.4310420216 1.0086546394 0.8742893605 0 -3.1751562747 0.2304498534 1.8582147088 0 -0.469133996 -1.3556752536 -1.7359786019 0 -2.4996786535 2.4711529063 -0.4180823616 0 0.0549050533 0.286344265 1.9180537806 0 0.9995423454 1.8553861562 -1.111763323 0 -1.8778500675 3.9970456239 1.6248015944 0 4.0228950046 -1.8603314168 0.1561163148 0 3.37463248 2.3192235174 -0.6412219085 0 -4.1974004247 0.94672781 -1.805102095 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.4295,-2.9382,-.2367;5.5264,.5772,.1238;-3.2845,1.0562,-1.5107;-1.2126,1.1081,.4303;-1.8278,2.3169,.3419;-.6945,2.2882,2.2196;-3.7024,-.8784,.032;-2.7723,-.2041,-1.024;-3.0151,-2.1561,.5406;-5.0113,-1.2662,-.6849;-4.0376,.0473,1.2138;-1.3578,.09,-.5771;-.2775,-.5396,-1.0465;1.1329,-.258,-.7317;-.5321,1.128,1.5872;2.0195,-1.286,-.3835;1.6534,1.0422,-.819;-1.5083,3.0016,1.4341;3.3631,-1.0483,-.1178;2.991,1.3104,-.5618;3.8304,.2574,-.2102;-2.6799,-.8978,-1.8649;-2.1024,-1.9322,1.0991;-3.6898,-2.6994,1.2077;-2.7507,-2.8237,-.2856;-4.8164,-1.897,-1.5576;-5.5813,-.3903,-1.0122;-5.6556,-1.8255,-.0014;-4.8042,-.4229,1.8357;-4.431,1.0087,.8743;-3.1752,.2304,1.8582;-.4691,-1.3557,-1.736;-2.4997,2.4712,-.4181;.0549,.2863,1.9181;.9995,1.8554,-1.1118;-1.8779,3.997,1.6248;4.0229,-1.8603,.1561;3.3746,2.3192,-.6412;-4.1974,.9467,-1.8051; 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_Z CONF3 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 1985.4062737577 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 -0.0504745794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410428 0.000000 6.308740 8.973951 0.000000 4.878303 6.766768 2.839467 0.000000 6.209705 7.560242 2.672669 1.359206 0.000000 6.153090 6.783776 4.705361 2.205197 2.193353 0.000000 5.536397 9.343328 2.509394 3.209970 3.717514 4.884717 0.000000 5.074534 8.414049 1.444798 2.503869 3.018759 4.587990 1.560400 0.000000 4.579319 8.977804 3.820892 3.730385 4.632093 5.287302 1.537428 2.513437 0.000000 6.669405 10.728243 3.009557 4.616387 4.901776 6.301143 1.541915 2.501242 2.505767 0.000000 6.395842 9.640477 3.001314 3.117686 3.285485 4.148414 1.538209 2.583026 2.520669 2.505691 0.000000 4.129797 6.936918 2.348855 1.439539 2.454437 3.618499 2.608788 1.512288 3.006751 3.898572 3.223411 0.000000 3.053339 6.025093 3.435715 2.402091 3.534188 4.340273 3.606648 2.517401 3.553330 4.802897 4.426287 1.335629 0.000000 2.741660 4.553281 4.674058 2.952532 4.067914 4.304991 4.934378 3.916489 4.735714 6.226538 5.532836 2.519642 1.472246 0.000000 4.869126 6.256953 4.144574 1.342374 2.154745 1.331334 4.061458 3.689370 4.248034 5.564008 3.687297 2.538373 3.127615 3.173373 0.000000 1.760548 4.003374 5.906668 4.103648 5.320536 5.188137 5.751439 4.954039 5.192096 7.037318 6.404500 3.652013 2.504568 1.401496 4.027550 0.000000 4.029044 4.013149 4.986051 3.127093 3.884687 4.037148 5.753023 4.602381 5.819970 7.054412 6.124506 3.167419 2.506423 1.403243 3.251670 2.396739 0.000000 6.834045 7.555248 3.951026 2.163491 1.328066 1.337280 4.672721 4.232752 5.447050 5.913960 3.895330 3.541882 4.495400 4.721420 2.118262 5.842318 4.348817 0.000000 2.706430 2.716703 7.110483 5.087897 6.203244 5.749747 7.069118 6.259163 6.507027 8.396412 7.598921 4.877865 3.791435 2.444446 4.776510 1.390066 2.790178 6.522313 0.000000 4.538156 2.726880 6.351858 4.323781 5.004999 4.719703 7.067174 5.976861 7.021722 8.407781 7.358632 4.516831 3.786873 2.437483 4.130783 2.777928 1.388271 5.204593 2.428801 0.000000 3.997194 1.757822 7.276775 5.154207 6.046605 5.522985 7.621865 6.668731 7.297255 8.984644 7.998647 5.203933 4.267311 2.795469 4.797901 2.385737 2.392975 6.223891 1.389921 1.391811 0.000000 4.868425 8.571663 2.075847 3.382903 3.991225 5.547533 2.154945 1.093996 2.735308 2.638849 3.494972 2.093320 2.563125 4.028720 4.542422 4.942644 4.861539 5.240314 6.292268 6.223578 6.815961 0.000000 3.907771 8.089915 4.139967 3.237687 4.324768 4.587992 2.193080 2.818370 1.093181 3.476836 2.770726 2.730116 3.142188 4.077018 3.474072 4.427829 5.160670 4.980770 5.668642 6.262271 6.458141 3.192005 0.000000 5.324487 9.841163 4.653862 4.608439 5.420285 5.905230 2.167630 3.471156 1.093344 2.717083 2.768675 4.050198 4.624887 5.742793 4.976365 6.093048 6.830554 6.108324 7.363806 7.990136 8.204085 3.702177 1.766385 0.000000 4.182049 8.957883 4.103581 4.282167 5.260300 6.052724 2.188801 2.721791 1.094659 2.774124 3.485285 3.242620 3.451459 4.675879 4.903628 5.012868 5.884341 6.199600 6.368549 7.080526 7.267085 2.491596 1.769906 1.768412 0.000000 6.468372 10.766680 3.327263 5.096033 5.504250 6.983779 2.192094 2.707217 2.777473 1.094369 3.473878 4.107463 4.764999 6.225912 6.115214 6.962844 7.144375 6.624956 8.348465 8.499054 9.012485 2.378519 3.798065 3.091905 2.596856 0.000000 7.499682 11.207479 2.759771 4.838572 4.821977 6.442037 2.204291 2.815191 3.480675 1.095097 2.744064 4.272933 5.306047 6.721355 5.878539 7.679211 7.377673 5.837687 9.013066 8.750976 9.468073 3.066389 4.351852 3.719964 3.802888 1.775644 0.000000 7.175743 11.437842 4.025489 5.341564 5.650591 6.816693 2.170929 3.462365 2.715713 1.093219 2.757176 4.740369 5.627549 7.005226 6.123479 7.703469 7.893844 6.523903 9.052798 9.214700 9.714245 3.631489 3.721214 2.467731 3.084680 1.769526 1.757093 0.000000 7.034261 10.519118 3.961713 4.149556 4.312385 4.938311 2.162121 3.514845 2.807517 2.665929 1.093366 4.238150 5.367646 6.470522 4.551738 7.227208 7.134025 4.769829 8.420903 8.337709 8.899764 4.293248 3.181277 2.611308 3.805349 3.699666 2.952193 2.463101 0.000000 7.152481 9.994964 2.646659 3.250462 2.961721 4.172358 2.191189 2.797409 3.483077 2.818259 1.092807 3.520648 4.830989 5.927959 3.965408 6.961083 6.315724 3.581535 8.121775 7.565697 8.366153 3.768798 3.757929 3.796098 4.342326 3.808626 2.615177 3.209188 1.764310 0.000000 5.969249 8.879467 3.470321 2.580877 2.909923 3.243204 2.200625 2.942493 2.730794 3.475462 1.092075 3.041876 4.174532 5.050286 2.804452 5.857390 5.580429 3.261515 6.948953 6.711488 7.304612 3.921661 2.530665 3.045020 3.755532 4.345998 3.796644 3.719887 1.755345 1.775095 0.000000 2.890861 6.568163 3.714064 3.363822 4.432946 5.382875 3.715857 2.671681 3.507900 4.663093 4.837751 2.054952 1.085380 2.186272 4.149210 2.833271 3.331003 5.487736 4.171190 4.523149 4.839064 2.261385 3.322328 4.565446 3.076382 4.384457 5.252661 5.488954 5.693830 5.300969 4.770385 0.000000 6.688249 8.264258 1.952333 2.057748 1.026094 3.201481 3.587272 2.756485 4.753527 4.510780 3.302023 2.645557 3.794437 4.554335 3.113948 5.877095 4.410251 2.166715 6.844587 5.613842 6.709264 3.670880 4.674368 5.549249 5.302442 5.074114 4.247041 5.347410 4.331942 2.745777 3.264743 4.528198 0.000000 4.114649 5.765488 4.847705 2.120205 3.186162 2.158705 4.362512 4.109686 4.157840 5.903599 4.159551 2.874035 3.095359 2.911984 1.078136 3.410099 3.258541 3.170279 4.107273 3.977317 4.334151 4.815791 3.201054 4.841704 4.732867 6.369997 6.388400 6.383858 4.911313 4.662070 3.231099 4.040148 4.093509 0.000000 4.891766 4.863374 4.376140 2.798187 3.212455 3.762361 5.557887 4.298379 5.910958 6.786530 5.835280 2.993282 2.714995 2.151417 3.187357 3.382161 1.083698 3.752959 3.873703 2.136633 3.373473 4.656773 5.371805 6.936552 6.053147 6.935731 6.954196 7.685867 6.896488 5.844023 5.374876 3.585745 3.620070 3.540342 0.000000 7.905804 8.292808 4.523055 3.196209 2.114556 2.161993 5.443899 5.046338 6.350570 6.546357 4.520383 4.514830 5.502573 5.720403 3.169233 6.865338 5.212756 1.078791 7.480579 5.975355 7.066573 6.064682 5.956783 6.949796 7.136810 7.314563 6.318093 7.128677 5.305086 4.001567 3.990580 6.475411 2.624575 4.194144 4.511638 0.000000 2.835835 2.864103 8.042526 6.024678 7.191224 6.612299 7.788470 7.093034 7.054677 9.092733 8.350439 5.770067 4.656603 3.421703 5.632556 2.152819 3.871749 7.474381 1.081576 3.410849 2.157804 7.066724 6.197879 7.829130 6.856013 9.003950 9.786084 9.679797 9.099739 8.956333 7.686381 4.900309 7.850823 4.843303 4.955274 8.443026 0.000000 5.620329 2.872243 6.833361 4.863905 5.294489 4.974290 7.795039 6.655725 7.890092 9.120386 7.971466 5.231621 4.655682 3.416990 4.652648 3.860113 2.150624 5.349399 3.407972 1.082229 2.155124 6.964484 7.148548 8.860650 8.005984 9.257931 9.364208 9.956546 8.974846 8.058717 7.315046 5.429357 5.880511 4.658656 2.465280 5.961419 4.304030 0.000000 7.015314 9.920117 0.965462 3.732559 3.478803 5.501631 2.636436 1.991283 4.065420 2.610406 3.154103 3.210161 4.260321 5.569125 4.997511 6.756912 5.934032 4.684645 7.999236 7.304150 8.213719 2.389252 4.594792 4.756974 4.314825 2.920840 2.081216 3.614572 3.936898 2.690272 3.870133 4.382443 2.670198 5.690351 5.321146 5.142858 8.905011 7.782933 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:-1.5348,-2.9004,-.5443;-5.6279,.6065,-.0742;3.1537,.6273,1.7738;1.1148,1.1741,-.1253;1.7274,2.3194,.2752;.6261,2.7692,-1.5675;3.5992,-.8572,-.1998;2.6509,-.4677,.9766;2.9216,-1.9629,-1.0255;4.8961,-1.4178,.4176;3.9536,.3355,-1.1043;1.2439,-.0656,.5949;.1563,-.7895,.8724;-1.2488,-.4327,.6156;.4539,1.4875,-1.2509;-2.1286,-1.3365,.0047;-1.7717,.8053,1.0194;1.4259,3.2586,-.6141;-3.4677,-1.0349,-.2147;-3.105,1.1343,.816;-3.9376,.207,.1963;2.5448,-1.3508,1.6136;2.0183,-1.6023,-1.5246;3.6079,-2.3228,-1.7968;2.6439,-2.8164,-.3989;4.687,-2.2476,1.0997;5.4598,-.6547,.9647;5.5523,-1.7889,-.3741;4.7309,.0346,-1.8118;4.3404,1.1787,-.5268;3.1019,.6782,-1.6958;.3369,-1.7537,1.3369;2.3863,2.2747,1.0605;-.1267,.7586,-1.793;-1.1236,1.5161,1.5185;1.7978,4.2687,-.5415;-4.1221,-1.7493,-.6954;-3.4908,2.0918,1.1409;4.0616,.4439,2.0461; 0.4519790 0.1539832 0.1284245 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= 1.12D-06 NBF= 997 NBsUse= 993 1.00D-06 EigRej= 5.89D-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= 1096 1096 1096 1096 1096 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45875673216 -1742.51937889807 -0.060622165914 -1742.51930111161 0.000077786461 -1742.51974355308 -0.000442441467 -1742.51978503484 -0.000041481762 -1742.51978844389 -0.000003409053 -1742.51978925212 -0.000000808227 -1742.51978927412 -0.000000022002 -1742.51978928093 -0.000000006804 -1742.51978928145 -0.000000000525 -1742.51978928128 0.000000000170 -1742.51978928140 -0.000000000120 -1742.51978928 12 1.736345214414e+03 -8.045593632169e+03 2.581377904798e+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. PT35859.900S 2024-12-24T04:05:18.000 -101.57647 -101.57217 -19.15979 -14.47890 -14.46263 -14.36919 -10.30346 -10.30228 -10.26758 -10.26693 -10.26356 -10.25905 -10.22796 -10.22765 -10.21294 -10.21159 -10.20681 -10.20324 -10.16630 -10.16545 -10.16488 -9.49128 -9.48687 -7.25511 -7.25074 -7.24657 -7.24608 -7.24216 -7.24169 -1.16988 -1.05840 -0.98073 -0.94220 -0.92881 -0.89359 -0.85731 -0.84425 -0.82334 -0.77990 -0.76730 -0.72229 -0.70746 -0.70463 -0.69785 -0.69404 -0.67999 -0.64708 -0.62311 -0.58700 -0.57688 -0.55894 -0.55548 -0.54026 -0.52289 -0.51845 -0.50325 -0.49412 -0.48493 -0.48051 -0.47618 -0.45881 -0.45537 -0.44560 -0.43855 -0.43210 -0.40933 -0.40338 -0.39787 -0.39267 -0.38957 -0.38477 -0.37828 -0.37673 -0.36605 -0.36273 -0.35580 -0.34959 -0.34263 -0.34171 -0.33835 -0.33472 -0.31646 -0.30518 -0.28213 -0.26433 -0.09421 -0.06374 -0.05174 -0.02880 -0.02249 -0.01436 -0.01362 -0.00139 0.00367 0.00888 0.01219 0.01811 0.02088 0.02624 0.02759 0.03259 0.03844 0.04165 0.04633 0.04748 0.04959 0.05438 0.05927 0.06502 0.06698 0.07011 0.07453 0.07521 0.08371 0.08583 0.08863 0.09153 0.09527 0.09656 0.09822 0.10132 0.10297 0.10572 0.10928 0.11625 0.11869 0.12025 0.12268 0.12633 0.13036 0.13163 0.13545 0.13868 0.14133 0.14403 0.14713 0.14861 0.15368 0.15729 0.15920 0.16384 0.16616 0.16708 0.17056 0.17500 0.17691 0.17791 0.18239 0.18321 0.18578 0.18777 0.19026 0.19459 0.19733 0.20017 0.20277 0.20512 0.20823 0.21003 0.21225 0.21399 0.21633 0.22079 0.22214 0.22818 0.22936 0.23216 0.23404 0.23649 0.23934 0.24413 0.24525 0.24815 0.24992 0.25289 0.25413 0.25773 0.26028 0.26466 0.26831 0.26997 0.27149 0.27570 0.27711 0.28137 0.28284 0.28612 0.28897 0.29038 0.29213 0.30179 0.30378 0.30541 0.30950 0.31490 0.32082 0.32287 0.32465 0.33166 0.33529 0.33981 0.34331 0.34886 0.35009 0.35396 0.35593 0.36062 0.36652 0.37137 0.37754 0.37919 0.38179 0.39015 0.39143 0.39319 0.40007 0.40160 0.40395 0.41140 0.41177 0.41897 0.42043 0.42164 0.42635 0.43293 0.43729 0.44342 0.44920 0.45457 0.45567 0.45943 0.46150 0.46392 0.47166 0.47782 0.48060 0.48536 0.49009 0.49115 0.49366 0.50141 0.50471 0.51233 0.51312 0.51851 0.52058 0.52584 0.52688 0.53295 0.53619 0.54023 0.54740 0.54863 0.55170 0.55587 0.55701 0.55977 0.56069 0.56309 0.56877 0.57151 0.57708 0.58228 0.58301 0.58531 0.58803 0.58929 0.59203 0.59866 0.60205 0.60505 0.60742 0.61046 0.61812 0.61992 0.62531 0.62599 0.62966 0.63418 0.63748 0.64012 0.64580 0.65013 0.65879 0.66598 0.66961 0.67382 0.67918 0.68044 0.68615 0.68853 0.69665 0.70222 0.70432 0.70749 0.71432 0.71967 0.72766 0.72899 0.73315 0.74247 0.74672 0.75091 0.75302 0.75377 0.76041 0.76510 0.77244 0.77409 0.77919 0.78534 0.79257 0.79764 0.80055 0.81071 0.81902 0.82051 0.82634 0.83469 0.83783 0.84654 0.85028 0.85495 0.86119 0.86437 0.87519 0.88108 0.88335 0.88812 0.89597 0.90517 0.91278 0.91656 0.92383 0.92913 0.93263 0.94724 0.95738 0.96080 0.96445 0.96856 0.97509 0.97790 0.98284 0.98899 0.99520 1.00676 1.00804 1.01030 1.02031 1.02618 1.03696 1.03732 1.04131 1.04772 1.05696 1.06151 1.06340 1.06981 1.07140 1.07911 1.08178 1.08429 1.09129 1.09861 1.10156 1.11170 1.11281 1.11980 1.12492 1.12875 1.13373 1.13894 1.14135 1.14523 1.14855 1.15177 1.16165 1.17068 1.17269 1.17528 1.18119 1.18888 1.19045 1.19678 1.20070 1.20409 1.20727 1.21343 1.22051 1.22166 1.22767 1.23736 1.24030 1.24442 1.24681 1.24976 1.25302 1.25392 1.26017 1.26685 1.27271 1.27376 1.27941 1.28494 1.29346 1.29515 1.29952 1.30052 1.30364 1.31055 1.31360 1.31823 1.32843 1.33382 1.33833 1.34308 1.35080 1.35257 1.35498 1.36543 1.36909 1.37265 1.38128 1.38383 1.38967 1.40245 1.40449 1.40756 1.40962 1.41337 1.42185 1.42965 1.43329 1.44096 1.44878 1.45568 1.46309 1.46936 1.47285 1.48255 1.48627 1.49355 1.50282 1.50676 1.51254 1.51388 1.52529 1.53096 1.53353 1.53942 1.54440 1.54726 1.55315 1.56500 1.57046 1.57511 1.58331 1.58973 1.59725 1.60119 1.60383 1.62063 1.62672 1.62878 1.63887 1.64230 1.64762 1.66488 1.66711 1.67411 1.67733 1.68544 1.68884 1.69956 1.70697 1.71288 1.71621 1.72016 1.72454 1.74376 1.75902 1.76888 1.78176 1.78901 1.80083 1.81821 1.82199 1.83911 1.84526 1.85091 1.85546 1.85942 1.87003 1.87132 1.88419 1.89185 1.89423 1.90814 1.91718 1.92117 1.93450 1.94098 1.94410 1.96805 1.97558 1.98152 1.98542 1.99021 2.00137 2.02401 2.02667 2.04048 2.04491 2.06291 2.06665 2.08540 2.08700 2.09179 2.09711 2.09737 2.11466 2.12435 2.12983 2.13257 2.13974 2.14928 2.15528 2.16131 2.17485 2.17891 2.18339 2.18997 2.19423 2.19522 2.20106 2.20922 2.21737 2.22271 2.23188 2.24769 2.25398 2.26516 2.26972 2.28334 2.29019 2.31171 2.31517 2.32422 2.33242 2.33962 2.35087 2.35786 2.37343 2.38342 2.39146 2.39861 2.40800 2.41803 2.43057 2.43792 2.44997 2.46425 2.47023 2.47311 2.49352 2.49759 2.51786 2.52617 2.54140 2.55413 2.55762 2.56982 2.58172 2.60100 2.60884 2.61854 2.64167 2.64689 2.66188 2.69241 2.71075 2.73004 2.75705 2.77128 2.78001 2.78286 2.79127 2.79492 2.79700 2.80271 2.81884 2.82316 2.82861 2.84293 2.84882 2.85764 2.86300 2.86981 2.87585 2.88089 2.88383 2.89707 2.90036 2.90952 2.91044 2.92764 2.93432 2.94410 2.95062 2.95692 2.96629 2.96831 2.97283 2.97926 2.99675 3.00294 3.00453 3.02520 3.02968 3.04664 3.05075 3.05631 3.06095 3.07453 3.08812 3.09015 3.09910 3.11196 3.11585 3.13831 3.14043 3.14212 3.15061 3.15378 3.15966 3.17306 3.17727 3.18700 3.19086 3.20530 3.20834 3.21107 3.22752 3.23223 3.24283 3.25542 3.26220 3.26322 3.26954 3.27450 3.28546 3.28846 3.29568 3.30686 3.31018 3.31610 3.32781 3.33761 3.34050 3.34729 3.35511 3.36643 3.37252 3.37455 3.38864 3.39969 3.41330 3.42227 3.43433 3.43717 3.44542 3.46039 3.47518 3.48121 3.48903 3.49224 3.50484 3.51375 3.52422 3.53185 3.53988 3.55349 3.56248 3.56876 3.57887 3.59645 3.59810 3.60582 3.61022 3.61813 3.62691 3.64146 3.64565 3.66454 3.66911 3.67309 3.69343 3.71997 3.72167 3.73676 3.74327 3.75691 3.76299 3.77848 3.77952 3.78846 3.79263 3.81339 3.82980 3.83399 3.84551 3.87053 3.88096 3.88168 3.89726 3.90403 3.92101 3.92963 3.93673 3.94904 3.95442 3.96492 3.97483 3.99093 3.99658 4.00594 4.03225 4.04532 4.05354 4.07542 4.09345 4.09711 4.11383 4.12529 4.13712 4.14412 4.14799 4.15757 4.17237 4.18683 4.19930 4.20567 4.23384 4.24536 4.24943 4.26178 4.27229 4.28905 4.30984 4.31134 4.31539 4.32650 4.33597 4.33927 4.34993 4.36409 4.36725 4.38222 4.38654 4.39175 4.40366 4.40960 4.42234 4.43058 4.43728 4.44500 4.44884 4.45812 4.46395 4.46743 4.47729 4.48449 4.50290 4.51199 4.51898 4.52675 4.53056 4.54579 4.55508 4.56631 4.57382 4.59345 4.61257 4.62435 4.63151 4.64116 4.66268 4.67143 4.67646 4.68693 4.70139 4.70658 4.72431 4.74465 4.76331 4.77285 4.78541 4.79159 4.80411 4.81579 4.84437 4.85658 4.89299 4.90553 4.90840 4.93890 4.95009 4.95535 4.98807 4.99280 5.00498 5.03499 5.07216 5.09375 5.13816 5.14280 5.15544 5.16672 5.18329 5.19370 5.21290 5.22997 5.25029 5.25436 5.27101 5.28269 5.32481 5.34799 5.37235 5.41237 5.43185 5.44443 5.46301 5.47009 5.49269 5.49410 5.56115 5.57124 5.58843 5.65697 5.67117 5.68986 5.71296 5.74903 5.79927 5.80116 5.81459 5.83609 5.84435 5.84561 5.86660 5.90023 5.91506 5.93562 5.94485 5.96788 5.98305 5.99847 6.07320 6.14118 6.24165 6.28213 6.44996 6.46505 6.52245 6.57598 6.73791 7.08406 7.10492 7.13646 7.15462 7.17165 7.18384 7.19875 7.21168 7.22929 7.23590 7.25034 7.25374 7.25844 7.28027 7.28448 7.29590 7.31503 7.32596 7.33801 7.34825 7.35965 7.37152 7.38451 7.39501 7.41032 7.42515 7.42697 7.44162 7.48456 7.48616 7.53109 7.54620 7.58045 7.60351 7.60727 7.61690 7.63485 7.65091 7.67770 7.71133 7.71538 7.77664 7.78891 7.82393 7.83250 7.86586 7.87516 7.88602 7.90809 7.92132 7.93810 7.94917 7.96918 7.97650 7.99859 8.00529 8.01905 8.03727 8.12037 8.15307 8.18465 8.23793 8.25233 8.29196 8.31670 8.34720 8.38713 8.40929 8.43094 8.47762 8.62649 8.66088 8.71303 8.77038 8.87557 9.33085 10.02014 10.07464 10.12559 10.40221 10.44064 10.50893 10.53429 10.57287 10.63864 10.72950 10.83977 10.86292 10.96937 11.09983 11.29472 11.50647 12.27379 14.50112 14.53104 14.55035 14.85002 15.09498 23.99470 24.31459 24.40285 24.41721 24.43069 24.48529 24.52784 24.89517 24.94411 24.96131 25.14481 25.31490 25.38164 25.71410 25.77540 26.01973 26.16229 27.03003 27.21770 28.10907 28.41154 36.12418 36.17231 36.31678 50.25843 216.02626 216.09507 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 -0.433547 -0.334375 -0.770489 -0.020292 -0.633830 -0.881530 -0.713161 0.987470 -0.407652 -0.291313 -0.461185 0.314193 -0.264392 0.634672 0.328657 0.651706 -0.227682 0.630714 -0.763898 -0.932395 1.182951 0.142146 0.177934 0.155571 0.158526 0.156875 0.159403 0.164446 0.157002 0.156247 0.156219 0.185547 0.321969 0.260337 0.171096 0.243098 0.171324 0.171149 0.296489 1.00000 10.0502 5.0400 2.6226 11.5450 -105.5004 -112.7858 -134.8606 9.4602 5.9714 5.2757 12.2152 4.9298 -17.1450 9.4602 5.9714 5.2757 165.7372 88.4591 10.4523 54.5057 10.8149 27.0841 17.8196 -9.9498 26.2020 -6.0328 -7473.3144 -1982.6127 -784.0938 97.2862 189.0515 196.1090 58.1664 63.2302 40.3745 -1535.5466 -1362.5510 -539.7312 57.3112 11.4478 -4.1101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Single Point diniconazole_Z CONF3 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.5197893 RMSD=5.435e-09 Dipole=-3.9636683,2.1758074,-0.431482 Quadrupole=9.1732837,4.5228433,-13.696127,-7.9110167,2.1368081,0.7179133 PG=C01 [X(C15H18Cl2N3O1)] 0 1.4294840135 -2.938233463 -0.2367003044 0 5.5263627274 0.5772134841 0.1237846433 0 -3.2844805251 1.0562369017 -1.5106503108 0 -1.2125856366 1.1080574831 0.4302619632 0 -1.8277746089 2.3168499836 0.3419207947 0 -0.6945407047 2.2881917381 2.2196211789 0 -3.7024287833 -0.8783812265 0.0319542345 0 -2.7723366835 -0.2040520763 -1.0240085452 0 -3.0150850435 -2.156080157 0.5406079944 0 -5.0113421095 -1.2661578908 -0.6848977082 0 -4.0376231768 0.0473192666 1.2138219361 0 -1.3578401105 0.0899985891 -0.5770763531 0 -0.277503838 -0.5396273241 -1.0464905378 0 1.13285812 -0.2579992566 -0.7317303668 0 -0.5320677844 1.1279877881 1.58718269 0 2.0194886474 -1.2859964399 -0.3834520414 0 1.6533525933 1.042212988 -0.8190464289 0 -1.5083485722 3.0016130634 1.4340865258 0 3.3630609888 -1.0482873803 -0.1177635348 0 2.9909689667 1.3104024436 -0.5618423975 0 3.8304416969 0.2574292822 -0.2101734456 0 -2.6799219912 -0.897781086 -1.8648569596 0 -2.1024006164 -1.9322475102 1.0991343719 0 -3.6897862519 -2.6994122718 1.2076692183 0 -2.7507090898 -2.8236870903 -0.2856393599 0 -4.8163850698 -1.8970223244 -1.5576201036 0 -5.5813380226 -0.3902644468 -1.0122399883 0 -5.6555578033 -1.8255406352 -0.001374091 0 -4.8042307307 -0.4228834709 1.8356514423 0 -4.4310420216 1.0086546394 0.8742893605 0 -3.1751562747 0.2304498534 1.8582147088 0 -0.469133996 -1.3556752536 -1.7359786019 0 -2.4996786535 2.4711529063 -0.4180823616 0 0.0549050533 0.286344265 1.9180537806 0 0.9995423454 1.8553861562 -1.111763323 0 -1.8778500675 3.9970456239 1.6248015944 0 4.0228950046 -1.8603314168 0.1561163148 0 3.37463248 2.3192235174 -0.6412219085 0 -4.1974004247 0.94672781 -1.805102095