Gaussian 16 GINC-HAMILTON06 APULGAR Optimization fenbuconazole CONF25 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 88 88 644 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H18ClN4)] C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 1 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.67,-1.5696,-2.4445;1.3944,2.4376,1.676;2.4392,2.7682,.9078;1.138,4.5054,1.0153;-1.468,1.1682,.2412;.686,.0776,1.241;.3347,-1.1915,2.0561;1.1916,1.1266,2.2625;1.7443,-.1767,.1739;.0097,-2.4393,1.2369;-1.1632,-2.2737,.3126;-.531,.6429,.6514;1.5518,.149,-1.164;2.9635,-.7324,.5632;-2.4519,-2.1217,.8205;-.9891,-2.2331,-1.0666;2.5565,-.0791,-2.0962;3.9671,-.9526,-.3669;.6193,3.5134,1.7167;3.7666,-.6268,-1.702;-3.534,-1.9072,-.0163;-2.0598,-2.017,-1.9224;2.2656,4.0191,.5246;-3.325,-1.8476,-1.3868;-.4986,-.948,2.7193;1.1848,-1.4142,2.7048;.4652,1.2638,3.0619;2.1277,.7955,2.7096;-.1933,-3.2399,1.9523;.8879,-2.7524,.6696;.6184,.5809,-1.5021;3.1416,-.9998,1.5981;3.2001,2.1217,.7137;-.0004,-2.3674,-1.4878;2.3863,.1762,-3.134;4.9067,-1.3838,-.0466;-.3059,3.5311,2.2719;4.5491,-.8016,-2.4289;-4.5274,-1.7879,.3953;-1.9036,-1.9832,-2.9923;2.9724,4.5385,-.103;-2.6194,-2.1626,1.8907; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600351/Gau-1844921.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600351/" 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 fenbuconazole CONF25 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7336 1.3383 1.4504 1.3265 1.3197 1.0172 1.3211 1.3225 1.1498 1.5486 1.549 1.5243 1.4658 1.5276 1.0925 1.0923 1.0888 1.0889 1.3904 1.3952 1.5025 1.0927 1.0914 1.3934 1.3907 1.3894 1.0826 1.386 1.0836 1.3847 1.0839 1.3876 1.0831 1.3855 1.0823 1.3889 1.0822 1.0792 1.0822 1.3875 1.0819 1.3842 1.0819 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 124.371 105.8695 129.708 107.3456 122.4498 130.1957 104.8088 106.379 112.9063 109.843 110.3663 105.9627 111.053 115.8113 108.0542 107.6443 110.2016 108.5134 106.1679 113.0223 106.0423 108.7041 110.5915 110.201 108.0834 122.5746 118.5428 118.8686 113.9508 106.6707 109.9915 109.7854 109.8797 106.2361 120.644 121.0342 118.3009 120.4639 120.8868 118.6489 120.5841 120.5594 118.8564 121.2845 119.9139 118.7997 121.3014 119.7558 118.9422 120.3692 119.3996 120.2312 120.2171 119.5595 120.2229 111.3023 122.0093 126.6872 119.4955 120.2809 120.2234 119.0678 120.3081 120.6241 119.0566 120.2206 120.7227 110.6719 122.6364 126.6916 119.5126 119.5169 120.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 5 5 12 12 6 6 4 4 -1 -2 175.6996 estimate D2E/DX2|estimate D2E/DX2 177.6131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 178.0513 -2.932 0.4435 179.4603 -76.5128 162.1677 46.1698 100.4956 -20.8239 -136.8218 -0.427 179.963 -177.8602 2.5298 -0.3187 179.6044 -179.2325 0.6906 0.2344 179.822 0.057 -179.8622 -171.1607 64.7063 -49.562 -49.9633 -174.0963 71.6355 74.5839 -49.5491 -163.8174 -172.2528 -53.5409 65.9022 64.9375 -176.3506 -56.9075 -55.3765 63.3353 -177.2216 126.1074 -55.2718 -114.9847 63.6361 2.2236 -179.1555 -59.8093 178.8811 64.0768 63.2014 -58.1081 -172.9125 179.0574 57.7478 -57.0565 178.7836 -1.4399 0.167 179.9435 -178.4913 1.5439 0.1816 -179.7832 -67.9838 110.3264 51.5797 -130.1101 168.0698 -13.6199 177.0174 -2.48 -1.3382 179.1644 -176.9037 2.8093 1.4451 -178.8418 -0.4053 179.6871 179.8132 -0.0944 -0.2952 179.9473 179.6701 -0.0874 0.2011 -179.7881 179.704 -0.2852 -0.4121 179.6569 179.8726 -0.0585 0.2907 -179.8472 -179.8026 0.0596 0.0575 -179.8047 179.8134 -0.0488 -179.6198 0.8778 0.3693 -179.133 179.7233 -0.7744 -0.346 179.1563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 668 A 644 A 1025 668 2143.5411371981 42 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= 644 RedAO= T EigKep= 1.31D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.07D-07 NBFU= 641 Berny optimization. local minimum Step number 17 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00595 0.00810 0.00930 0.01102 0.01421 0.01554 0.01705 0.02016 0.02129 0.02188 0.02210 0.02231 0.02238 0.02246 0.02250 0.02252 0.02256 0.02264 0.02267 0.02270 0.02274 0.02276 0.02284 0.02301 0.02424 0.02682 0.02716 0.02775 0.02846 0.03951 0.04489 0.04863 0.05104 0.05344 0.05483 0.05820 0.07107 0.07767 0.08219 0.08926 0.09531 0.09641 0.09887 0.12918 0.13256 0.13759 0.15271 0.15923 0.15981 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16027 0.16087 0.16141 0.19493 0.20596 0.21442 0.21954 0.22001 0.22010 0.23028 0.23241 0.23642 0.24205 0.24556 0.24984 0.25119 0.26180 0.27391 0.28021 0.28746 0.29371 0.31310 0.32257 0.32769 0.34477 0.34527 0.34636 0.34714 0.34897 0.35050 0.35527 0.35582 0.35705 0.35721 0.35725 0.35729 0.35764 0.35770 0.35952 0.36107 0.36194 0.36283 0.37402 0.39463 0.42859 0.43118 0.43213 0.43333 0.44966 0.46821 0.47171 0.47341 0.47421 0.47723 0.47969 0.48115 0.48857 0.50711 0.51417 0.58646 0.60965 0.61285 0.62448 1.34724 -4.12807023e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.34260 2.56283 2.76853 2.52724 2.51498 1.92366 2.52093 2.51993 2.17784 2.95580 2.95528 2.90246 2.78003 2.90809 2.06607 2.06468 2.05702 2.05730 2.63816 2.64847 2.85585 2.06803 2.06353 2.64516 2.64072 2.63693 2.04729 2.63128 2.04895 2.62929 2.05066 2.63435 2.04862 2.63153 2.04879 2.63765 2.04895 2.03857 2.04889 2.63049 2.04653 2.62514 2.04649 2.03855 2.16254 1.84523 2.27339 1.87317 2.12951 2.28050 1.83105 1.85296 1.96843 1.91447 1.92234 1.85551 1.94457 2.02028 1.88210 1.87176 1.92056 1.89553 1.86739 1.97516 1.84724 1.88641 1.93357 1.91567 1.90329 2.13371 2.07178 2.07740 1.98990 1.86192 1.91323 1.91408 1.91549 1.86451 2.10360 2.11164 2.06711 2.10232 2.10100 2.07984 2.10249 2.09892 2.08177 2.11639 2.09063 2.07610 2.11631 2.08883 2.07792 2.09934 2.08528 2.09857 2.09800 2.08725 2.09792 1.94350 2.12839 2.21130 2.08680 2.09912 2.09726 2.07292 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0.00042 0.00044 -0.00008 0.00002 0.00003 0.00001 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00010 -0.00002 -0.00006 -0.00008 -0.00001 -0.00004 -0.00011 -0.00004 -0.00007 0.00012 0.00004 0.00013 0.00006 0.00016 0.00009 0.00007 0.00006 0.00009 0.00010 0.00010 0.00012 0.00005 0.00004 0.00007 -0.00005 -0.00009 0.00003 -0.00001 0.00007 0.00011 -0.00001 0.00003 0.00031 0.00031 0.00031 0.00031 0.00027 0.00027 0.00000 0.00003 0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00006 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00002 -0.00003 -0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 3.34258 2.56284 2.76854 2.52724 2.51497 1.92367 2.52092 2.51993 2.17784 2.95580 2.95531 2.90241 2.78005 2.90809 2.06608 2.06468 2.05703 2.05730 2.63815 2.64847 2.85587 2.06803 2.06354 2.64517 2.64073 2.63694 2.04730 2.63129 2.04897 2.62930 2.05066 2.63437 2.04863 2.63155 2.04879 2.63765 2.04895 2.03857 2.04889 2.63050 2.04653 2.62515 2.04649 2.03856 2.16256 1.84522 2.27338 1.87317 2.12955 2.28047 1.83105 1.85301 1.96842 1.91442 1.92228 1.85555 1.94460 2.02030 1.88213 1.87178 1.92054 1.89552 1.86737 1.97519 1.84726 1.88638 1.93360 1.91565 1.90326 2.13372 2.07175 2.07742 1.98990 1.86192 1.91326 1.91408 1.91549 1.86448 2.10360 2.11165 2.06710 2.10231 2.10100 2.07985 2.10249 2.09891 2.08179 2.11639 2.09062 2.07610 2.11632 2.08883 2.07792 2.09934 2.08527 2.09857 2.09800 2.08725 2.09792 1.94351 2.12838 2.21130 2.08680 2.09913 2.09725 2.07293 2.10718 2.10306 2.07293 2.10601 2.10422 1.93179 2.13693 2.21446 2.08087 2.08185 2.12045 3.07273 3.09362 3.08776 -0.05562 0.00828 -3.13509 -1.31572 2.84664 0.80962 1.74750 -0.37333 -2.41035 -0.00860 3.13437 -3.08263 0.06034 -0.00532 3.13405 3.13826 -0.00555 0.00539 -3.13766 0.00009 -3.13916 -2.97158 1.15256 -0.85316 -0.86492 -3.02397 1.25350 1.31352 -0.84552 -2.85124 -3.02380 -0.95229 1.15055 1.12318 -3.08850 -0.98566 -0.98583 1.08568 -3.09466 2.22844 -0.93967 -1.98816 1.12692 0.06656 -3.10155 -1.07126 3.09645 1.08376 1.06759 -1.04789 -3.06058 3.10628 0.99080 -1.02189 3.11788 -0.03114 0.00289 3.13706 -3.11636 0.02846 -0.00041 -3.13878 -1.20277 1.89405 0.88348 -2.30289 2.92660 -0.25976 3.07856 -0.04968 -0.01938 3.13556 -3.07898 0.04541 0.01875 -3.14004 -0.00315 3.13674 -3.13740 0.00249 -0.00183 -3.13689 3.13657 0.00151 0.00310 -3.13404 3.13145 -0.00569 -0.00186 3.13271 -3.12636 0.00821 0.00088 3.13959 -3.13900 -0.00029 0.00159 -3.13712 3.13661 -0.00210 -3.13224 0.01459 0.00491 -3.13145 3.13163 -0.01519 -0.00294 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001374 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.064036e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7688 1.3562 1.465 1.3374 1.3309 1.018 1.334 1.3335 1.1525 1.5641 1.5639 1.5359 1.4711 1.5389 1.0933 1.0926 1.0885 1.0887 1.3961 1.4015 1.5113 1.0944 1.092 1.3998 1.3974 1.3954 1.0834 1.3924 1.0843 1.3914 1.0852 1.394 1.0841 1.3925 1.0842 1.3958 1.0843 1.0788 1.0842 1.392 1.083 1.3892 1.083 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 123.9046 105.7239 130.2555 107.3245 122.0122 130.6632 104.9116 106.1668 112.7827 109.6909 110.1418 106.313 111.4159 115.7538 107.8362 107.244 110.04 108.6058 106.9938 113.1685 105.8389 108.0835 110.7856 109.76 109.0506 122.2525 118.704 119.0265 114.0127 106.6801 109.6199 109.6687 109.7496 106.8288 120.5272 120.988 118.4366 120.4543 120.3785 119.1658 120.464 120.2594 119.2764 121.26 119.7842 118.9515 121.2555 119.6811 119.0562 120.2831 119.4777 120.2391 120.2066 119.5906 120.2017 111.3543 121.9476 126.698 119.565 120.2707 120.1641 118.7696 120.7335 120.4964 118.7697 120.6662 120.5629 110.6831 122.4369 126.8798 119.2246 119.2807 121.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 5 12 6 4 -1 176.051 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.9166 -3.165 0.4783 -179.6033 -75.395 163.095 46.38 100.111 -21.399 -138.114 -0.4979 179.586 -176.624 3.4599 -0.3061 179.5656 179.7851 -0.3432 0.3132 -179.7755 0.003 -179.8616 -170.2609 66.035 -48.8846 -49.5557 -173.2597 71.8206 75.2601 -48.444 -163.3637 -173.2453 -54.561 65.925 64.3584 -176.9573 -56.4714 -56.4773 62.207 -177.307 127.6733 -53.8415 -113.9206 64.5646 3.8043 -177.7106 -61.3827 177.4097 62.0897 61.1624 -60.0453 -175.3652 177.9739 56.7662 -58.5537 178.6446 -1.7787 0.1641 179.7408 -178.5582 1.6246 -0.0233 -179.8406 -68.9315 108.5033 50.6016 -131.9635 167.6664 -14.8988 176.3886 -2.8481 -1.1106 179.6526 -176.4126 2.6008 1.0747 -179.9119 -0.1789 179.7221 -179.7607 0.1403 -0.1039 -179.7307 179.7151 0.0883 0.1771 -179.5676 179.4201 -0.3247 -0.1066 179.4904 -179.1261 0.471 0.0503 179.8821 -179.8499 -0.0181 0.0903 -179.7417 179.7148 -0.1172 -179.4631 0.8366 0.2823 -179.418 179.4285 -0.8713 -0.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536297174 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.6701,-1.5696,-2.4445;1.3944,2.4376,1.676;2.4392,2.7682,.9078;1.138,4.5054,1.0153;-1.468,1.1682,.2412;.686,.0776,1.241;.3347,-1.1915,2.0561;1.1916,1.1266,2.2625;1.7443,-.1767,.174;.0097,-2.4393,1.2369;-1.1632,-2.2737,.3126;-.531,.6429,.6514;1.5518,.149,-1.164;2.9635,-.7324,.5632;-2.4519,-2.1217,.8205;-.9891,-2.2331,-1.0666;2.5565,-.0791,-2.0962;3.9671,-.9526,-.3669;.6193,3.5134,1.7168;3.7666,-.6268,-1.702;-3.534,-1.9072,-.0164;-2.0598,-2.0169,-1.9224;2.2656,4.0191,.5246;-3.325,-1.8476,-1.3868;-.4986,-.948,2.7193;1.1848,-1.4142,2.7048;.4652,1.2638,3.0619;2.1277,.7955,2.7096;-.1933,-3.2398,1.9523;.8879,-2.7524,.6696;.6184,.5809,-1.5021;3.1416,-.9998,1.5981;3.2001,2.1217,.7137;-.0004,-2.3674,-1.4878;2.3863,.1763,-3.134;4.9067,-1.3838,-.0466;-.3059,3.5311,2.2719;4.549,-.8016,-2.4289;-4.5274,-1.7879,.3953;-1.9036,-1.9832,-2.9923;2.9724,4.5385,-.103;-2.6194,-2.1626,1.8907; 0.000000 8.355436 0.000000 8.977548 1.338293 0.000000 9.088991 2.185912 2.173172 0.000000 4.996176 3.444291 4.274437 4.304384 0.000000 6.707005 2.502143 3.228668 4.456611 2.613221 0.000000 6.741335 3.799706 4.628896 5.846683 3.480157 1.548608 0.000000 7.986511 1.450441 2.467087 3.602052 3.340757 1.549045 2.480047 0.000000 7.066889 3.035348 3.113538 4.795655 3.483194 1.524282 2.561086 2.523183 0.000000 6.017385 5.088622 5.755751 7.039267 4.023520 2.606127 1.527622 3.894164 3.042677 0.000000 4.516077 5.531411 6.225165 7.193477 3.456080 3.132122 2.540609 4.572704 3.587545 1.502507 0.000000 5.622432 2.824470 3.661246 4.223373 1.149821 1.465774 2.467325 2.407673 2.465188 3.183588 3.003546 0.000000 6.580628 3.650724 3.455445 4.888645 3.483186 2.557120 3.694180 3.581398 1.390423 3.852456 3.926971 2.806731 0.000000 8.247294 3.708012 3.556408 5.565245 4.832601 2.510440 3.057726 3.079503 1.395194 3.477337 4.412255 3.756440 2.398547 0.000000 3.985677 6.025977 6.916736 7.539486 3.482354 3.854839 3.186958 5.089745 4.670016 2.516640 1.393439 3.370672 5.012344 5.596605 0.000000 3.985977 5.917597 6.376883 7.366574 3.675368 3.670199 3.548008 5.208269 3.638592 2.519156 1.390712 3.381260 3.484260 4.531139 2.390241 0.000000 7.386871 4.681231 4.140701 5.719429 4.818324 3.828915 4.838914 4.723922 2.413042 4.813099 4.945177 4.195671 1.389442 2.768576 6.145167 4.274460 0.000000 8.904947 4.720807 4.219483 6.301178 5.865875 3.796378 4.372903 4.352110 2.415631 4.521447 5.341123 4.880179 2.771797 1.385983 6.631753 5.166589 2.396541 0.000000 8.433913 1.326536 2.126412 1.321071 3.469048 3.469264 4.725710 2.514349 4.154890 6.003035 6.216096 3.270755 4.526294 4.985249 6.479954 6.584551 5.585498 5.957749 0.000000 8.521558 5.140882 4.483210 6.374389 5.865080 4.318292 5.120531 5.042094 2.794859 5.102588 5.574407 5.061643 2.407622 2.405720 6.875101 5.059711 1.385493 1.388872 6.223696 0.000000 2.701937 6.784523 7.641489 8.000828 3.713809 4.829978 4.446786 6.060375 5.558012 3.796250 2.421371 3.995853 5.604472 6.628191 1.384710 2.772290 6.690413 7.569739 7.045315 7.601267 0.000000 2.699242 6.687486 7.151852 7.835639 3.895689 4.683352 4.716246 6.161726 4.717278 3.800280 2.421724 4.004570 4.279058 5.749931 2.772740 1.387617 5.009583 6.314799 7.141842 5.994022 2.412056 0.000000 9.388962 2.141428 1.319694 1.322456 4.706158 4.306255 5.764001 3.541180 4.242567 6.877978 7.169433 4.385824 4.282307 4.802605 7.749260 7.225961 4.873245 5.329861 2.094563 5.366051 8.309537 7.818605 0.000000 1.733578 7.072143 7.732803 8.127024 3.897873 5.167159 5.067219 6.523976 5.561070 4.284119 2.782528 4.261808 5.274345 6.677606 2.389489 2.388997 6.182421 7.417266 7.343670 7.202762 1.387546 1.384227 8.326189 0.000000 6.667294 4.016763 5.071743 5.943281 3.399875 2.154168 1.092510 2.714690 3.479166 2.163298 2.826951 2.609320 4.526336 4.084244 2.966183 4.028060 5.768710 5.428389 4.707371 6.151682 4.197346 5.012527 6.093407 5.065351 0.000000 7.798662 3.992363 4.721796 6.156228 4.446971 2.148682 1.092329 2.579079 2.872231 2.141612 3.460473 3.375273 4.188796 2.866157 4.156496 4.429460 5.168545 4.170102 5.057424 5.167765 5.469458 5.683470 5.953310 6.104676 1.746814 0.000000 8.044820 2.040129 3.286372 3.892282 3.420894 2.184356 2.656528 1.088808 3.471555 4.153407 4.766990 2.681098 4.503515 4.058294 4.999416 5.602452 5.725674 5.378928 2.625653 6.096604 5.960188 6.479324 4.155856 6.620899 2.436849 2.795900 0.000000 8.852515 2.074263 2.689780 4.196882 4.377263 2.179518 2.754978 1.088942 2.742528 4.137425 5.098572 3.365682 3.969121 2.764026 5.748946 5.757249 4.903501 3.987991 3.263096 4.916394 6.840273 6.848328 3.896715 7.314155 3.152318 2.402455 1.762768 0.000000 6.493296 5.901732 6.642112 7.914533 4.897282 3.504888 2.117842 4.591326 4.037270 1.092675 2.136101 4.108821 4.923500 4.264006 2.762662 3.280341 5.825959 5.283853 6.806049 5.988545 4.100239 4.471291 7.795908 4.784898 2.435977 2.407984 4.684806 4.716376 0.000000 6.479771 5.310872 5.739371 7.270367 4.593992 2.894124 2.159775 4.204339 2.759203 1.091352 2.136297 3.679943 3.495859 2.898205 3.402133 2.609084 4.192894 3.714196 6.358376 4.292987 4.553907 3.993541 6.911708 4.774481 3.062580 2.453759 4.693761 4.276200 1.746946 0.000000 5.786247 3.761540 3.729216 4.691340 2.781547 2.789717 3.985235 3.846847 2.156575 4.122358 3.823076 2.441800 1.082620 3.389635 4.703715 3.269914 2.131901 3.854146 4.354327 3.377819 5.063613 3.754796 4.317576 4.632595 4.626599 4.690326 4.617300 4.479014 5.214365 3.987455 0.000000 8.814183 3.856815 3.894613 5.887474 5.271656 2.705254 2.850513 2.960774 2.158259 3.465773 4.669829 4.133206 3.387705 1.083600 5.757646 5.068008 3.852000 2.131848 5.171605 3.379407 6.927764 6.362667 5.206625 7.172530 3.809351 2.285995 3.798721 2.342375 4.032981 3.002158 4.298425 0.000000 9.248789 2.070412 1.017208 3.166343 4.787922 3.282898 4.581475 2.724578 2.773709 5.590623 6.206402 4.013999 3.183439 2.867860 7.068442 6.299481 3.626786 3.347733 3.098971 3.702790 7.881203 7.193371 2.123459 7.921122 5.208293 4.530862 3.705432 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2.887275 2.152867 3.478129 3.385129 4.214607 2.876213 4.174948 4.445687 5.201136 4.189993 5.095555 5.196651 5.490667 5.703581 5.980381 6.120018 1.757080 0.000000 8.111084 2.049818 3.310998 3.932251 3.435892 2.199724 2.685330 1.088528 3.491626 4.194548 4.819583 2.697169 4.515049 4.090010 5.079035 5.624303 5.743883 5.413468 2.654374 6.124597 6.033979 6.506034 4.193026 6.664901 2.477580 2.812526 0.000000 8.922495 2.078874 2.698450 4.226172 4.397712 2.186801 2.766879 1.088677 2.748191 4.152941 5.133558 3.381261 3.969424 2.783434 5.805370 5.772745 4.910326 4.010520 3.286214 4.932096 6.899872 6.874541 3.919820 7.354047 3.178377 2.402936 1.773055 0.000000 6.544890 5.948330 6.671403 7.984559 4.932608 3.528236 2.128984 4.620491 4.051592 1.094354 2.143549 4.143421 4.962988 4.246415 2.765800 3.301985 5.861848 5.269516 6.880150 5.998951 4.113830 4.497303 7.841465 4.800742 2.457869 2.414202 4.731825 4.727589 0.000000 6.528697 5.328058 5.736354 7.294450 4.595766 2.892964 2.165437 4.214200 2.749774 1.091975 2.142795 3.681438 3.509453 2.869503 3.412592 2.621118 4.209052 3.693754 6.391515 4.292146 4.571445 4.011719 6.916301 4.788040 3.068931 2.469837 4.716646 4.275331 1.755552 0.000000 5.926874 3.751326 3.703401 4.662744 2.799598 2.787690 4.011033 3.842701 2.156945 4.169202 3.908291 2.447505 1.083380 3.398713 4.821586 3.331559 2.143439 3.868193 4.338733 3.392641 5.196671 3.840649 4.282539 4.748511 4.640952 4.707697 4.611913 4.466862 5.263468 4.005217 0.000000 8.866023 3.895223 3.921063 5.934702 5.292896 2.716962 2.844856 2.992259 2.161330 3.437503 4.666868 4.150040 3.397896 1.084257 5.767573 5.063950 3.867626 2.142663 5.220964 3.394289 6.948614 6.373360 5.242224 7.187017 3.816842 2.280314 3.834080 2.372778 3.988478 2.958114 4.303068 0.000000 9.350603 2.083062 1.017957 3.186896 4.830416 3.286482 4.590125 2.736453 2.757300 5.594672 6.244619 4.039057 3.151360 2.864185 7.143646 6.311961 3.592634 3.340987 3.118354 3.681112 7.970335 7.228980 2.138459 7.987383 5.229071 4.525379 3.719452 2.624922 6.461871 5.366615 3.702052 3.256958 0.000000 4.873145 5.910180 6.146158 7.384001 4.150485 3.699857 3.742708 5.249535 3.237432 2.735727 2.151343 3.686751 2.973704 3.945704 3.388904 1.084084 3.504026 4.360515 6.717786 4.170291 3.871616 2.141616 7.041516 3.375205 4.444237 4.468966 5.829019 5.655327 3.580746 2.377601 3.010726 4.590415 5.899020 0.000000 7.458252 5.406056 4.768721 6.083511 5.253489 4.714041 5.787399 5.623762 3.400276 5.672325 5.605703 4.827422 2.147437 3.867583 6.768972 4.709958 1.084173 3.395277 6.134325 2.152971 7.138437 5.206344 5.251240 6.430284 6.654630 6.206200 6.592450 5.886711 6.696917 5.055853 2.456882 4.951781 4.351429 3.890602 0.000000 9.952571 5.506985 4.939230 7.103763 6.910400 4.673701 5.052459 5.082448 3.404007 5.161067 6.159308 5.876098 3.869148 2.146025 7.472764 6.059723 3.394590 1.084256 6.786151 2.155558 8.498431 7.276635 6.057741 8.392012 6.110905 4.647281 6.075520 4.512350 5.752702 4.277626 4.952433 2.458043 3.980048 5.209402 4.295596 0.000000 8.325237 2.116377 3.179748 2.159477 3.387486 3.780550 4.838624 2.862725 4.760431 6.150721 6.291107 3.373251 5.174670 5.682955 6.375540 6.750369 6.354708 6.771627 1.078765 7.069113 6.881937 7.235410 3.166796 7.277679 4.586899 5.233352 2.556489 3.716196 6.875022 6.642761 4.868498 5.788169 4.106358 7.001353 6.903019 7.578985 0.000000 9.369534 6.125611 5.309839 7.178563 6.910884 5.424591 6.197959 6.111555 3.889444 6.081099 6.552674 6.144898 3.401423 3.399764 7.896559 5.926643 2.153347 2.155134 7.172302 1.084225 8.591359 6.807429 6.071470 8.091988 7.241269 6.199310 7.177939 5.919047 6.909930 5.178795 4.286958 4.287790 4.481596 4.925428 2.485090 2.486015 8.047728 0.000000 2.870865 7.526489 8.483351 8.682363 4.365582 5.675046 5.205624 6.776600 6.563755 4.682782 3.414828 4.779886 6.686179 7.624503 2.156114 3.870538 7.818103 8.633385 7.681416 8.723373 1.082977 3.405729 9.109487 2.154193 4.737874 6.198681 6.520370 7.576988 4.846178 5.528480 6.114606 7.830689 8.773255 4.954572 8.144297 9.499866 7.232159 9.646170 0.000000 2.870576 7.260475 7.560088 8.239148 4.507938 5.381142 5.591016 6.866129 5.189061 4.688038 3.414206 4.684244 4.511426 6.189411 3.870578 2.157804 5.010213 6.562264 7.695995 6.039796 3.406607 1.082955 8.139816 2.152322 5.954642 6.528434 7.278011 7.533757 5.415024 4.694712 3.957842 6.907590 7.548056 2.472954 4.905479 7.488386 7.817307 6.660697 4.298069 0.000000 10.197728 3.195934 2.115430 2.160677 5.656766 5.213216 6.703779 4.549277 4.877047 7.731192 8.049448 5.340284 4.695794 5.320358 8.762285 7.932015 4.988592 5.577517 3.167466 5.425254 9.299441 8.515493 1.078757 9.164664 7.130700 6.840059 5.234756 4.778293 8.677731 7.613166 4.771447 5.823473 2.576512 7.607173 5.267576 6.234276 4.192387 5.988762 9.993681 8.665676 0.000000 4.872125 6.238734 7.254876 7.879450 3.999985 4.120205 3.144678 5.137568 5.162831 2.730820 2.155446 3.812297 5.761568 5.950504 1.085163 3.390212 6.948483 7.105199 6.706143 7.549211 2.138976 3.872755 8.146025 3.376107 2.607002 3.977766 4.857600 5.718027 2.648141 3.766474 5.548871 5.891109 7.404835 4.291391 7.574468 7.829818 6.347564 8.538776 2.470184 4.955692 9.093375 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:5.3142,-1.0201,-1.4552;-2.9214,-1.5327,.455;-3.7269,-.8825,-.4211;-3.6896,-2.9934,-1.009;.485,-1.9027,-.252;-.9214,-.0907,1.0168;-.1619,.3983,2.2938;-2.1776,-.869,1.5286;-1.352,1.0652,.1017;.9888,1.3903,2.0486;2.1057,.8374,1.1939;-.0953,-1.0696,.2932;-1.0443,1.0919,-1.2597;-2.1061,2.1121,.6491;2.94,-.1751,1.682;2.2976,1.2839,-.1163;-1.4787,2.1475,-2.0624;-2.5414,3.1633,-.1535;-2.9171,-2.8113,.0632;-2.2279,3.185,-1.5134;3.925,-.7469,.8828;3.2788,.7256,-.9343;-4.1789,-1.7848,-1.2887;4.0753,-.2917,-.424;.2103,-.4844,2.8207;-.8982,.8731,2.9466;-1.8879,-1.6576,2.2208;-2.8546,-.183,2.0348;1.3801,1.6668,3.0324;.5957,2.3034,1.5966;-.4592,.2962,-1.7049;-2.3543,2.1129,1.7046;-3.9012,.1182,-.3536;1.6639,2.0681,-.5144;-1.2268,2.1545,-3.1169;-3.1202,3.9681,.2857;-2.3461,-3.5654,.582;-2.5636,4.006,-2.1369;4.5612,-1.5347,1.267;3.4138,1.0733,-1.951;-4.8508,-1.5286,-2.0928;2.8139,-.5343,2.6981; 0.3470960 0.1436356 0.1285095 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 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= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.62D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 -7.25453788e+00 7.09230420e-01 2.10887596e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011781297 0.002503261 -0.009178386 -0.003418732 -0.006628140 0.007701057 0.014434520 -0.007630930 -0.005555667 -0.004944512 0.013879268 -0.002758303 -0.004923291 0.003020197 -0.001930809 -0.002260768 0.000736021 -0.001737421 0.000541017 -0.002093334 0.006393873 0.000257694 -0.003083691 0.008372094 0.000893138 -0.000244666 -0.000342550 0.002070164 -0.004408084 0.000512280 0.000835939 -0.002171871 0.000738641 0.000591209 -0.000988620 0.000130638 -0.003904739 0.002303498 -0.002115925 0.001623954 -0.001744330 0.004750241 -0.001074495 -0.000327319 0.004621369 0.004151715 -0.001016117 -0.002475843 -0.001021148 0.001590310 -0.004569292 0.004263452 -0.001870926 0.001538032 -0.013571157 0.001239472 0.008061810 0.003677637 -0.000966825 -0.003435723 -0.004181381 0.000230666 0.002755994 0.001953931 -0.000413889 -0.004746997 0.009008040 0.009573161 -0.009366869 0.005918130 -0.001013690 0.004918075 -0.001303672 0.000268246 -0.000184648 0.000922086 0.000327905 -0.000096164 -0.000567896 0.000376111 -0.000045939 0.000675719 0.000109036 -0.000784455 -0.000624474 -0.001036184 0.000850263 0.000675799 0.000678815 -0.000666173 -0.000827967 -0.000028069 0.000769402 -0.000510434 0.000071849 0.000526502 0.000263262 -0.001028574 -0.000022121 0.000838745 0.000489017 -0.000062773 -0.000230951 0.000348784 -0.001346812 0.001254110 -0.000695833 0.000384528 0.000122672 -0.000334254 -0.000255391 0.001076337 -0.000297777 -0.000983207 -0.001068089 0.000282540 -0.000190269 -0.000455750 0.000238958 -0.001027677 0.000440073 -0.000285477 -0.000150126 0.000181412 0.000041485 0.001004741 0.014434520 0.003873069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1414.21403328299 -1414.21440629078 -0.000373007798 -1414.21440809708 -0.000001806299 -1414.21441035139 -0.000002254306 -1414.21441052240 -0.000000171015 -1414.21441056109 -0.000000038686 -1414.21441056447 -0.000000003380 -1414.21441056462 -0.000000000152 -1414.21441056461 0.000000000009 -1414.21441056453 0.000000000081 -1414.21441056477 -0.000000000234 -1414.21441056 11 1.408826744333e+03 -7.540596805118e+03 2.590063245694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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) PT159830.600S 2024-12-24T00:18:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.364473 0.148739 -0.074801 -0.154452 -0.321281 1.505605 -0.453617 -0.646882 0.571849 -0.733131 1.132728 -0.248110 -0.484037 -0.323911 -0.932813 -0.398221 -0.571792 -0.377916 0.017126 -0.136633 -0.614316 -0.650873 0.067801 0.659405 0.200760 0.194018 0.258005 0.264158 0.189270 0.174211 0.168574 0.167589 0.419111 0.165194 0.165882 0.166267 0.229475 0.165983 0.175789 0.175134 0.221616 0.154024 1.00000 -101.56078 -14.48147 -14.47139 -14.37028 -14.33864 -10.30710 -10.30544 -10.27350 -10.26779 -10.24395 -10.23814 -10.21604 -10.20330 -10.19800 -10.19610 -10.19486 -10.19452 -10.19335 -10.19270 -10.19186 -10.19134 -10.18727 -10.18670 -10.18592 -9.47536 -7.23976 -7.23030 -7.22997 -1.17636 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0.15692 0.16111 0.16316 0.16491 0.16827 0.17092 0.17177 0.17499 0.17779 0.17864 0.18172 0.18554 0.18660 0.19448 0.19534 0.19933 0.19969 0.20088 0.20390 0.20610 0.20842 0.20864 0.21427 0.21440 0.21780 0.21954 0.22264 0.22492 0.22698 0.22801 0.23058 0.23267 0.23701 0.23767 0.24085 0.24291 0.24730 0.24879 0.25315 0.25387 0.25650 0.25961 0.26064 0.26303 0.26914 0.26966 0.27368 0.27466 0.27683 0.27763 0.28351 0.28525 0.28923 0.29148 0.29395 0.29806 0.30030 0.30228 0.30407 0.30679 0.30838 0.31255 0.31760 0.32357 0.32982 0.33243 0.33280 0.33443 0.33792 0.34002 0.34861 0.34922 0.35349 0.36165 0.36412 0.36608 0.37121 0.38359 0.39259 0.39833 0.40260 0.41320 0.41932 0.42954 0.44685 0.45318 0.45593 0.47723 0.47848 0.48510 0.49679 0.50929 0.51006 0.51165 0.52265 0.52924 0.53398 0.54008 0.54228 0.54806 0.55876 0.56266 0.57185 0.57368 0.57704 0.57973 0.58262 0.58897 0.59513 0.59706 0.60511 0.60801 0.61388 0.61657 0.62331 0.63259 0.64291 0.64602 0.64702 0.64934 0.65457 0.65803 0.66622 0.67061 0.67555 0.67706 0.68750 0.68826 0.69121 0.69508 0.69748 0.69951 0.70469 0.71088 0.71428 0.71851 0.72444 0.73086 0.73210 0.73623 0.74186 0.74731 0.74997 0.75847 0.76070 0.76991 0.77047 0.77320 0.78139 0.78421 0.79176 0.79545 0.80309 0.80663 0.81677 0.82543 0.83198 0.83353 0.84251 0.84629 0.84990 0.85392 0.85905 0.86145 0.86330 0.86908 0.87426 0.87631 0.87989 0.88887 0.89208 0.89751 0.91300 0.91384 0.92607 0.92868 0.93276 0.93916 0.94744 0.95325 0.95803 0.96152 0.96659 0.96997 0.98215 0.98432 1.00061 1.00639 1.00913 1.01748 1.02365 1.03651 1.04511 1.04847 1.05227 1.06292 1.06722 1.07836 1.08840 1.09087 1.10828 1.11557 1.13012 1.13403 1.13973 1.15144 1.16144 1.17170 1.18335 1.18962 1.19902 1.21031 1.22257 1.22712 1.24359 1.25310 1.28063 1.28092 1.29184 1.29335 1.30596 1.30739 1.31398 1.31964 1.33430 1.37665 1.38565 1.39209 1.39865 1.44040 1.45572 1.46485 1.47602 1.48647 1.50071 1.50688 1.51176 1.51951 1.52386 1.53912 1.54445 1.55456 1.55894 1.56432 1.57148 1.57219 1.57462 1.58653 1.59653 1.60826 1.61757 1.62020 1.62713 1.63686 1.64257 1.64965 1.65480 1.65927 1.66299 1.66664 1.66962 1.69224 1.69903 1.70116 1.70371 1.72103 1.72581 1.73033 1.73308 1.73913 1.75000 1.75194 1.75778 1.76118 1.77088 1.77515 1.78041 1.79257 1.79362 1.80772 1.80898 1.82332 1.83566 1.84393 1.85015 1.86324 1.88609 1.89165 1.90387 1.91718 1.92275 1.92709 1.93306 1.93696 1.94739 1.95053 1.95499 1.96187 1.97229 1.97334 1.98527 1.99198 2.00879 2.01249 2.01448 2.03572 2.05456 2.06889 2.07524 2.07929 2.08537 2.09155 2.09650 2.10465 2.12132 2.13435 2.14719 2.16685 2.18743 2.19578 2.20164 2.22314 2.23312 2.25779 2.26671 2.27089 2.28469 2.28745 2.29039 2.30469 2.32779 2.32951 2.33436 2.35965 2.36578 2.38469 2.40120 2.40458 2.41212 2.41856 2.42848 2.43447 2.44113 2.44689 2.45566 2.46269 2.50182 2.51325 2.52754 2.53879 2.55126 2.58102 2.58931 2.60068 2.60880 2.62471 2.62674 2.63536 2.63972 2.64268 2.65619 2.67307 2.67807 2.68007 2.69671 2.71907 2.72193 2.73505 2.74255 2.74508 2.75425 2.75856 2.76580 2.77410 2.77675 2.78478 2.79149 2.80253 2.81200 2.81642 2.81987 2.83331 2.83800 2.84308 2.85379 2.85842 2.86930 2.87577 2.88723 2.89102 2.89560 2.90016 2.90530 2.91742 2.91954 2.93625 2.94498 2.95121 2.95660 2.96940 2.98345 3.00416 3.01190 3.02232 3.03351 3.07784 3.09107 3.09940 3.10610 3.12020 3.12941 3.14047 3.16844 3.18132 3.20270 3.22006 3.25042 3.26793 3.28657 3.31783 3.36157 3.36821 3.39614 3.41938 3.47055 3.49388 3.51311 3.52284 3.52870 3.56382 3.58087 3.60800 3.63218 3.66042 3.68682 3.73539 3.73809 3.77802 3.79262 3.80684 3.81109 3.85109 3.86006 3.88990 3.92512 3.97881 4.00001 4.02452 4.04012 4.05917 4.09096 4.11180 4.14796 4.15130 4.15543 4.17197 4.19365 4.25340 4.32914 4.39695 4.44161 4.70393 4.73248 4.82097 4.83437 4.83982 5.11790 5.42329 9.77661 23.58312 23.63228 23.78468 23.83008 23.87453 23.88660 23.90020 23.92486 23.95703 23.96245 23.96886 23.99029 24.06279 24.06713 24.08319 24.09488 24.17330 24.17967 24.37658 25.85308 26.11785 26.63051 35.42674 35.48279 35.62770 35.90631 215.76931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.369347 0.153242 -0.080012 -0.158809 -0.331676 1.435870 -0.410183 -0.642020 0.580826 -0.736829 1.144550 -0.185034 -0.498228 -0.328895 -0.948071 -0.410295 -0.596537 -0.372381 0.015831 -0.143144 -0.625771 -0.656375 0.064123 0.675754 0.199597 0.193432 0.258780 0.263040 0.189738 0.175883 0.171314 0.169488 0.419738 0.168971 0.167695 0.168239 0.232148 0.167902 0.178676 0.177561 0.225290 0.157228 1.00000 -7.35529012e+00 7.41731982e-01 2.18664127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.6953 1.8853 5.5579 19.5948 -105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804 16.0170 -15.8743 -0.1427 4.5234 5.8725 -12.7804 -309.6095 24.4347 13.6851 -41.1983 -5.6864 5.7122 -37.0822 7.2212 25.0583 -0.7722 -7195.5142 -2544.9224 -1415.4232 17.7601 267.5058 -150.2828 -149.6985 18.0271 -36.0394 -1677.1503 -1372.7912 -651.8987 -65.0217 -58.7075 -3.0816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1414.2144106 4.407E-9 8.36E-6 0.6991293,-3.970664,3.2715347,14.7820808,-3.5983943,4.0343542 C01 [X(C19H18Cl1N4)] 6.2114915 2.5722543 3.7726304 -0.000002200 -0.000009560 0.000000587 -0.000012033 0.000006018 -0.000000053 -0.000024111 -0.000002500 -0.000023049 -0.000012305 -0.000007664 0.000011049 -0.000000368 -0.000012704 0.000011205 0.000016576 -0.000018339 -0.000006167 0.000006738 0.000011851 -0.000013018 -0.000001095 -0.000002040 -0.000003787 -0.000000941 0.000008166 0.000006378 0.000008122 -0.000003101 0.000002508 0.000007647 -0.000004693 0.000002255 -0.000019214 0.000001065 -0.000005195 -0.000002091 0.000014220 0.000006566 -0.000005063 0.000018224 0.000003494 0.000005566 -0.000009542 0.000000534 0.000004735 -0.000006511 -0.000002903 -0.000005056 0.000010651 -0.000006933 0.000006828 0.000013206 -0.000013808 0.000009058 0.000006568 0.000009930 0.000006056 0.000003611 -0.000003332 -0.000001828 -0.000008614 0.000001057 0.000000980 -0.000001233 -0.000007010 -0.000003121 -0.000000410 0.000015681 0.000001042 -0.000006432 -0.000003162 -0.000000427 -0.000011238 0.000006261 0.000001294 -0.000005798 -0.000001447 0.000000718 -0.000005417 0.000008915 -0.000002720 0.000002680 -0.000002083 0.000012524 -0.000007377 -0.000007549 0.000006865 -0.000004756 -0.000004441 -0.000009322 0.000001387 -0.000000055 -0.000001454 0.000001167 0.000007105 0.000009161 0.000015615 0.000015137 0.000004829 0.000000250 -0.000003563 -0.000005158 0.000011466 -0.000001454 0.000004957 0.000010007 -0.000005136 -0.000009988 -0.000007215 0.000006273 0.000002330 0.000016729 -0.000003437 0.000006141 -0.000013545 0.000002419 0.000003041 -0.000001236 -0.000000705 -0.000016342 0.000006499 -0.000000663 0.000009632 -0.000009454 0.000001595 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1796,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization fenbuconazole CONF25 octanol EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1797,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; Optimization fenbuconazole CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7688 1.3562 1.465 1.3374 1.3309 1.018 1.334 1.3335 1.1525 1.5641 1.5639 1.5359 1.4711 1.5389 1.0933 1.0926 1.0885 1.0887 1.3961 1.4015 1.5113 1.0944 1.092 1.3998 1.3974 1.3954 1.0834 1.3924 1.0843 1.3914 1.0852 1.394 1.0841 1.3925 1.0842 1.3958 1.0843 1.0788 1.0842 1.392 1.083 1.3892 1.083 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 123.9046 105.7239 130.2555 107.3245 122.0122 130.6632 104.9116 106.1668 112.7827 109.6909 110.1418 106.313 111.4159 115.7538 107.8362 107.244 110.04 108.6058 106.9938 113.1685 105.8389 108.0835 110.7856 109.76 109.0506 122.2525 118.704 119.0265 114.0127 106.6801 109.6199 109.6687 109.7496 106.8288 120.5272 120.988 118.4366 120.4543 120.3785 119.1658 120.464 120.2594 119.2764 121.26 119.7842 118.9515 121.2555 119.6811 119.0562 120.2831 119.4777 120.2391 120.2066 119.5906 120.2017 111.3543 121.9476 126.698 119.565 120.2707 120.1641 118.7696 120.7335 120.4964 118.7697 120.6662 120.5629 110.6831 122.4369 126.8798 119.2246 119.2807 121.494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 5 5 12 12 6 6 4 4 -1 -2 176.051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.9166 -3.165 0.4783 -179.6033 -75.395 163.095 46.38 100.111 -21.399 -138.114 -0.4979 179.586 -176.624 3.4599 -0.3061 179.5656 179.7851 -0.3432 0.3132 -179.7755 0.003 -179.8616 -170.2609 66.035 -48.8846 -49.5557 -173.2597 71.8206 75.2601 -48.444 -163.3637 -173.2453 -54.561 65.925 64.3584 -176.9573 -56.4714 -56.4773 62.207 -177.307 127.6733 -53.8415 -113.9206 64.5646 3.8043 -177.7106 -61.3827 177.4097 62.0897 61.1624 -60.0453 -175.3652 177.9739 56.7662 -58.5537 178.6446 -1.7787 0.1641 179.7408 -178.5582 1.6246 -0.0233 -179.8406 -68.9315 108.5033 50.6016 -131.9635 167.6664 -14.8988 176.3886 -2.8481 -1.1106 179.6526 -176.4126 2.6008 1.0747 -179.9119 -0.1789 179.7221 -179.7607 0.1403 -0.1039 -179.7307 179.7151 0.0883 0.1771 -179.5676 179.4201 -0.3247 -0.1066 179.4904 -179.1261 0.471 0.0503 179.8821 -179.8499 -0.0181 0.0903 -179.7417 179.7148 -0.1172 -179.4631 0.8366 0.2823 -179.418 179.4285 -0.8713 -0.1689 179.5312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00375 0.00430 0.00558 0.00821 0.01005 0.01101 0.01290 0.01575 0.01664 0.01722 0.01739 0.01755 0.01768 0.01974 0.02105 0.02247 0.02373 0.02405 0.02471 0.02574 0.02599 0.02645 0.02682 0.02854 0.02869 0.02898 0.02906 0.02908 0.03862 0.04165 0.04324 0.04409 0.04830 0.05140 0.05507 0.06063 0.06354 0.06716 0.07401 0.07704 0.08090 0.08224 0.08468 0.08765 0.10869 0.10943 0.11222 0.11297 0.11479 0.11545 0.11763 0.11835 0.11852 0.12162 0.12396 0.12572 0.13177 0.13597 0.13984 0.15139 0.17677 0.17915 0.18452 0.18705 0.19235 0.19394 0.19406 0.19871 0.20354 0.20904 0.22884 0.23376 0.24886 0.25151 0.25653 0.25983 0.26817 0.27080 0.28653 0.29330 0.29501 0.31031 0.32463 0.32983 0.33206 0.33745 0.33834 0.34064 0.34820 0.35350 0.35440 0.35633 0.35657 0.35738 0.35822 0.35974 0.36123 0.36259 0.37401 0.37582 0.37869 0.38423 0.40922 0.41211 0.41465 0.41893 0.42846 0.44306 0.46121 0.46182 0.46377 0.46426 0.47180 0.49671 0.50235 0.50427 0.51994 0.58394 0.59934 1.24773 Angle between quadratic step and forces= 71.39 degrees. 1 2 0.00029177 0.00000006 0.00000006 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.34260 2.56283 2.76853 2.52724 2.51498 1.92366 2.52093 2.51993 2.17784 2.95580 2.95528 2.90246 2.78003 2.90809 2.06607 2.06468 2.05702 2.05730 2.63816 2.64847 2.85585 2.06803 2.06353 2.64516 2.64072 2.63693 2.04729 2.63128 2.04895 2.62929 2.05066 2.63435 2.04862 2.63153 2.04879 2.63765 2.04895 2.03857 2.04889 2.63049 2.04653 2.62514 2.04649 2.03855 2.16254 1.84523 2.27339 1.87317 2.12951 2.28050 1.83105 1.85296 1.96843 1.91447 1.92234 1.85551 1.94457 2.02028 1.88210 1.87176 1.92056 1.89553 1.86739 1.97516 1.84724 1.88641 1.93357 1.91567 1.90329 2.13371 2.07178 2.07740 1.98990 1.86192 1.91323 1.91408 1.91549 1.86451 2.10360 2.11164 2.06711 2.10232 2.10100 2.07984 2.10249 2.09892 2.08177 2.11639 2.09063 2.07610 2.11631 2.08883 2.07792 2.09934 2.08528 2.09857 2.09800 2.08725 2.09792 1.94350 2.12839 2.21130 2.08680 2.09912 2.09726 2.07292 2.10720 2.10306 2.07292 2.10602 2.10422 1.93178 2.13693 2.21447 2.08086 2.08184 2.12047 3.07267 3.09374 3.08778 -0.05524 0.00835 -3.13467 -1.31589 2.84654 0.80948 1.74727 -0.37348 -2.41054 -0.00869 3.13437 -3.08267 0.06039 -0.00534 3.13401 3.13784 -0.00599 0.00547 -3.13768 0.00005 -3.13918 -2.97161 1.15253 -0.85320 -0.86491 -3.02395 1.25351 1.31354 -0.84551 -2.85123 -3.02370 -0.95227 1.15061 1.12327 -3.08849 -0.98561 -0.98571 1.08572 -3.09459 2.22832 -0.93971 -1.98829 1.12686 0.06640 -3.10164 -1.07133 3.09638 1.08367 1.06749 -1.04799 -3.06070 3.10623 0.99076 -1.02195 3.11794 -0.03104 0.00286 3.13707 -3.11643 0.02835 -0.00041 -3.13881 -1.20308 1.89374 0.88317 -2.30320 2.92633 -0.26003 3.07856 -0.04971 -0.01938 3.13553 -3.07898 0.04539 0.01876 -3.14006 -0.00312 3.13674 -3.13742 0.00245 -0.00181 -3.13689 3.13662 0.00154 0.00309 -3.13405 3.13147 -0.00567 -0.00186 3.13270 -3.12634 0.00822 0.00088 3.13954 -3.13897 -0.00032 0.00158 -3.13709 3.13662 -0.00205 -3.13222 0.01460 0.00493 -3.13143 3.13162 -0.01521 -0.00295 3.13341 0.00000 0.00001 0.00000 -0.00001 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0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00000 0.00006 0.00004 -0.00010 -0.00011 0.00004 0.00007 -0.00001 0.00006 0.00006 -0.00003 -0.00003 -0.00005 0.00005 -0.00000 -0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00013 -0.00011 0.00017 -0.00115 0.00009 -0.00123 0.00042 0.00031 0.00038 0.00052 0.00041 0.00047 -0.00002 -0.00015 -0.00010 -0.00023 -0.00014 0.00004 0.00133 0.00151 -0.00006 0.00007 0.00012 -0.00006 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00008 -0.00000 -0.00003 -0.00012 -0.00005 -0.00008 0.00005 -0.00006 0.00009 -0.00003 0.00011 -0.00001 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00008 -0.00005 -0.00015 -0.00021 -0.00004 -0.00009 0.00017 0.00019 0.00005 0.00008 0.00026 0.00024 0.00029 0.00028 0.00023 0.00021 -0.00002 0.00004 -0.00000 0.00005 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00004 0.00009 0.00002 0.00006 -0.00002 -0.00007 -0.00005 -0.00010 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00006 0.00004 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00000 0.00006 0.00004 -0.00010 -0.00011 0.00004 0.00007 -0.00001 0.00006 0.00006 -0.00003 -0.00003 -0.00005 0.00005 -0.00000 -0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00013 -0.00011 0.00017 -0.00115 0.00009 -0.00123 0.00042 0.00031 0.00038 0.00052 0.00041 0.00047 -0.00002 -0.00015 -0.00010 -0.00023 -0.00014 0.00004 0.00133 0.00151 -0.00006 0.00007 0.00012 -0.00006 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00008 -0.00000 -0.00003 -0.00012 -0.00005 -0.00008 0.00005 -0.00006 0.00009 -0.00003 0.00011 -0.00001 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00008 -0.00005 -0.00015 -0.00021 -0.00004 -0.00009 0.00017 0.00019 0.00005 0.00008 0.00026 0.00024 0.00029 0.00028 0.00023 0.00021 -0.00002 0.00004 -0.00000 0.00005 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00004 0.00009 0.00002 0.00006 -0.00002 -0.00007 -0.00005 -0.00010 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 3.34261 2.56285 2.76856 2.52724 2.51495 1.92366 2.52091 2.51993 2.17783 2.95577 2.95531 2.90240 2.78007 2.90811 2.06609 2.06468 2.05703 2.05730 2.63816 2.64847 2.85587 2.06803 2.06354 2.64517 2.64073 2.63694 2.04731 2.63130 2.04897 2.62931 2.05067 2.63437 2.04863 2.63156 2.04879 2.63765 2.04895 2.03858 2.04889 2.63050 2.04653 2.62515 2.04649 2.03856 2.16256 1.84521 2.27339 1.87317 2.12957 2.28044 1.83105 1.85303 1.96847 1.91437 1.92223 1.85555 1.94464 2.02028 1.88215 1.87182 1.92053 1.89549 1.86735 1.97521 1.84724 1.88637 1.93364 1.91564 1.90325 2.13371 2.07175 2.07743 1.98990 1.86194 1.91326 1.91408 1.91548 1.86446 2.10360 2.11165 2.06709 2.10231 2.10099 2.07986 2.10248 2.09889 2.08181 2.11639 2.09061 2.07611 2.11632 2.08883 2.07792 2.09933 2.08527 2.09858 2.09801 2.08725 2.09792 1.94352 2.12837 2.21130 2.08680 2.09913 2.09724 2.07292 2.10719 2.10307 2.07292 2.10601 2.10423 1.93178 2.13694 2.21446 2.08086 2.08185 2.12046 3.07280 3.09363 3.08794 -0.05639 0.00844 -3.13589 -1.31547 2.84686 0.80986 1.74778 -0.37308 -2.41007 -0.00871 3.13422 -3.08277 0.06016 -0.00548 3.13405 3.13918 -0.00448 0.00540 -3.13760 0.00018 -3.13924 -2.97156 1.15258 -0.85315 -0.86493 -3.02397 1.25349 1.31356 -0.84548 -2.85121 -3.02375 -0.95225 1.15060 1.12319 -3.08849 -0.98564 -0.98584 1.08567 -3.09467 2.22837 -0.93978 -1.98820 1.12683 0.06650 -3.10164 -1.07134 3.09635 1.08367 1.06752 -1.04798 -3.06066 3.10617 0.99067 -1.02201 3.11778 -0.03125 0.00283 3.13698 -3.11626 0.02855 -0.00036 -3.13873 -1.20282 1.89398 0.88346 -2.30292 2.92656 -0.25982 3.07854 -0.04967 -0.01939 3.13558 -3.07896 0.04540 0.01877 -3.14006 -0.00313 3.13676 -3.13737 0.00252 -0.00183 -3.13689 3.13657 0.00152 0.00310 -3.13402 3.13142 -0.00570 -0.00188 3.13269 -3.12634 0.00822 0.00092 3.13962 -3.13896 -0.00025 0.00155 -3.13716 3.13657 -0.00214 -3.13224 0.01459 0.00489 -3.13146 3.13164 -0.01519 -0.00293 3.13342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001231 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.128147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7688 1.3562 1.465 1.3374 1.3309 1.018 1.334 1.3335 1.1525 1.5641 1.5639 1.5359 1.4711 1.5389 1.0933 1.0926 1.0885 1.0887 1.3961 1.4015 1.5113 1.0944 1.092 1.3998 1.3974 1.3954 1.0834 1.3924 1.0843 1.3914 1.0852 1.394 1.0841 1.3925 1.0842 1.3958 1.0843 1.0788 1.0842 1.392 1.083 1.3892 1.083 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 123.9046 105.7239 130.2555 107.3245 122.0122 130.6632 104.9116 106.1668 112.7827 109.6909 110.1418 106.313 111.4159 115.7538 107.8362 107.244 110.04 108.6058 106.9938 113.1685 105.8389 108.0835 110.7856 109.76 109.0506 122.2525 118.704 119.0265 114.0127 106.6801 109.6199 109.6687 109.7496 106.8288 120.5272 120.988 118.4366 120.4543 120.3785 119.1658 120.464 120.2594 119.2764 121.26 119.7842 118.9515 121.2555 119.6811 119.0562 120.2831 119.4777 120.2391 120.2066 119.5906 120.2017 111.3543 121.9476 126.698 119.565 120.2707 120.1641 118.7696 120.7335 120.4964 118.7697 120.6662 120.5629 110.6831 122.4369 126.8798 119.2246 119.2807 121.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 5 12 6 4 -1 176.051 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.9166 -3.165 0.4783 -179.6033 -75.395 163.095 46.38 100.111 -21.399 -138.114 -0.4979 179.586 -176.624 3.4599 -0.3061 179.5656 179.7851 -0.3432 0.3132 -179.7755 0.003 -179.8616 -170.2609 66.035 -48.8846 -49.5557 -173.2597 71.8206 75.2601 -48.444 -163.3637 -173.2453 -54.561 65.925 64.3584 -176.9573 -56.4714 -56.4773 62.207 -177.307 127.6733 -53.8415 -113.9206 64.5646 3.8043 -177.7106 -61.3827 177.4097 62.0897 61.1624 -60.0453 -175.3652 177.9739 56.7662 -58.5537 178.6446 -1.7787 0.1641 179.7408 -178.5582 1.6246 -0.0233 -179.8406 -68.9315 108.5033 50.6016 -131.9635 167.6664 -14.8988 176.3886 -2.8481 -1.1106 179.6526 -176.4126 2.6008 1.0747 -179.9119 -0.1789 179.7221 -179.7607 0.1403 -0.1039 -179.7307 179.7151 0.0883 0.1771 -179.5676 179.4201 -0.3247 -0.1066 179.4904 -179.1261 0.471 0.0503 179.8821 -179.8499 -0.0181 0.0903 -179.7417 179.7148 -0.1172 -179.4631 0.8366 0.2823 -179.418 179.4285 -0.8713 -0.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 668 A 644 A 644 1025 668 88 88 2127.5497109066 42 42 42 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 -0.0531977472 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.469776 0.000000 9.101119 1.356192 0.000000 9.228319 2.206222 2.191586 0.000000 5.054551 3.498585 4.336973 4.380592 0.000000 6.771837 2.528806 3.250465 4.493641 2.621317 0.000000 6.786393 3.837235 4.660500 5.903979 3.492060 1.564142 0.000000 8.065557 1.465042 2.490425 3.638562 3.365775 1.563869 2.500879 0.000000 7.156216 3.055630 3.115621 4.813595 3.508338 1.535914 2.581891 2.541442 0.000000 6.065987 5.135393 5.788117 7.103011 4.048526 2.628019 1.538895 3.924331 3.061862 0.000000 4.556561 5.606688 6.291721 7.287905 3.496528 3.171148 2.558297 4.622827 3.633269 1.511253 0.000000 5.685284 2.868344 3.705913 4.279718 1.152463 1.471127 2.482220 2.429473 2.484615 3.210504 3.048304 0.000000 6.703021 3.654071 3.434771 4.873412 3.510313 2.568372 3.726567 3.592290 1.396055 3.894539 4.000999 2.825665 0.000000 8.324688 3.739860 3.569293 5.596699 4.862564 2.528042 3.069465 3.108939 1.401512 3.472392 4.434096 3.780592 2.410796 0.000000 4.024013 6.140383 7.026452 7.689995 3.571032 3.919174 3.213276 5.166685 4.738868 2.528285 1.399759 3.455690 5.112139 5.635699 0.000000 4.025018 5.957973 6.409442 7.412076 3.668594 3.679076 3.555590 5.231462 3.662677 2.532043 1.397411 3.381192 3.537383 4.545860 2.403114 0.000000 7.519717 4.686419 4.114491 5.694431 4.851572 3.847322 4.875443 4.741670 2.422988 4.854051 5.016754 4.220444 1.395402 2.783445 6.240151 4.335169 0.000000 8.994826 4.750485 4.224413 6.321064 5.902010 3.818743 4.392745 4.384250 2.425250 4.522679 5.368546 4.909212 2.784922 1.392411 6.675305 5.191350 2.409457 0.000000 8.559766 1.337359 2.147284 1.334020 3.535428 3.506313 4.782104 2.543038 4.180783 6.070526 6.310368 3.324070 4.526932 5.024057 6.623916 6.633006 5.583686 5.990401 0.000000 8.635415 5.158680 4.470385 6.368947 5.902186 4.340428 5.150588 5.068681 2.805222 5.124022 5.623270 5.090496 2.417872 2.417158 6.943192 5.103603 1.392547 1.395784 6.238335 0.000000 2.733251 6.904569 7.763362 8.161331 3.802278 4.892439 4.472743 6.137849 5.633875 3.814223 2.432384 4.076069 5.715413 6.678517 1.391362 2.787572 6.800833 7.627460 7.193608 7.685040 0.000000 2.731683 6.743279 7.206140 7.899020 3.896022 4.702613 4.729273 6.195192 4.757375 3.818834 2.432615 4.014189 4.350774 5.781554 2.787629 1.394040 5.091901 6.358179 7.203762 6.058651 2.426478 0.000000 9.525341 2.164582 1.330868 1.333490 4.779135 4.335531 5.808296 3.575097 4.248239 6.922668 7.248150 4.437312 4.254661 4.820552 7.880022 7.262016 4.832516 5.334294 2.115025 5.343803 8.453710 7.876834 0.000000 1.768828 7.160098 7.824574 8.242315 3.939024 5.204214 5.081057 6.576106 5.619043 4.297656 2.787782 4.302769 5.368783 6.718632 2.395376 2.395246 6.283373 7.469372 7.448551 7.280441 1.391994 1.389163 8.432647 0.000000 6.679847 4.062313 5.115569 6.014214 3.395372 2.165520 1.093316 2.742088 3.497813 2.171783 2.826014 2.612242 4.550672 4.101561 2.973853 4.013691 5.798616 5.451893 4.774810 6.180083 4.198030 4.997959 6.151636 5.050156 0.000000 7.845702 4.011069 4.735508 6.195846 4.455295 2.157196 1.092583 2.584984 2.887275 2.152867 3.478129 3.385129 4.214607 2.876213 4.174948 4.445687 5.201136 4.189993 5.095555 5.196651 5.490667 5.703581 5.980381 6.120018 1.757080 0.000000 8.111084 2.049818 3.310998 3.932251 3.435892 2.199724 2.685330 1.088528 3.491626 4.194548 4.819583 2.697169 4.515049 4.090010 5.079035 5.624303 5.743883 5.413468 2.654374 6.124597 6.033979 6.506034 4.193026 6.664901 2.477580 2.812526 0.000000 8.922495 2.078874 2.698450 4.226172 4.397712 2.186801 2.766879 1.088677 2.748191 4.152941 5.133558 3.381261 3.969424 2.783434 5.805370 5.772745 4.910326 4.010520 3.286214 4.932096 6.899872 6.874541 3.919820 7.354047 3.178377 2.402936 1.773055 0.000000 6.544890 5.948330 6.671403 7.984559 4.932608 3.528236 2.128984 4.620491 4.051592 1.094354 2.143549 4.143421 4.962988 4.246415 2.765800 3.301985 5.861848 5.269516 6.880150 5.998951 4.113830 4.497303 7.841465 4.800742 2.457869 2.414202 4.731825 4.727589 0.000000 6.528697 5.328058 5.736354 7.294450 4.595766 2.892964 2.165437 4.214200 2.749774 1.091975 2.142795 3.681438 3.509453 2.869503 3.412592 2.621118 4.209052 3.693754 6.391515 4.292146 4.571445 4.011719 6.916301 4.788040 3.068931 2.469837 4.716646 4.275331 1.755552 0.000000 5.926874 3.751326 3.703401 4.662744 2.799598 2.787690 4.011033 3.842701 2.156945 4.169202 3.908291 2.447505 1.083380 3.398713 4.821586 3.331559 2.143439 3.868193 4.338733 3.392641 5.196671 3.840649 4.282539 4.748511 4.640952 4.707697 4.611913 4.466862 5.263468 4.005217 0.000000 8.866023 3.895223 3.921063 5.934702 5.292896 2.716962 2.844856 2.992259 2.161330 3.437503 4.666868 4.150040 3.397896 1.084257 5.767573 5.063950 3.867626 2.142663 5.220964 3.394289 6.948614 6.373360 5.242224 7.187017 3.816842 2.280314 3.834080 2.372778 3.988478 2.958114 4.303068 0.000000 9.350603 2.083062 1.017957 3.186896 4.830416 3.286482 4.590125 2.736453 2.757300 5.594672 6.244619 4.039057 3.151360 2.864185 7.143646 6.311961 3.592634 3.340987 3.118354 3.681112 7.970335 7.228980 2.138459 7.987383 5.229071 4.525379 3.719452 2.624922 6.461871 5.366615 3.702052 3.256958 0.000000 4.873145 5.910180 6.146158 7.384001 4.150485 3.699857 3.742708 5.249535 3.237432 2.735727 2.151343 3.686751 2.973704 3.945704 3.388904 1.084084 3.504026 4.360515 6.717786 4.170291 3.871616 2.141616 7.041516 3.375205 4.444237 4.468966 5.829019 5.655327 3.580746 2.377601 3.010726 4.590415 5.899020 0.000000 7.458252 5.406056 4.768721 6.083511 5.253489 4.714041 5.787399 5.623762 3.400276 5.672325 5.605703 4.827422 2.147437 3.867583 6.768972 4.709958 1.084173 3.395277 6.134325 2.152971 7.138437 5.206344 5.251240 6.430284 6.654630 6.206200 6.592450 5.886711 6.696917 5.055853 2.456882 4.951781 4.351429 3.890602 0.000000 9.952571 5.506985 4.939230 7.103763 6.910400 4.673701 5.052459 5.082448 3.404007 5.161067 6.159308 5.876098 3.869148 2.146025 7.472764 6.059723 3.394590 1.084256 6.786151 2.155558 8.498431 7.276635 6.057741 8.392012 6.110905 4.647281 6.075520 4.512350 5.752702 4.277626 4.952433 2.458043 3.980048 5.209402 4.295596 0.000000 8.325237 2.116377 3.179748 2.159477 3.387486 3.780550 4.838624 2.862725 4.760431 6.150721 6.291107 3.373251 5.174670 5.682955 6.375540 6.750369 6.354708 6.771627 1.078765 7.069113 6.881937 7.235410 3.166796 7.277679 4.586899 5.233352 2.556489 3.716196 6.875022 6.642761 4.868498 5.788169 4.106358 7.001353 6.903019 7.578985 0.000000 9.369534 6.125611 5.309839 7.178563 6.910884 5.424591 6.197959 6.111555 3.889444 6.081099 6.552674 6.144898 3.401423 3.399764 7.896559 5.926643 2.153347 2.155134 7.172302 1.084225 8.591359 6.807429 6.071470 8.091988 7.241269 6.199310 7.177939 5.919047 6.909930 5.178795 4.286958 4.287790 4.481596 4.925428 2.485090 2.486015 8.047728 0.000000 2.870865 7.526489 8.483351 8.682363 4.365582 5.675046 5.205624 6.776600 6.563755 4.682782 3.414828 4.779886 6.686179 7.624503 2.156114 3.870538 7.818103 8.633385 7.681416 8.723373 1.082977 3.405729 9.109487 2.154193 4.737874 6.198681 6.520370 7.576988 4.846178 5.528480 6.114606 7.830689 8.773255 4.954572 8.144297 9.499866 7.232159 9.646170 0.000000 2.870576 7.260475 7.560088 8.239148 4.507938 5.381142 5.591016 6.866129 5.189061 4.688038 3.414206 4.684244 4.511426 6.189411 3.870578 2.157804 5.010213 6.562264 7.695995 6.039796 3.406607 1.082955 8.139816 2.152322 5.954642 6.528434 7.278011 7.533757 5.415024 4.694712 3.957842 6.907590 7.548056 2.472954 4.905479 7.488386 7.817307 6.660697 4.298069 0.000000 10.197728 3.195934 2.115430 2.160677 5.656766 5.213216 6.703779 4.549277 4.877047 7.731192 8.049448 5.340284 4.695794 5.320358 8.762285 7.932015 4.988592 5.577517 3.167466 5.425254 9.299441 8.515493 1.078757 9.164664 7.130700 6.840059 5.234756 4.778293 8.677731 7.613166 4.771447 5.823473 2.576512 7.607173 5.267576 6.234276 4.192387 5.988762 9.993681 8.665676 0.000000 4.872125 6.238734 7.254876 7.879450 3.999985 4.120205 3.144678 5.137568 5.162831 2.730820 2.155446 3.812297 5.761568 5.950504 1.085163 3.390212 6.948483 7.105199 6.706143 7.549211 2.138976 3.872755 8.146025 3.376107 2.607002 3.977766 4.857600 5.718027 2.648141 3.766474 5.548871 5.891109 7.404835 4.291391 7.574468 7.829818 6.347564 8.538776 2.470184 4.955692 9.093375 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:5.3142,-1.0201,-1.4552;-2.9214,-1.5327,.455;-3.7269,-.8825,-.4211;-3.6896,-2.9934,-1.009;.485,-1.9027,-.252;-.9214,-.0907,1.0168;-.1619,.3983,2.2938;-2.1776,-.869,1.5286;-1.352,1.0652,.1017;.9888,1.3903,2.0486;2.1057,.8374,1.1939;-.0953,-1.0696,.2932;-1.0443,1.0919,-1.2597;-2.1061,2.1121,.6491;2.94,-.1751,1.682;2.2976,1.2839,-.1163;-1.4787,2.1475,-2.0624;-2.5414,3.1633,-.1535;-2.9171,-2.8113,.0632;-2.2279,3.185,-1.5134;3.925,-.7469,.8828;3.2788,.7256,-.9343;-4.1789,-1.7848,-1.2887;4.0753,-.2917,-.424;.2103,-.4844,2.8207;-.8982,.8731,2.9466;-1.8879,-1.6576,2.2208;-2.8546,-.183,2.0348;1.3801,1.6668,3.0324;.5957,2.3034,1.5966;-.4592,.2962,-1.7049;-2.3543,2.1129,1.7046;-3.9012,.1182,-.3536;1.6639,2.0681,-.5144;-1.2268,2.1545,-3.1169;-3.1202,3.9681,.2857;-2.3461,-3.5654,.582;-2.5636,4.006,-2.1369;4.5612,-1.5347,1.267;3.4138,1.0733,-1.951;-4.8508,-1.5286,-2.0928;2.8139,-.5343,2.6981; 0.3470960 0.1436356 0.1285095 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= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.62D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21441056460 -1414.21441056 1 1.408826744095e+03 -7.540596803795e+03 2.590063244609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12965 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 2.72D+02 5.40D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 5.10D+01 9.47D-01. 126 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 5.01D-01 5.43D-02. 126 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 1.89D-03 3.69D-03. 126 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 5.11D-06 1.60D-04. 121 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 9.98D-09 7.84D-06. 38 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 1.48D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 1.99D-14 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 792 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.717 -59.003 332.600 -16.523 -4.288 341.403 341.712 -77.658 387.643 -25.235 0.026 408.472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT107629.100S 2024-12-24T04:06:28.000 -101.56078 -14.48147 -14.47139 -14.37028 -14.33864 -10.30710 -10.30544 -10.27350 -10.26779 -10.24395 -10.23814 -10.21604 -10.20330 -10.19800 -10.19610 -10.19486 -10.19452 -10.19335 -10.19270 -10.19186 -10.19134 -10.18727 -10.18670 -10.18592 -9.47536 -7.23976 -7.23030 -7.22997 -1.17636 -0.98579 -0.95056 -0.93823 -0.90046 -0.89455 -0.86012 -0.84844 -0.79436 -0.77621 -0.77019 -0.76597 -0.74727 -0.72080 -0.71247 -0.69992 -0.65468 -0.63423 -0.62903 -0.62536 -0.61472 -0.59042 -0.56108 -0.55943 -0.55287 -0.53566 -0.51760 -0.50899 -0.49685 -0.49354 -0.48301 -0.47759 -0.46952 -0.46807 -0.45556 -0.44707 -0.44361 -0.43844 -0.42733 -0.41831 -0.41094 -0.40020 -0.39599 -0.39149 -0.38355 -0.37481 -0.37424 -0.36588 -0.36409 -0.36220 -0.35632 -0.35327 -0.35023 -0.34378 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2.08537 2.09155 2.09650 2.10465 2.12132 2.13435 2.14719 2.16685 2.18743 2.19578 2.20164 2.22314 2.23312 2.25779 2.26671 2.27089 2.28469 2.28745 2.29039 2.30469 2.32779 2.32951 2.33436 2.35965 2.36578 2.38469 2.40120 2.40458 2.41212 2.41856 2.42848 2.43447 2.44113 2.44689 2.45566 2.46269 2.50182 2.51325 2.52754 2.53879 2.55126 2.58102 2.58931 2.60068 2.60880 2.62471 2.62674 2.63536 2.63972 2.64268 2.65619 2.67307 2.67807 2.68007 2.69671 2.71907 2.72193 2.73505 2.74255 2.74508 2.75425 2.75856 2.76580 2.77410 2.77675 2.78478 2.79149 2.80253 2.81200 2.81642 2.81987 2.83331 2.83800 2.84308 2.85379 2.85842 2.86930 2.87577 2.88723 2.89102 2.89560 2.90016 2.90530 2.91742 2.91954 2.93625 2.94498 2.95121 2.95660 2.96940 2.98345 3.00416 3.01190 3.02232 3.03351 3.07784 3.09107 3.09940 3.10610 3.12020 3.12941 3.14047 3.16844 3.18132 3.20270 3.22006 3.25042 3.26793 3.28657 3.31783 3.36157 3.36821 3.39614 3.41938 3.47055 3.49388 3.51311 3.52284 3.52870 3.56382 3.58087 3.60800 3.63218 3.66042 3.68682 3.73539 3.73809 3.77802 3.79262 3.80684 3.81109 3.85109 3.86006 3.88990 3.92512 3.97881 4.00001 4.02452 4.04012 4.05917 4.09096 4.11180 4.14796 4.15130 4.15543 4.17197 4.19365 4.25340 4.32914 4.39695 4.44161 4.70393 4.73248 4.82097 4.83437 4.83982 5.11790 5.42329 9.77661 23.58312 23.63228 23.78468 23.83008 23.87453 23.88660 23.90020 23.92486 23.95703 23.96245 23.96886 23.99029 24.06279 24.06713 24.08319 24.09488 24.17330 24.17967 24.37658 25.85308 26.11785 26.63051 35.42674 35.48279 35.62770 35.90631 215.76931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.369347 0.153242 -0.080012 -0.158809 -0.331676 1.435870 -0.410183 -0.642020 0.580826 -0.736829 1.144550 -0.185034 -0.498227 -0.328895 -0.948071 -0.410295 -0.596537 -0.372381 0.015831 -0.143144 -0.625771 -0.656375 0.064123 0.675753 0.199597 0.193432 0.258780 0.263040 0.189738 0.175883 0.171314 0.169488 0.419738 0.168971 0.167695 0.168239 0.232148 0.167902 0.178676 0.177561 0.225290 0.157228 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.369347 0.153242 0.339726 -0.158809 -0.331676 1.435870 -0.017154 -0.120199 0.580826 -0.371208 1.144550 -0.185034 -0.326913 -0.159407 -0.790843 -0.241325 -0.428842 -0.204143 0.247979 0.024758 -0.447095 -0.478814 0.289413 0.675753 1.00000 -7.35529051e+00 7.41732251e-01 2.18664156e+00 3.16717176e+02 -5.90028977e+01 3.32600250e+02 -1.65230048e+01 -4.28799889e+00 3.41402584e+02 -11.9730 -0.0026 -0.0025 -0.0024 12.7658 14.8276 32.2584 32.8269 48.6912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8405 31.9585 47.9921 61.2969 69.6402 85.5606 99.3468 111.4914 124.5321 138.3928 148.8037 190.9933 203.7948 254.4506 278.8824 286.8372 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8 0.607 1.940 3.243 9 0.610 1.928 3.029 10 0.614 1.915 2.826 11 0.618 1.904 2.687 12 0.634 1.852 2.218 13 0.639 1.834 2.099 14 0.665 1.755 1.700 15 0.679 1.713 1.541 16 0.684 1.698 1.493 17 0.695 1.667 1.399 18 0.735 1.552 1.117 19 0.747 1.522 1.056 20 0.752 1.506 1.027 21 0.776 1.443 0.918 22 0.784 1.422 0.885 23 0.785 1.421 0.882 24 0.798 1.389 0.835 25 0.800 1.383 0.827 26 0.816 1.344 0.773 27 0.893 1.166 0.570 28 0.897 1.158 0.561 29 0.946 1.056 0.470 30 0.967 1.014 0.436 0.131725e+24 23.119668 53.235004 0.499332e+08 7.698389 17.726197 0.100000e+01 0.000000 0.000000 0.243296e+09 8.386135 19.309788 0.108429e+08 7.035145 16.199019 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.6953 1.8853 5.5579 19.5948 -105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804 16.0170 -15.8743 -0.1427 4.5234 5.8725 -12.7804 -309.6095 24.4347 13.6851 -41.1983 -5.6864 5.7122 -37.0822 7.2212 25.0583 -0.7722 -7195.5143 -2544.9224 -1415.4232 17.7601 267.5057 -150.2828 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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)|(A)|(A)|(A) 0 1-A -1414.2144106 4.146E-9 8.361E-6 0.3381202 0.3583681 -1413.8560425 -1413.8550983 -1413.926554 0.6991264,-3.9706624,3.2715361,14.7820794,-3.5983968,4.034353 C01 [X(C19H18Cl1N4)] 6.211492 2.5722542 3.7726307 -0.7808448 0.0914088 -0.4716518 0.1310883 -0.1152312 0.0994411 -0.4828177 0.0708668 -0.5091756 0.1071155 -0.1486705 -0.1049757 -0.179165 -0.8399208 0.1939838 -0.1039362 0.2939729 -0.1802062 -0.4474699 0.5614384 0.0577495 0.4429198 -0.4453329 -0.1286064 0.0084786 -0.2217004 -0.0813517 -0.7688309 -0.1517608 0.2589848 -0.0916254 -0.6638215 0.0722193 0.2973871 0.2181854 -0.5372115 -0.4921273 0.0658829 -0.0064938 0.0072857 -0.5074643 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1796,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1797,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; 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 fenbuconazole CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 668 A 644 A 644 1025 668 88 88 2127.5497109066 42 42 42 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 -0.0531977472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.469776 0.000000 9.101119 1.356192 0.000000 9.228319 2.206222 2.191586 0.000000 5.054551 3.498585 4.336973 4.380592 0.000000 6.771837 2.528806 3.250465 4.493641 2.621317 0.000000 6.786393 3.837235 4.660500 5.903979 3.492060 1.564142 0.000000 8.065557 1.465042 2.490425 3.638562 3.365775 1.563869 2.500879 0.000000 7.156216 3.055630 3.115621 4.813595 3.508338 1.535914 2.581891 2.541442 0.000000 6.065987 5.135393 5.788117 7.103011 4.048526 2.628019 1.538895 3.924331 3.061862 0.000000 4.556561 5.606688 6.291721 7.287905 3.496528 3.171148 2.558297 4.622827 3.633269 1.511253 0.000000 5.685284 2.868344 3.705913 4.279718 1.152463 1.471127 2.482220 2.429473 2.484615 3.210504 3.048304 0.000000 6.703021 3.654071 3.434771 4.873412 3.510313 2.568372 3.726567 3.592290 1.396055 3.894539 4.000999 2.825665 0.000000 8.324688 3.739860 3.569293 5.596699 4.862564 2.528042 3.069465 3.108939 1.401512 3.472392 4.434096 3.780592 2.410796 0.000000 4.024013 6.140383 7.026452 7.689995 3.571032 3.919174 3.213276 5.166685 4.738868 2.528285 1.399759 3.455690 5.112139 5.635699 0.000000 4.025018 5.957973 6.409442 7.412076 3.668594 3.679076 3.555590 5.231462 3.662677 2.532043 1.397411 3.381192 3.537383 4.545860 2.403114 0.000000 7.519717 4.686419 4.114491 5.694431 4.851572 3.847322 4.875443 4.741670 2.422988 4.854051 5.016754 4.220444 1.395402 2.783445 6.240151 4.335169 0.000000 8.994826 4.750485 4.224413 6.321064 5.902010 3.818743 4.392745 4.384250 2.425250 4.522679 5.368546 4.909212 2.784922 1.392411 6.675305 5.191350 2.409457 0.000000 8.559766 1.337359 2.147284 1.334020 3.535428 3.506313 4.782104 2.543038 4.180783 6.070526 6.310368 3.324070 4.526932 5.024057 6.623916 6.633006 5.583686 5.990401 0.000000 8.635415 5.158680 4.470385 6.368947 5.902186 4.340428 5.150588 5.068681 2.805222 5.124022 5.623270 5.090496 2.417872 2.417158 6.943192 5.103603 1.392547 1.395784 6.238335 0.000000 2.733251 6.904569 7.763362 8.161331 3.802278 4.892439 4.472743 6.137849 5.633875 3.814223 2.432384 4.076069 5.715413 6.678517 1.391362 2.787572 6.800833 7.627460 7.193608 7.685040 0.000000 2.731683 6.743279 7.206140 7.899020 3.896022 4.702613 4.729273 6.195192 4.757375 3.818834 2.432615 4.014189 4.350774 5.781554 2.787629 1.394040 5.091901 6.358179 7.203762 6.058651 2.426478 0.000000 9.525341 2.164582 1.330868 1.333490 4.779135 4.335531 5.808296 3.575097 4.248239 6.922668 7.248150 4.437312 4.254661 4.820552 7.880022 7.262016 4.832516 5.334294 2.115025 5.343803 8.453710 7.876834 0.000000 1.768828 7.160098 7.824574 8.242315 3.939024 5.204214 5.081057 6.576106 5.619043 4.297656 2.787782 4.302769 5.368783 6.718632 2.395376 2.395246 6.283373 7.469372 7.448551 7.280441 1.391994 1.389163 8.432647 0.000000 6.679847 4.062313 5.115569 6.014214 3.395372 2.165520 1.093316 2.742088 3.497813 2.171783 2.826014 2.612242 4.550672 4.101561 2.973853 4.013691 5.798616 5.451893 4.774810 6.180083 4.198030 4.997959 6.151636 5.050156 0.000000 7.845702 4.011069 4.735508 6.195846 4.455295 2.157196 1.092583 2.584984 2.887275 2.152867 3.478129 3.385129 4.214607 2.876213 4.174948 4.445687 5.201136 4.189993 5.095555 5.196651 5.490667 5.703581 5.980381 6.120018 1.757080 0.000000 8.111084 2.049818 3.310998 3.932251 3.435892 2.199724 2.685330 1.088528 3.491626 4.194548 4.819583 2.697169 4.515049 4.090010 5.079035 5.624303 5.743883 5.413468 2.654374 6.124597 6.033979 6.506034 4.193026 6.664901 2.477580 2.812526 0.000000 8.922495 2.078874 2.698450 4.226172 4.397712 2.186801 2.766879 1.088677 2.748191 4.152941 5.133558 3.381261 3.969424 2.783434 5.805370 5.772745 4.910326 4.010520 3.286214 4.932096 6.899872 6.874541 3.919820 7.354047 3.178377 2.402936 1.773055 0.000000 6.544890 5.948330 6.671403 7.984559 4.932608 3.528236 2.128984 4.620491 4.051592 1.094354 2.143549 4.143421 4.962988 4.246415 2.765800 3.301985 5.861848 5.269516 6.880150 5.998951 4.113830 4.497303 7.841465 4.800742 2.457869 2.414202 4.731825 4.727589 0.000000 6.528697 5.328058 5.736354 7.294450 4.595766 2.892964 2.165437 4.214200 2.749774 1.091975 2.142795 3.681438 3.509453 2.869503 3.412592 2.621118 4.209052 3.693754 6.391515 4.292146 4.571445 4.011719 6.916301 4.788040 3.068931 2.469837 4.716646 4.275331 1.755552 0.000000 5.926874 3.751326 3.703401 4.662744 2.799598 2.787690 4.011033 3.842701 2.156945 4.169202 3.908291 2.447505 1.083380 3.398713 4.821586 3.331559 2.143439 3.868193 4.338733 3.392641 5.196671 3.840649 4.282539 4.748511 4.640952 4.707697 4.611913 4.466862 5.263468 4.005217 0.000000 8.866023 3.895223 3.921063 5.934702 5.292896 2.716962 2.844856 2.992259 2.161330 3.437503 4.666868 4.150040 3.397896 1.084257 5.767573 5.063950 3.867626 2.142663 5.220964 3.394289 6.948614 6.373360 5.242224 7.187017 3.816842 2.280314 3.834080 2.372778 3.988478 2.958114 4.303068 0.000000 9.350603 2.083062 1.017957 3.186896 4.830416 3.286482 4.590125 2.736453 2.757300 5.594672 6.244619 4.039057 3.151360 2.864185 7.143646 6.311961 3.592634 3.340987 3.118354 3.681112 7.970335 7.228980 2.138459 7.987383 5.229071 4.525379 3.719452 2.624922 6.461871 5.366615 3.702052 3.256958 0.000000 4.873145 5.910180 6.146158 7.384001 4.150485 3.699857 3.742708 5.249535 3.237432 2.735727 2.151343 3.686751 2.973704 3.945704 3.388904 1.084084 3.504026 4.360515 6.717786 4.170291 3.871616 2.141616 7.041516 3.375205 4.444237 4.468966 5.829019 5.655327 3.580746 2.377601 3.010726 4.590415 5.899020 0.000000 7.458252 5.406056 4.768721 6.083511 5.253489 4.714041 5.787399 5.623762 3.400276 5.672325 5.605703 4.827422 2.147437 3.867583 6.768972 4.709958 1.084173 3.395277 6.134325 2.152971 7.138437 5.206344 5.251240 6.430284 6.654630 6.206200 6.592450 5.886711 6.696917 5.055853 2.456882 4.951781 4.351429 3.890602 0.000000 9.952571 5.506985 4.939230 7.103763 6.910400 4.673701 5.052459 5.082448 3.404007 5.161067 6.159308 5.876098 3.869148 2.146025 7.472764 6.059723 3.394590 1.084256 6.786151 2.155558 8.498431 7.276635 6.057741 8.392012 6.110905 4.647281 6.075520 4.512350 5.752702 4.277626 4.952433 2.458043 3.980048 5.209402 4.295596 0.000000 8.325237 2.116377 3.179748 2.159477 3.387486 3.780550 4.838624 2.862725 4.760431 6.150721 6.291107 3.373251 5.174670 5.682955 6.375540 6.750369 6.354708 6.771627 1.078765 7.069113 6.881937 7.235410 3.166796 7.277679 4.586899 5.233352 2.556489 3.716196 6.875022 6.642761 4.868498 5.788169 4.106358 7.001353 6.903019 7.578985 0.000000 9.369534 6.125611 5.309839 7.178563 6.910884 5.424591 6.197959 6.111555 3.889444 6.081099 6.552674 6.144898 3.401423 3.399764 7.896559 5.926643 2.153347 2.155134 7.172302 1.084225 8.591359 6.807429 6.071470 8.091988 7.241269 6.199310 7.177939 5.919047 6.909930 5.178795 4.286958 4.287790 4.481596 4.925428 2.485090 2.486015 8.047728 0.000000 2.870865 7.526489 8.483351 8.682363 4.365582 5.675046 5.205624 6.776600 6.563755 4.682782 3.414828 4.779886 6.686179 7.624503 2.156114 3.870538 7.818103 8.633385 7.681416 8.723373 1.082977 3.405729 9.109487 2.154193 4.737874 6.198681 6.520370 7.576988 4.846178 5.528480 6.114606 7.830689 8.773255 4.954572 8.144297 9.499866 7.232159 9.646170 0.000000 2.870576 7.260475 7.560088 8.239148 4.507938 5.381142 5.591016 6.866129 5.189061 4.688038 3.414206 4.684244 4.511426 6.189411 3.870578 2.157804 5.010213 6.562264 7.695995 6.039796 3.406607 1.082955 8.139816 2.152322 5.954642 6.528434 7.278011 7.533757 5.415024 4.694712 3.957842 6.907590 7.548056 2.472954 4.905479 7.488386 7.817307 6.660697 4.298069 0.000000 10.197728 3.195934 2.115430 2.160677 5.656766 5.213216 6.703779 4.549277 4.877047 7.731192 8.049448 5.340284 4.695794 5.320358 8.762285 7.932015 4.988592 5.577517 3.167466 5.425254 9.299441 8.515493 1.078757 9.164664 7.130700 6.840059 5.234756 4.778293 8.677731 7.613166 4.771447 5.823473 2.576512 7.607173 5.267576 6.234276 4.192387 5.988762 9.993681 8.665676 0.000000 4.872125 6.238734 7.254876 7.879450 3.999985 4.120205 3.144678 5.137568 5.162831 2.730820 2.155446 3.812297 5.761568 5.950504 1.085163 3.390212 6.948483 7.105199 6.706143 7.549211 2.138976 3.872755 8.146025 3.376107 2.607002 3.977766 4.857600 5.718027 2.648141 3.766474 5.548871 5.891109 7.404835 4.291391 7.574468 7.829818 6.347564 8.538776 2.470184 4.955692 9.093375 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:5.3142,-1.0201,-1.4552;-2.9214,-1.5327,.455;-3.7269,-.8825,-.4211;-3.6896,-2.9934,-1.009;.485,-1.9027,-.252;-.9214,-.0907,1.0168;-.1619,.3983,2.2938;-2.1776,-.869,1.5286;-1.352,1.0652,.1017;.9888,1.3903,2.0486;2.1057,.8374,1.1939;-.0953,-1.0696,.2932;-1.0443,1.0919,-1.2597;-2.1061,2.1121,.6491;2.94,-.1751,1.682;2.2976,1.2839,-.1163;-1.4787,2.1475,-2.0624;-2.5414,3.1633,-.1535;-2.9171,-2.8113,.0632;-2.2279,3.185,-1.5134;3.925,-.7469,.8828;3.2788,.7256,-.9343;-4.1789,-1.7848,-1.2887;4.0753,-.2917,-.424;.2103,-.4844,2.8207;-.8982,.8731,2.9466;-1.8879,-1.6576,2.2208;-2.8546,-.183,2.0348;1.3801,1.6668,3.0324;.5957,2.3034,1.5966;-.4592,.2962,-1.7049;-2.3543,2.1129,1.7046;-3.9012,.1182,-.3536;1.6639,2.0681,-.5144;-1.2268,2.1545,-3.1169;-3.1202,3.9681,.2857;-2.3461,-3.5654,.582;-2.5636,4.006,-2.1369;4.5612,-1.5347,1.267;3.4138,1.0733,-1.951;-4.8508,-1.5286,-2.0928;2.8139,-.5343,2.6981; 0.3470960 0.1436356 0.1285095 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= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.62D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21441056477 -1414.21441056459 0.000000000178 -1414.21441056 2 1.408826744271e+03 -7.540596804408e+03 2.590063245045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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. PT1430S 2024-12-24T04:09:31.000 -101.56078 -14.48147 -14.47139 -14.37028 -14.33864 -10.30710 -10.30544 -10.27350 -10.26779 -10.24395 -10.23814 -10.21604 -10.20330 -10.19800 -10.19610 -10.19486 -10.19452 -10.19335 -10.19270 -10.19186 -10.19134 -10.18727 -10.18670 -10.18592 -9.47536 -7.23976 -7.23030 -7.22997 -1.17636 -0.98579 -0.95056 -0.93823 -0.90046 -0.89455 -0.86012 -0.84844 -0.79436 -0.77621 -0.77019 -0.76597 -0.74727 -0.72080 -0.71247 -0.69992 -0.65468 -0.63423 -0.62903 -0.62536 -0.61472 -0.59042 -0.56108 -0.55943 -0.55287 -0.53566 -0.51760 -0.50899 -0.49685 -0.49354 -0.48301 -0.47759 -0.46952 -0.46807 -0.45556 -0.44707 -0.44361 -0.43844 -0.42733 -0.41831 -0.41094 -0.40020 -0.39599 -0.39149 -0.38355 -0.37481 -0.37424 -0.36588 -0.36409 -0.36220 -0.35632 -0.35327 -0.35023 -0.34378 -0.33165 -0.32432 -0.28082 -0.27733 -0.27164 -0.25199 -0.08323 -0.04438 -0.03815 -0.03301 -0.02863 -0.02103 -0.01290 -0.00377 0.00086 0.00182 0.00426 0.00624 0.00757 0.01905 0.02283 0.02504 0.02778 0.02997 0.03631 0.04081 0.04524 0.04713 0.04899 0.05079 0.05478 0.05608 0.06280 0.06625 0.07177 0.07708 0.07810 0.08183 0.08554 0.08648 0.09226 0.09693 0.10039 0.10096 0.10375 0.10629 0.11128 0.11314 0.11696 0.11931 0.12145 0.12317 0.12431 0.12858 0.13034 0.13497 0.13701 0.14118 0.14403 0.14580 0.15023 0.15242 0.15637 0.15692 0.16111 0.16316 0.16491 0.16827 0.17092 0.17177 0.17499 0.17779 0.17864 0.18172 0.18554 0.18660 0.19448 0.19534 0.19933 0.19969 0.20088 0.20390 0.20610 0.20842 0.20864 0.21427 0.21440 0.21780 0.21954 0.22264 0.22492 0.22698 0.22801 0.23058 0.23267 0.23701 0.23767 0.24085 0.24291 0.24730 0.24879 0.25315 0.25387 0.25650 0.25961 0.26064 0.26303 0.26914 0.26966 0.27368 0.27466 0.27683 0.27763 0.28351 0.28525 0.28923 0.29148 0.29395 0.29806 0.30030 0.30228 0.30407 0.30679 0.30838 0.31255 0.31760 0.32357 0.32982 0.33243 0.33280 0.33443 0.33792 0.34002 0.34861 0.34922 0.35349 0.36165 0.36412 0.36608 0.37121 0.38359 0.39259 0.39833 0.40260 0.41320 0.41932 0.42954 0.44685 0.45318 0.45593 0.47723 0.47848 0.48510 0.49679 0.50929 0.51006 0.51165 0.52265 0.52924 0.53398 0.54008 0.54228 0.54806 0.55876 0.56266 0.57185 0.57368 0.57704 0.57973 0.58262 0.58897 0.59513 0.59706 0.60511 0.60801 0.61388 0.61657 0.62331 0.63259 0.64291 0.64602 0.64702 0.64934 0.65457 0.65803 0.66622 0.67061 0.67555 0.67706 0.68750 0.68826 0.69121 0.69508 0.69748 0.69951 0.70469 0.71088 0.71428 0.71851 0.72444 0.73086 0.73210 0.73623 0.74186 0.74731 0.74997 0.75847 0.76070 0.76991 0.77047 0.77320 0.78139 0.78421 0.79176 0.79545 0.80309 0.80663 0.81677 0.82543 0.83198 0.83353 0.84251 0.84629 0.84990 0.85392 0.85905 0.86145 0.86330 0.86908 0.87426 0.87631 0.87989 0.88887 0.89208 0.89751 0.91300 0.91384 0.92607 0.92868 0.93276 0.93916 0.94744 0.95325 0.95803 0.96152 0.96659 0.96997 0.98215 0.98432 1.00061 1.00639 1.00913 1.01748 1.02365 1.03651 1.04511 1.04847 1.05227 1.06292 1.06722 1.07836 1.08840 1.09087 1.10828 1.11557 1.13012 1.13403 1.13973 1.15144 1.16144 1.17170 1.18335 1.18962 1.19902 1.21031 1.22257 1.22712 1.24359 1.25310 1.28063 1.28092 1.29184 1.29335 1.30596 1.30739 1.31398 1.31964 1.33430 1.37665 1.38565 1.39209 1.39865 1.44040 1.45572 1.46485 1.47602 1.48647 1.50071 1.50688 1.51176 1.51951 1.52386 1.53912 1.54445 1.55456 1.55894 1.56432 1.57148 1.57219 1.57462 1.58653 1.59653 1.60826 1.61757 1.62020 1.62713 1.63686 1.64257 1.64965 1.65480 1.65927 1.66299 1.66664 1.66962 1.69224 1.69903 1.70116 1.70371 1.72103 1.72581 1.73033 1.73308 1.73913 1.75000 1.75194 1.75778 1.76118 1.77088 1.77515 1.78041 1.79257 1.79362 1.80772 1.80898 1.82332 1.83566 1.84393 1.85015 1.86324 1.88609 1.89165 1.90387 1.91718 1.92275 1.92709 1.93306 1.93696 1.94739 1.95053 1.95499 1.96187 1.97229 1.97334 1.98527 1.99198 2.00879 2.01249 2.01448 2.03572 2.05456 2.06889 2.07524 2.07929 2.08537 2.09155 2.09650 2.10465 2.12132 2.13435 2.14719 2.16685 2.18743 2.19578 2.20164 2.22314 2.23312 2.25779 2.26671 2.27089 2.28469 2.28745 2.29039 2.30469 2.32779 2.32951 2.33436 2.35965 2.36578 2.38469 2.40120 2.40458 2.41212 2.41856 2.42848 2.43447 2.44113 2.44689 2.45566 2.46269 2.50182 2.51325 2.52754 2.53879 2.55126 2.58102 2.58931 2.60068 2.60880 2.62471 2.62674 2.63536 2.63972 2.64268 2.65619 2.67307 2.67807 2.68007 2.69671 2.71907 2.72193 2.73505 2.74255 2.74508 2.75425 2.75856 2.76580 2.77410 2.77675 2.78478 2.79149 2.80253 2.81200 2.81642 2.81987 2.83331 2.83800 2.84308 2.85379 2.85842 2.86930 2.87577 2.88723 2.89102 2.89560 2.90016 2.90530 2.91742 2.91954 2.93625 2.94498 2.95121 2.95660 2.96940 2.98345 3.00416 3.01190 3.02232 3.03351 3.07784 3.09107 3.09940 3.10610 3.12020 3.12941 3.14047 3.16844 3.18132 3.20270 3.22006 3.25042 3.26793 3.28657 3.31783 3.36157 3.36821 3.39614 3.41938 3.47055 3.49388 3.51311 3.52284 3.52870 3.56382 3.58087 3.60800 3.63218 3.66042 3.68682 3.73539 3.73809 3.77802 3.79262 3.80684 3.81109 3.85109 3.86006 3.88990 3.92512 3.97881 4.00001 4.02452 4.04012 4.05917 4.09096 4.11180 4.14796 4.15130 4.15543 4.17197 4.19365 4.25340 4.32914 4.39695 4.44161 4.70393 4.73248 4.82097 4.83437 4.83982 5.11790 5.42329 9.77661 23.58312 23.63228 23.78468 23.83008 23.87453 23.88660 23.90020 23.92486 23.95703 23.96245 23.96886 23.99029 24.06279 24.06713 24.08319 24.09488 24.17330 24.17967 24.37658 25.85308 26.11785 26.63051 35.42674 35.48279 35.62770 35.90631 215.76931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.369347 0.153242 -0.080012 -0.158809 -0.331676 1.435870 -0.410183 -0.642020 0.580826 -0.736829 1.144550 -0.185034 -0.498228 -0.328895 -0.948071 -0.410295 -0.596537 -0.372381 0.015831 -0.143144 -0.625771 -0.656375 0.064123 0.675754 0.199597 0.193432 0.258780 0.263040 0.189738 0.175883 0.171314 0.169488 0.419738 0.168971 0.167695 0.168239 0.232148 0.167902 0.178676 0.177561 0.225290 0.157228 1.00000 -18.6953 1.8853 5.5579 19.5948 -105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804 16.0170 -15.8743 -0.1427 4.5234 5.8725 -12.7804 -309.6095 24.4347 13.6851 -41.1983 -5.6864 5.7122 -37.0822 7.2212 25.0583 -0.7722 -7195.5143 -2544.9224 -1415.4232 17.7601 267.5057 -150.2828 -149.6985 18.0271 -36.0394 -1677.1503 -1372.7912 -651.8987 -65.0217 -58.7075 -3.0816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction fenbuconazole CONF25 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2144106 RMSD=3.283e-09 Dipole=6.2114918,2.5722542,3.7726305 Quadrupole=0.6991281,-3.9706634,3.2715353,14.7820804,-3.5983952,4.0343538 PG=C01 [X(C19H18Cl1N4)] 0 -4.7505886806 -1.6202920054 -2.4377232599 0 1.412915889 2.4671908555 1.6903274334 0 2.4813863887 2.7729987916 0.9130823612 0 1.1976065485 4.5476264042 0.988298889 0 -1.491848102 1.1737547883 0.2310579643 0 0.6729084294 0.0917256949 1.2382044211 0 0.3145814702 -1.1910287455 2.0583773008 0 1.1807095671 1.1448890124 2.2767953887 0 1.7508091949 -0.1643034884 0.1744324243 0 0.0094501591 -2.4511526846 1.2294143743 0 -1.1796499901 -2.3079627206 0.307773127 0 -0.5477689472 0.6554310341 0.641212985 0 1.5759496859 0.1916891315 -1.1640978295 0 2.9623241062 -0.7471061851 0.5704236842 0 -2.4749047599 -2.2068704001 0.8287527121 0 -1.0104728072 -2.2199143336 -1.0765625794 0 2.5916457208 -0.0329324776 -2.094180768 0 3.9761799818 -0.9680499457 -0.3580634542 0 0.651276668 3.5663344814 1.7081594594 0 3.7935755351 -0.6121017838 -1.6952880256 0 -3.5726748017 -2.0001617609 -0.0007421989 0 -2.096204248 -2.0136718624 -1.9262672992 0 2.3289775576 4.0312392635 0.507112059 0 -3.3652776725 -1.897404894 -1.3733579034 0 -0.5362629486 -0.9505132132 2.701460789 0 1.1616152061 -1.4025618857 2.715283717 0 0.4459192556 1.2946987068 3.0658038405 0 2.1142622055 0.8034607843 2.7207806714 0 -0.1732020738 -3.2601854724 1.943357712 0 0.8922881501 -2.732653191 0.6516910022 0 0.6467295511 0.6397915706 -1.494953644 0 3.1185675726 -1.0336843939 1.6043836988 0 3.2228046679 2.1009464118 0.7263182775 0 -0.0162758649 -2.2970169769 -1.5018453993 0 2.4371884153 0.2455579596 -3.1305291584 0 4.90611786 -1.4238902064 -0.0370724651 0 -0.2794890951 3.6070833344 2.2519875742 0 4.5819121089 -0.7882897414 -2.4184946513 0 -4.5703367814 -1.9162974913 0.4121460283 0 -1.9531111603 -1.93874914 -2.9971088485 0 3.0500207112 4.5270414601 -0.1237550098 0 -2.6320490089 -2.277916902 1.9001244229 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1797,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; 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 fenbuconazole CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 668 A 644 A 644 1025 668 88 88 2127.5497109066 42 42 42 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 -0.0531977472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.469776 0.000000 9.101119 1.356192 0.000000 9.228319 2.206222 2.191586 0.000000 5.054551 3.498585 4.336973 4.380592 0.000000 6.771837 2.528806 3.250465 4.493641 2.621317 0.000000 6.786393 3.837235 4.660500 5.903979 3.492060 1.564142 0.000000 8.065557 1.465042 2.490425 3.638562 3.365775 1.563869 2.500879 0.000000 7.156216 3.055630 3.115621 4.813595 3.508338 1.535914 2.581891 2.541442 0.000000 6.065987 5.135393 5.788117 7.103011 4.048526 2.628019 1.538895 3.924331 3.061862 0.000000 4.556561 5.606688 6.291721 7.287905 3.496528 3.171148 2.558297 4.622827 3.633269 1.511253 0.000000 5.685284 2.868344 3.705913 4.279718 1.152463 1.471127 2.482220 2.429473 2.484615 3.210504 3.048304 0.000000 6.703021 3.654071 3.434771 4.873412 3.510313 2.568372 3.726567 3.592290 1.396055 3.894539 4.000999 2.825665 0.000000 8.324688 3.739860 3.569293 5.596699 4.862564 2.528042 3.069465 3.108939 1.401512 3.472392 4.434096 3.780592 2.410796 0.000000 4.024013 6.140383 7.026452 7.689995 3.571032 3.919174 3.213276 5.166685 4.738868 2.528285 1.399759 3.455690 5.112139 5.635699 0.000000 4.025018 5.957973 6.409442 7.412076 3.668594 3.679076 3.555590 5.231462 3.662677 2.532043 1.397411 3.381192 3.537383 4.545860 2.403114 0.000000 7.519717 4.686419 4.114491 5.694431 4.851572 3.847322 4.875443 4.741670 2.422988 4.854051 5.016754 4.220444 1.395402 2.783445 6.240151 4.335169 0.000000 8.994826 4.750485 4.224413 6.321064 5.902010 3.818743 4.392745 4.384250 2.425250 4.522679 5.368546 4.909212 2.784922 1.392411 6.675305 5.191350 2.409457 0.000000 8.559766 1.337359 2.147284 1.334020 3.535428 3.506313 4.782104 2.543038 4.180783 6.070526 6.310368 3.324070 4.526932 5.024057 6.623916 6.633006 5.583686 5.990401 0.000000 8.635415 5.158680 4.470385 6.368947 5.902186 4.340428 5.150588 5.068681 2.805222 5.124022 5.623270 5.090496 2.417872 2.417158 6.943192 5.103603 1.392547 1.395784 6.238335 0.000000 2.733251 6.904569 7.763362 8.161331 3.802278 4.892439 4.472743 6.137849 5.633875 3.814223 2.432384 4.076069 5.715413 6.678517 1.391362 2.787572 6.800833 7.627460 7.193608 7.685040 0.000000 2.731683 6.743279 7.206140 7.899020 3.896022 4.702613 4.729273 6.195192 4.757375 3.818834 2.432615 4.014189 4.350774 5.781554 2.787629 1.394040 5.091901 6.358179 7.203762 6.058651 2.426478 0.000000 9.525341 2.164582 1.330868 1.333490 4.779135 4.335531 5.808296 3.575097 4.248239 6.922668 7.248150 4.437312 4.254661 4.820552 7.880022 7.262016 4.832516 5.334294 2.115025 5.343803 8.453710 7.876834 0.000000 1.768828 7.160098 7.824574 8.242315 3.939024 5.204214 5.081057 6.576106 5.619043 4.297656 2.787782 4.302769 5.368783 6.718632 2.395376 2.395246 6.283373 7.469372 7.448551 7.280441 1.391994 1.389163 8.432647 0.000000 6.679847 4.062313 5.115569 6.014214 3.395372 2.165520 1.093316 2.742088 3.497813 2.171783 2.826014 2.612242 4.550672 4.101561 2.973853 4.013691 5.798616 5.451893 4.774810 6.180083 4.198030 4.997959 6.151636 5.050156 0.000000 7.845702 4.011069 4.735508 6.195846 4.455295 2.157196 1.092583 2.584984 2.887275 2.152867 3.478129 3.385129 4.214607 2.876213 4.174948 4.445687 5.201136 4.189993 5.095555 5.196651 5.490667 5.703581 5.980381 6.120018 1.757080 0.000000 8.111084 2.049818 3.310998 3.932251 3.435892 2.199724 2.685330 1.088528 3.491626 4.194548 4.819583 2.697169 4.515049 4.090010 5.079035 5.624303 5.743883 5.413468 2.654374 6.124597 6.033979 6.506034 4.193026 6.664901 2.477580 2.812526 0.000000 8.922495 2.078874 2.698450 4.226172 4.397712 2.186801 2.766879 1.088677 2.748191 4.152941 5.133558 3.381261 3.969424 2.783434 5.805370 5.772745 4.910326 4.010520 3.286214 4.932096 6.899872 6.874541 3.919820 7.354047 3.178377 2.402936 1.773055 0.000000 6.544890 5.948330 6.671403 7.984559 4.932608 3.528236 2.128984 4.620491 4.051592 1.094354 2.143549 4.143421 4.962988 4.246415 2.765800 3.301985 5.861848 5.269516 6.880150 5.998951 4.113830 4.497303 7.841465 4.800742 2.457869 2.414202 4.731825 4.727589 0.000000 6.528697 5.328058 5.736354 7.294450 4.595766 2.892964 2.165437 4.214200 2.749774 1.091975 2.142795 3.681438 3.509453 2.869503 3.412592 2.621118 4.209052 3.693754 6.391515 4.292146 4.571445 4.011719 6.916301 4.788040 3.068931 2.469837 4.716646 4.275331 1.755552 0.000000 5.926874 3.751326 3.703401 4.662744 2.799598 2.787690 4.011033 3.842701 2.156945 4.169202 3.908291 2.447505 1.083380 3.398713 4.821586 3.331559 2.143439 3.868193 4.338733 3.392641 5.196671 3.840649 4.282539 4.748511 4.640952 4.707697 4.611913 4.466862 5.263468 4.005217 0.000000 8.866023 3.895223 3.921063 5.934702 5.292896 2.716962 2.844856 2.992259 2.161330 3.437503 4.666868 4.150040 3.397896 1.084257 5.767573 5.063950 3.867626 2.142663 5.220964 3.394289 6.948614 6.373360 5.242224 7.187017 3.816842 2.280314 3.834080 2.372778 3.988478 2.958114 4.303068 0.000000 9.350603 2.083062 1.017957 3.186896 4.830416 3.286482 4.590125 2.736453 2.757300 5.594672 6.244619 4.039057 3.151360 2.864185 7.143646 6.311961 3.592634 3.340987 3.118354 3.681112 7.970335 7.228980 2.138459 7.987383 5.229071 4.525379 3.719452 2.624922 6.461871 5.366615 3.702052 3.256958 0.000000 4.873145 5.910180 6.146158 7.384001 4.150485 3.699857 3.742708 5.249535 3.237432 2.735727 2.151343 3.686751 2.973704 3.945704 3.388904 1.084084 3.504026 4.360515 6.717786 4.170291 3.871616 2.141616 7.041516 3.375205 4.444237 4.468966 5.829019 5.655327 3.580746 2.377601 3.010726 4.590415 5.899020 0.000000 7.458252 5.406056 4.768721 6.083511 5.253489 4.714041 5.787399 5.623762 3.400276 5.672325 5.605703 4.827422 2.147437 3.867583 6.768972 4.709958 1.084173 3.395277 6.134325 2.152971 7.138437 5.206344 5.251240 6.430284 6.654630 6.206200 6.592450 5.886711 6.696917 5.055853 2.456882 4.951781 4.351429 3.890602 0.000000 9.952571 5.506985 4.939230 7.103763 6.910400 4.673701 5.052459 5.082448 3.404007 5.161067 6.159308 5.876098 3.869148 2.146025 7.472764 6.059723 3.394590 1.084256 6.786151 2.155558 8.498431 7.276635 6.057741 8.392012 6.110905 4.647281 6.075520 4.512350 5.752702 4.277626 4.952433 2.458043 3.980048 5.209402 4.295596 0.000000 8.325237 2.116377 3.179748 2.159477 3.387486 3.780550 4.838624 2.862725 4.760431 6.150721 6.291107 3.373251 5.174670 5.682955 6.375540 6.750369 6.354708 6.771627 1.078765 7.069113 6.881937 7.235410 3.166796 7.277679 4.586899 5.233352 2.556489 3.716196 6.875022 6.642761 4.868498 5.788169 4.106358 7.001353 6.903019 7.578985 0.000000 9.369534 6.125611 5.309839 7.178563 6.910884 5.424591 6.197959 6.111555 3.889444 6.081099 6.552674 6.144898 3.401423 3.399764 7.896559 5.926643 2.153347 2.155134 7.172302 1.084225 8.591359 6.807429 6.071470 8.091988 7.241269 6.199310 7.177939 5.919047 6.909930 5.178795 4.286958 4.287790 4.481596 4.925428 2.485090 2.486015 8.047728 0.000000 2.870865 7.526489 8.483351 8.682363 4.365582 5.675046 5.205624 6.776600 6.563755 4.682782 3.414828 4.779886 6.686179 7.624503 2.156114 3.870538 7.818103 8.633385 7.681416 8.723373 1.082977 3.405729 9.109487 2.154193 4.737874 6.198681 6.520370 7.576988 4.846178 5.528480 6.114606 7.830689 8.773255 4.954572 8.144297 9.499866 7.232159 9.646170 0.000000 2.870576 7.260475 7.560088 8.239148 4.507938 5.381142 5.591016 6.866129 5.189061 4.688038 3.414206 4.684244 4.511426 6.189411 3.870578 2.157804 5.010213 6.562264 7.695995 6.039796 3.406607 1.082955 8.139816 2.152322 5.954642 6.528434 7.278011 7.533757 5.415024 4.694712 3.957842 6.907590 7.548056 2.472954 4.905479 7.488386 7.817307 6.660697 4.298069 0.000000 10.197728 3.195934 2.115430 2.160677 5.656766 5.213216 6.703779 4.549277 4.877047 7.731192 8.049448 5.340284 4.695794 5.320358 8.762285 7.932015 4.988592 5.577517 3.167466 5.425254 9.299441 8.515493 1.078757 9.164664 7.130700 6.840059 5.234756 4.778293 8.677731 7.613166 4.771447 5.823473 2.576512 7.607173 5.267576 6.234276 4.192387 5.988762 9.993681 8.665676 0.000000 4.872125 6.238734 7.254876 7.879450 3.999985 4.120205 3.144678 5.137568 5.162831 2.730820 2.155446 3.812297 5.761568 5.950504 1.085163 3.390212 6.948483 7.105199 6.706143 7.549211 2.138976 3.872755 8.146025 3.376107 2.607002 3.977766 4.857600 5.718027 2.648141 3.766474 5.548871 5.891109 7.404835 4.291391 7.574468 7.829818 6.347564 8.538776 2.470184 4.955692 9.093375 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:5.3142,-1.0201,-1.4552;-2.9214,-1.5327,.455;-3.7269,-.8825,-.4211;-3.6896,-2.9934,-1.009;.485,-1.9027,-.252;-.9214,-.0907,1.0168;-.1619,.3983,2.2938;-2.1776,-.869,1.5286;-1.352,1.0652,.1017;.9888,1.3903,2.0486;2.1057,.8374,1.1939;-.0953,-1.0696,.2932;-1.0443,1.0919,-1.2597;-2.1061,2.1121,.6491;2.94,-.1751,1.682;2.2976,1.2839,-.1163;-1.4787,2.1475,-2.0624;-2.5414,3.1633,-.1535;-2.9171,-2.8113,.0632;-2.2279,3.185,-1.5134;3.925,-.7469,.8828;3.2788,.7256,-.9343;-4.1789,-1.7848,-1.2887;4.0753,-.2917,-.424;.2103,-.4844,2.8207;-.8982,.8731,2.9466;-1.8879,-1.6576,2.2208;-2.8546,-.183,2.0348;1.3801,1.6668,3.0324;.5957,2.3034,1.5966;-.4592,.2962,-1.7049;-2.3543,2.1129,1.7046;-3.9012,.1182,-.3536;1.6639,2.0681,-.5144;-1.2268,2.1545,-3.1169;-3.1202,3.9681,.2857;-2.3461,-3.5654,.582;-2.5636,4.006,-2.1369;4.5612,-1.5347,1.267;3.4138,1.0733,-1.951;-4.8508,-1.5286,-2.0928;2.8139,-.5343,2.6981; 0.3470960 0.1436356 0.1285095 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= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.62D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21441056477 -1414.21441056463 0.000000000137 -1414.21441056 2 1.408826744271e+03 -7.540596804408e+03 2.590063245045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1692 297.38 0.0053 0.000 88 89 0.70486 -1414.06119460 2 Singlet-A 4.5970 269.70 0.0292 0.000 85 89 -0.19063 86 89 -0.45275 87 89 0.50447 3 Singlet-A 4.6639 265.84 0.0022 0.000 85 89 -0.33387 86 89 0.52003 87 89 0.33900 4 Singlet-A 4.8117 257.67 0.0061 0.000 85 89 0.58807 86 89 0.14781 87 89 0.35938 5 Singlet-A 4.9977 248.08 0.0273 0.000 87 90 -0.10696 87 92 -0.22907 87 93 0.11554 88 90 0.49013 88 91 -0.23707 88 92 0.14161 88 93 0.28835 6 Singlet-A 5.1729 239.68 0.0148 0.000 87 92 0.17546 88 90 0.47514 88 91 0.34330 88 92 -0.15705 88 93 -0.26842 7 Singlet-A 5.2848 234.61 0.0022 0.000 85 90 0.34862 85 91 0.11982 86 91 -0.34622 86 93 -0.11382 87 90 -0.24796 88 91 -0.31114 88 92 -0.10613 88 93 -0.15547 8 Singlet-A 5.3662 231.05 0.0009 0.000 85 90 0.17388 86 91 -0.20854 87 90 -0.19999 88 90 -0.13906 88 91 0.46277 88 92 0.12467 88 93 0.33063 9 Singlet-A 5.4829 226.13 0.1604 0.000 85 90 0.10912 87 90 0.11473 87 91 -0.10228 87 93 0.13050 88 92 0.59745 88 93 -0.25440 10 Singlet-A 5.7187 216.80 0.0302 0.000 85 90 0.28194 86 91 -0.11106 87 90 0.57829 87 91 0.14859 87 92 -0.10324 88 93 0.13191 PT38251.100S 2024-12-24T05:29:38.000 -101.56078 -14.48147 -14.47139 -14.37028 -14.33864 -10.30710 -10.30544 -10.27350 -10.26779 -10.24395 -10.23814 -10.21604 -10.20330 -10.19800 -10.19610 -10.19486 -10.19452 -10.19335 -10.19270 -10.19186 -10.19134 -10.18727 -10.18670 -10.18592 -9.47536 -7.23976 -7.23030 -7.22997 -1.17636 -0.98579 -0.95056 -0.93823 -0.90046 -0.89455 -0.86012 -0.84844 -0.79436 -0.77621 -0.77019 -0.76597 -0.74727 -0.72080 -0.71247 -0.69992 -0.65468 -0.63423 -0.62903 -0.62536 -0.61472 -0.59042 -0.56108 -0.55943 -0.55287 -0.53566 -0.51760 -0.50899 -0.49685 -0.49354 -0.48301 -0.47759 -0.46952 -0.46807 -0.45556 -0.44707 -0.44361 -0.43844 -0.42733 -0.41831 -0.41094 -0.40020 -0.39599 -0.39149 -0.38355 -0.37481 -0.37424 -0.36588 -0.36409 -0.36220 -0.35632 -0.35327 -0.35023 -0.34378 -0.33165 -0.32432 -0.28082 -0.27733 -0.27164 -0.25199 -0.08323 -0.04438 -0.03815 -0.03301 -0.02863 -0.02103 -0.01290 -0.00377 0.00086 0.00182 0.00426 0.00624 0.00757 0.01905 0.02283 0.02504 0.02778 0.02997 0.03631 0.04081 0.04524 0.04713 0.04899 0.05079 0.05478 0.05608 0.06280 0.06625 0.07177 0.07708 0.07810 0.08183 0.08554 0.08648 0.09226 0.09693 0.10039 0.10096 0.10375 0.10629 0.11128 0.11314 0.11696 0.11931 0.12145 0.12317 0.12431 0.12858 0.13034 0.13497 0.13701 0.14118 0.14403 0.14580 0.15023 0.15242 0.15637 0.15692 0.16111 0.16316 0.16491 0.16827 0.17092 0.17177 0.17499 0.17779 0.17864 0.18172 0.18554 0.18660 0.19448 0.19534 0.19933 0.19969 0.20088 0.20390 0.20610 0.20842 0.20864 0.21427 0.21440 0.21780 0.21954 0.22264 0.22492 0.22698 0.22801 0.23058 0.23267 0.23701 0.23767 0.24085 0.24291 0.24730 0.24879 0.25315 0.25387 0.25650 0.25961 0.26064 0.26303 0.26914 0.26966 0.27368 0.27466 0.27683 0.27763 0.28351 0.28525 0.28923 0.29148 0.29395 0.29806 0.30030 0.30228 0.30407 0.30679 0.30838 0.31255 0.31760 0.32357 0.32982 0.33243 0.33280 0.33443 0.33792 0.34002 0.34861 0.34922 0.35349 0.36165 0.36412 0.36608 0.37121 0.38359 0.39259 0.39833 0.40260 0.41320 0.41932 0.42954 0.44685 0.45318 0.45593 0.47723 0.47848 0.48510 0.49679 0.50929 0.51006 0.51165 0.52265 0.52924 0.53398 0.54008 0.54228 0.54806 0.55876 0.56266 0.57185 0.57368 0.57704 0.57973 0.58262 0.58897 0.59513 0.59706 0.60511 0.60801 0.61388 0.61657 0.62331 0.63259 0.64291 0.64602 0.64702 0.64934 0.65457 0.65803 0.66622 0.67061 0.67555 0.67706 0.68750 0.68826 0.69121 0.69508 0.69748 0.69951 0.70469 0.71088 0.71428 0.71851 0.72444 0.73086 0.73210 0.73623 0.74186 0.74731 0.74997 0.75847 0.76070 0.76991 0.77047 0.77320 0.78139 0.78421 0.79176 0.79545 0.80309 0.80663 0.81677 0.82543 0.83198 0.83353 0.84251 0.84629 0.84990 0.85392 0.85905 0.86145 0.86330 0.86908 0.87426 0.87631 0.87989 0.88887 0.89208 0.89751 0.91300 0.91384 0.92607 0.92868 0.93276 0.93916 0.94744 0.95325 0.95803 0.96152 0.96659 0.96997 0.98215 0.98432 1.00061 1.00639 1.00913 1.01748 1.02365 1.03651 1.04511 1.04847 1.05227 1.06292 1.06722 1.07836 1.08840 1.09087 1.10828 1.11557 1.13012 1.13403 1.13973 1.15144 1.16144 1.17170 1.18335 1.18962 1.19902 1.21031 1.22257 1.22712 1.24359 1.25310 1.28063 1.28092 1.29184 1.29335 1.30596 1.30739 1.31398 1.31964 1.33430 1.37665 1.38565 1.39209 1.39865 1.44040 1.45572 1.46485 1.47602 1.48647 1.50071 1.50688 1.51176 1.51951 1.52386 1.53912 1.54445 1.55456 1.55894 1.56432 1.57148 1.57219 1.57462 1.58653 1.59653 1.60826 1.61757 1.62020 1.62713 1.63686 1.64257 1.64965 1.65480 1.65927 1.66299 1.66664 1.66962 1.69224 1.69903 1.70116 1.70371 1.72103 1.72581 1.73033 1.73308 1.73913 1.75000 1.75194 1.75778 1.76118 1.77088 1.77515 1.78041 1.79257 1.79362 1.80772 1.80898 1.82332 1.83566 1.84393 1.85015 1.86324 1.88609 1.89165 1.90387 1.91718 1.92275 1.92709 1.93306 1.93696 1.94739 1.95053 1.95499 1.96187 1.97229 1.97334 1.98527 1.99198 2.00879 2.01249 2.01448 2.03572 2.05456 2.06889 2.07524 2.07929 2.08537 2.09155 2.09650 2.10465 2.12132 2.13435 2.14719 2.16685 2.18743 2.19578 2.20164 2.22314 2.23312 2.25779 2.26671 2.27089 2.28469 2.28745 2.29039 2.30469 2.32779 2.32951 2.33436 2.35965 2.36578 2.38469 2.40120 2.40458 2.41212 2.41856 2.42848 2.43447 2.44113 2.44689 2.45566 2.46269 2.50182 2.51325 2.52754 2.53879 2.55126 2.58102 2.58931 2.60068 2.60880 2.62471 2.62674 2.63536 2.63972 2.64268 2.65619 2.67307 2.67807 2.68007 2.69671 2.71907 2.72193 2.73505 2.74255 2.74508 2.75425 2.75856 2.76580 2.77410 2.77675 2.78478 2.79149 2.80253 2.81200 2.81642 2.81987 2.83331 2.83800 2.84308 2.85379 2.85842 2.86930 2.87577 2.88723 2.89102 2.89560 2.90016 2.90530 2.91742 2.91954 2.93625 2.94498 2.95121 2.95660 2.96940 2.98345 3.00416 3.01190 3.02232 3.03351 3.07784 3.09107 3.09940 3.10610 3.12020 3.12941 3.14047 3.16844 3.18132 3.20270 3.22006 3.25042 3.26793 3.28657 3.31783 3.36157 3.36821 3.39614 3.41938 3.47055 3.49388 3.51311 3.52284 3.52870 3.56382 3.58087 3.60800 3.63218 3.66042 3.68682 3.73539 3.73809 3.77802 3.79262 3.80684 3.81109 3.85109 3.86006 3.88990 3.92512 3.97881 4.00001 4.02452 4.04012 4.05917 4.09096 4.11180 4.14796 4.15130 4.15543 4.17197 4.19365 4.25340 4.32914 4.39695 4.44161 4.70393 4.73248 4.82097 4.83437 4.83982 5.11790 5.42329 9.77661 23.58312 23.63228 23.78468 23.83008 23.87453 23.88660 23.90020 23.92486 23.95703 23.96245 23.96886 23.99029 24.06279 24.06713 24.08319 24.09488 24.17330 24.17967 24.37658 25.85308 26.11785 26.63051 35.42674 35.48279 35.62770 35.90631 215.76931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.369347 0.153242 -0.080012 -0.158809 -0.331676 1.435870 -0.410183 -0.642020 0.580826 -0.736829 1.144550 -0.185034 -0.498227 -0.328895 -0.948071 -0.410295 -0.596537 -0.372381 0.015831 -0.143144 -0.625771 -0.656375 0.064123 0.675754 0.199597 0.193432 0.258780 0.263040 0.189738 0.175883 0.171314 0.169488 0.419738 0.168971 0.167695 0.168239 0.232148 0.167902 0.178676 0.177561 0.225290 0.157228 1.00000 -18.6953 1.8853 5.5579 19.5948 -105.5686 -137.4599 -121.7283 4.5234 5.8725 -12.7804 16.0170 -15.8743 -0.1427 4.5234 5.8725 -12.7804 -309.6095 24.4347 13.6851 -41.1983 -5.6864 5.7122 -37.0822 7.2212 25.0583 -0.7722 -7195.5143 -2544.9224 -1415.4232 17.7601 267.5057 -150.2828 -149.6985 18.0271 -36.0394 -1677.1503 -1372.7912 -651.8987 -65.0217 -58.7075 -3.0816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum fenbuconazole CONF25 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2144106 RMSD=3.302e-09 PG=C01 [X(C19H18Cl1N4)] 0 -4.7505886806 -1.6202920054 -2.4377232599 0 1.412915889 2.4671908555 1.6903274334 0 2.4813863887 2.7729987916 0.9130823612 0 1.1976065485 4.5476264042 0.988298889 0 -1.491848102 1.1737547883 0.2310579643 0 0.6729084294 0.0917256949 1.2382044211 0 0.3145814702 -1.1910287455 2.0583773008 0 1.1807095671 1.1448890124 2.2767953887 0 1.7508091949 -0.1643034884 0.1744324243 0 0.0094501591 -2.4511526846 1.2294143743 0 -1.1796499901 -2.3079627206 0.307773127 0 -0.5477689472 0.6554310341 0.641212985 0 1.5759496859 0.1916891315 -1.1640978295 0 2.9623241062 -0.7471061851 0.5704236842 0 -2.4749047599 -2.2068704001 0.8287527121 0 -1.0104728072 -2.2199143336 -1.0765625794 0 2.5916457208 -0.0329324776 -2.094180768 0 3.9761799818 -0.9680499457 -0.3580634542 0 0.651276668 3.5663344814 1.7081594594 0 3.7935755351 -0.6121017838 -1.6952880256 0 -3.5726748017 -2.0001617609 -0.0007421989 0 -2.096204248 -2.0136718624 -1.9262672992 0 2.3289775576 4.0312392635 0.507112059 0 -3.3652776725 -1.897404894 -1.3733579034 0 -0.5362629486 -0.9505132132 2.701460789 0 1.1616152061 -1.4025618857 2.715283717 0 0.4459192556 1.2946987068 3.0658038405 0 2.1142622055 0.8034607843 2.7207806714 0 -0.1732020738 -3.2601854724 1.943357712 0 0.8922881501 -2.732653191 0.6516910022 0 0.6467295511 0.6397915706 -1.494953644 0 3.1185675726 -1.0336843939 1.6043836988 0 3.2228046679 2.1009464118 0.7263182775 0 -0.0162758649 -2.2970169769 -1.5018453993 0 2.4371884153 0.2455579596 -3.1305291584 0 4.90611786 -1.4238902064 -0.0370724651 0 -0.2794890951 3.6070833344 2.2519875742 0 4.5819121089 -0.7882897414 -2.4184946513 0 -4.5703367814 -1.9162974913 0.4121460283 0 -1.9531111603 -1.93874914 -2.9971088485 0 3.0500207112 4.5270414601 -0.1237550098 0 -2.6320490089 -2.277916902 1.9001244229 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-4.7506,-1.6203,-2.4377;1.4129,2.4672,1.6903;2.4814,2.773,.9131;1.1976,4.5476,.9883;-1.4918,1.1738,.2311;.6729,.0917,1.2382;.3146,-1.191,2.0584;1.1807,1.1449,2.2768;1.7508,-.1643,.1744;.0095,-2.4512,1.2294;-1.1797,-2.308,.3078;-.5478,.6554,.6412;1.5759,.1917,-1.1641;2.9623,-.7471,.5704;-2.4749,-2.2069,.8288;-1.0105,-2.2199,-1.0766;2.5916,-.0329,-2.0942;3.9762,-.968,-.3581;.6513,3.5663,1.7082;3.7936,-.6121,-1.6953;-3.5727,-2.0002,-.0007;-2.0962,-2.0137,-1.9263;2.329,4.0312,.5071;-3.3653,-1.8974,-1.3734;-.5363,-.9505,2.7015;1.1616,-1.4026,2.7153;.4459,1.2947,3.0658;2.1143,.8035,2.7208;-.1732,-3.2602,1.9434;.8923,-2.7327,.6517;.6467,.6398,-1.495;3.1186,-1.0337,1.6044;3.2228,2.1009,.7263;-.0163,-2.297,-1.5018;2.4372,.2456,-3.1305;4.9061,-1.4239,-.0371;-.2795,3.6071,2.252;4.5819,-.7883,-2.4185;-4.5703,-1.9163,.4121;-1.9531,-1.9387,-2.9971;3.05,4.527,-.1238;-2.632,-2.2779,1.9001; 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 fenbuconazole CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1250 A 1106 A 1106 1607 1250 88 88 2127.5497109066 42 42 42 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 -0.0531977472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.469776 0.000000 9.101119 1.356192 0.000000 9.228319 2.206222 2.191586 0.000000 5.054551 3.498585 4.336973 4.380592 0.000000 6.771837 2.528806 3.250465 4.493641 2.621317 0.000000 6.786393 3.837235 4.660500 5.903979 3.492060 1.564142 0.000000 8.065557 1.465042 2.490425 3.638562 3.365775 1.563869 2.500879 0.000000 7.156216 3.055630 3.115621 4.813595 3.508338 1.535914 2.581891 2.541442 0.000000 6.065987 5.135393 5.788117 7.103011 4.048526 2.628019 1.538895 3.924331 3.061862 0.000000 4.556561 5.606688 6.291721 7.287905 3.496528 3.171148 2.558297 4.622827 3.633269 1.511253 0.000000 5.685284 2.868344 3.705913 4.279718 1.152463 1.471127 2.482220 2.429473 2.484615 3.210504 3.048304 0.000000 6.703021 3.654071 3.434771 4.873412 3.510313 2.568372 3.726567 3.592290 1.396055 3.894539 4.000999 2.825665 0.000000 8.324688 3.739860 3.569293 5.596699 4.862564 2.528042 3.069465 3.108939 1.401512 3.472392 4.434096 3.780592 2.410796 0.000000 4.024013 6.140383 7.026452 7.689995 3.571032 3.919174 3.213276 5.166685 4.738868 2.528285 1.399759 3.455690 5.112139 5.635699 0.000000 4.025018 5.957973 6.409442 7.412076 3.668594 3.679076 3.555590 5.231462 3.662677 2.532043 1.397411 3.381192 3.537383 4.545860 2.403114 0.000000 7.519717 4.686419 4.114491 5.694431 4.851572 3.847322 4.875443 4.741670 2.422988 4.854051 5.016754 4.220444 1.395402 2.783445 6.240151 4.335169 0.000000 8.994826 4.750485 4.224413 6.321064 5.902010 3.818743 4.392745 4.384250 2.425250 4.522679 5.368546 4.909212 2.784922 1.392411 6.675305 5.191350 2.409457 0.000000 8.559766 1.337359 2.147284 1.334020 3.535428 3.506313 4.782104 2.543038 4.180783 6.070526 6.310368 3.324070 4.526932 5.024057 6.623916 6.633006 5.583686 5.990401 0.000000 8.635415 5.158680 4.470385 6.368947 5.902186 4.340428 5.150588 5.068681 2.805222 5.124022 5.623270 5.090496 2.417872 2.417158 6.943192 5.103603 1.392547 1.395784 6.238335 0.000000 2.733251 6.904569 7.763362 8.161331 3.802278 4.892439 4.472743 6.137849 5.633875 3.814223 2.432384 4.076069 5.715413 6.678517 1.391362 2.787572 6.800833 7.627460 7.193608 7.685040 0.000000 2.731683 6.743279 7.206140 7.899020 3.896022 4.702613 4.729273 6.195192 4.757375 3.818834 2.432615 4.014189 4.350774 5.781554 2.787629 1.394040 5.091901 6.358179 7.203762 6.058651 2.426478 0.000000 9.525341 2.164582 1.330868 1.333490 4.779135 4.335531 5.808296 3.575097 4.248239 6.922668 7.248150 4.437312 4.254661 4.820552 7.880022 7.262016 4.832516 5.334294 2.115025 5.343803 8.453710 7.876834 0.000000 1.768828 7.160098 7.824574 8.242315 3.939024 5.204214 5.081057 6.576106 5.619043 4.297656 2.787782 4.302769 5.368783 6.718632 2.395376 2.395246 6.283373 7.469372 7.448551 7.280441 1.391994 1.389163 8.432647 0.000000 6.679847 4.062313 5.115569 6.014214 3.395372 2.165520 1.093316 2.742088 3.497813 2.171783 2.826014 2.612242 4.550672 4.101561 2.973853 4.013691 5.798616 5.451893 4.774810 6.180083 4.198030 4.997959 6.151636 5.050156 0.000000 7.845702 4.011069 4.735508 6.195846 4.455295 2.157196 1.092583 2.584984 2.887275 2.152867 3.478129 3.385129 4.214607 2.876213 4.174948 4.445687 5.201136 4.189993 5.095555 5.196651 5.490667 5.703581 5.980381 6.120018 1.757080 0.000000 8.111084 2.049818 3.310998 3.932251 3.435892 2.199724 2.685330 1.088528 3.491626 4.194548 4.819583 2.697169 4.515049 4.090010 5.079035 5.624303 5.743883 5.413468 2.654374 6.124597 6.033979 6.506034 4.193026 6.664901 2.477580 2.812526 0.000000 8.922495 2.078874 2.698450 4.226172 4.397712 2.186801 2.766879 1.088677 2.748191 4.152941 5.133558 3.381261 3.969424 2.783434 5.805370 5.772745 4.910326 4.010520 3.286214 4.932096 6.899872 6.874541 3.919820 7.354047 3.178377 2.402936 1.773055 0.000000 6.544890 5.948330 6.671403 7.984559 4.932608 3.528236 2.128984 4.620491 4.051592 1.094354 2.143549 4.143421 4.962988 4.246415 2.765800 3.301985 5.861848 5.269516 6.880150 5.998951 4.113830 4.497303 7.841465 4.800742 2.457869 2.414202 4.731825 4.727589 0.000000 6.528697 5.328058 5.736354 7.294450 4.595766 2.892964 2.165437 4.214200 2.749774 1.091975 2.142795 3.681438 3.509453 2.869503 3.412592 2.621118 4.209052 3.693754 6.391515 4.292146 4.571445 4.011719 6.916301 4.788040 3.068931 2.469837 4.716646 4.275331 1.755552 0.000000 5.926874 3.751326 3.703401 4.662744 2.799598 2.787690 4.011033 3.842701 2.156945 4.169202 3.908291 2.447505 1.083380 3.398713 4.821586 3.331559 2.143439 3.868193 4.338733 3.392641 5.196671 3.840649 4.282539 4.748511 4.640952 4.707697 4.611913 4.466862 5.263468 4.005217 0.000000 8.866023 3.895223 3.921063 5.934702 5.292896 2.716962 2.844856 2.992259 2.161330 3.437503 4.666868 4.150040 3.397896 1.084257 5.767573 5.063950 3.867626 2.142663 5.220964 3.394289 6.948614 6.373360 5.242224 7.187017 3.816842 2.280314 3.834080 2.372778 3.988478 2.958114 4.303068 0.000000 9.350603 2.083062 1.017957 3.186896 4.830416 3.286482 4.590125 2.736453 2.757300 5.594672 6.244619 4.039057 3.151360 2.864185 7.143646 6.311961 3.592634 3.340987 3.118354 3.681112 7.970335 7.228980 2.138459 7.987383 5.229071 4.525379 3.719452 2.624922 6.461871 5.366615 3.702052 3.256958 0.000000 4.873145 5.910180 6.146158 7.384001 4.150485 3.699857 3.742708 5.249535 3.237432 2.735727 2.151343 3.686751 2.973704 3.945704 3.388904 1.084084 3.504026 4.360515 6.717786 4.170291 3.871616 2.141616 7.041516 3.375205 4.444237 4.468966 5.829019 5.655327 3.580746 2.377601 3.010726 4.590415 5.899020 0.000000 7.458252 5.406056 4.768721 6.083511 5.253489 4.714041 5.787399 5.623762 3.400276 5.672325 5.605703 4.827422 2.147437 3.867583 6.768972 4.709958 1.084173 3.395277 6.134325 2.152971 7.138437 5.206344 5.251240 6.430284 6.654630 6.206200 6.592450 5.886711 6.696917 5.055853 2.456882 4.951781 4.351429 3.890602 0.000000 9.952571 5.506985 4.939230 7.103763 6.910400 4.673701 5.052459 5.082448 3.404007 5.161067 6.159308 5.876098 3.869148 2.146025 7.472764 6.059723 3.394590 1.084256 6.786151 2.155558 8.498431 7.276635 6.057741 8.392012 6.110905 4.647281 6.075520 4.512350 5.752702 4.277626 4.952433 2.458043 3.980048 5.209402 4.295596 0.000000 8.325237 2.116377 3.179748 2.159477 3.387486 3.780550 4.838624 2.862725 4.760431 6.150721 6.291107 3.373251 5.174670 5.682955 6.375540 6.750369 6.354708 6.771627 1.078765 7.069113 6.881937 7.235410 3.166796 7.277679 4.586899 5.233352 2.556489 3.716196 6.875022 6.642761 4.868498 5.788169 4.106358 7.001353 6.903019 7.578985 0.000000 9.369534 6.125611 5.309839 7.178563 6.910884 5.424591 6.197959 6.111555 3.889444 6.081099 6.552674 6.144898 3.401423 3.399764 7.896559 5.926643 2.153347 2.155134 7.172302 1.084225 8.591359 6.807429 6.071470 8.091988 7.241269 6.199310 7.177939 5.919047 6.909930 5.178795 4.286958 4.287790 4.481596 4.925428 2.485090 2.486015 8.047728 0.000000 2.870865 7.526489 8.483351 8.682363 4.365582 5.675046 5.205624 6.776600 6.563755 4.682782 3.414828 4.779886 6.686179 7.624503 2.156114 3.870538 7.818103 8.633385 7.681416 8.723373 1.082977 3.405729 9.109487 2.154193 4.737874 6.198681 6.520370 7.576988 4.846178 5.528480 6.114606 7.830689 8.773255 4.954572 8.144297 9.499866 7.232159 9.646170 0.000000 2.870576 7.260475 7.560088 8.239148 4.507938 5.381142 5.591016 6.866129 5.189061 4.688038 3.414206 4.684244 4.511426 6.189411 3.870578 2.157804 5.010213 6.562264 7.695995 6.039796 3.406607 1.082955 8.139816 2.152322 5.954642 6.528434 7.278011 7.533757 5.415024 4.694712 3.957842 6.907590 7.548056 2.472954 4.905479 7.488386 7.817307 6.660697 4.298069 0.000000 10.197728 3.195934 2.115430 2.160677 5.656766 5.213216 6.703779 4.549277 4.877047 7.731192 8.049448 5.340284 4.695794 5.320358 8.762285 7.932015 4.988592 5.577517 3.167466 5.425254 9.299441 8.515493 1.078757 9.164664 7.130700 6.840059 5.234756 4.778293 8.677731 7.613166 4.771447 5.823473 2.576512 7.607173 5.267576 6.234276 4.192387 5.988762 9.993681 8.665676 0.000000 4.872125 6.238734 7.254876 7.879450 3.999985 4.120205 3.144678 5.137568 5.162831 2.730820 2.155446 3.812297 5.761568 5.950504 1.085163 3.390212 6.948483 7.105199 6.706143 7.549211 2.138976 3.872755 8.146025 3.376107 2.607002 3.977766 4.857600 5.718027 2.648141 3.766474 5.548871 5.891109 7.404835 4.291391 7.574468 7.829818 6.347564 8.538776 2.470184 4.955692 9.093375 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:5.3142,-1.0201,-1.4552;-2.9214,-1.5327,.455;-3.7269,-.8825,-.4211;-3.6896,-2.9934,-1.009;.485,-1.9027,-.252;-.9214,-.0907,1.0168;-.1619,.3983,2.2938;-2.1776,-.869,1.5286;-1.352,1.0652,.1017;.9888,1.3903,2.0486;2.1057,.8374,1.1939;-.0953,-1.0696,.2932;-1.0443,1.0919,-1.2597;-2.1061,2.1121,.6491;2.94,-.1751,1.682;2.2976,1.2839,-.1163;-1.4787,2.1475,-2.0624;-2.5414,3.1633,-.1535;-2.9171,-2.8113,.0632;-2.2279,3.185,-1.5134;3.925,-.7469,.8828;3.2788,.7256,-.9343;-4.1789,-1.7848,-1.2887;4.0753,-.2917,-.424;.2103,-.4844,2.8207;-.8982,.8731,2.9466;-1.8879,-1.6576,2.2208;-2.8546,-.183,2.0348;1.3801,1.6668,3.0324;.5957,2.3034,1.5966;-.4592,.2962,-1.7049;-2.3543,2.1129,1.7046;-3.9012,.1182,-.3536;1.6639,2.0681,-.5144;-1.2268,2.1545,-3.1169;-3.1202,3.9681,.2857;-2.3461,-3.5654,.582;-2.5636,4.006,-2.1369;4.5612,-1.5347,1.267;3.4138,1.0733,-1.951;-4.8508,-1.5286,-2.0928;2.8139,-.5343,2.6981; 0.3470960 0.1436356 0.1285095 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= 1106 RedAO= T EigKep= 1.07D-06 NBF= 1106 NBsUse= 1101 1.00D-06 EigRej= 9.07D-07 NBFU= 1101 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= 1236 1236 1236 1236 1236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21976194638 -1414.28489495125 -0.065133004868 -1414.28487621467 0.000018736580 -1414.28518201769 -0.000305803022 -1414.28522301396 -0.000040996271 -1414.28522832661 -0.000005312651 -1414.28522935573 -0.000001029116 -1414.28522941288 -0.000000057147 -1414.28522942062 -0.000000007743 -1414.28522942113 -0.000000000515 -1414.28522942132 -0.000000000184 -1414.28522942143 -0.000000000110 -1414.28522942 12 1.408510617714e+03 -7.540694536169e+03 2.590406284507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412431247 LenY= 1410867497 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. PT41394.100S 2024-12-24T06:56:18.000 -101.55894 -14.47974 -14.46945 -14.36904 -14.33656 -10.30486 -10.30302 -10.27145 -10.26622 -10.24213 -10.23669 -10.21462 -10.20204 -10.19655 -10.19465 -10.19347 -10.19333 -10.19197 -10.19135 -10.19027 -10.18976 -10.18586 -10.18531 -10.18470 -9.47365 -7.23735 -7.22897 -7.22864 -1.17194 -0.98236 -0.94752 -0.93490 -0.89791 -0.89252 -0.85827 -0.84634 -0.79271 -0.77441 -0.76872 -0.76437 -0.74550 -0.71810 -0.71086 -0.69764 -0.65333 -0.63289 -0.62751 -0.62361 -0.61336 -0.58908 -0.56002 -0.55810 -0.55063 -0.53389 -0.51622 -0.50767 -0.49524 -0.49177 -0.48188 -0.47617 -0.46840 -0.46691 -0.45437 -0.44586 -0.44245 -0.43709 -0.42615 -0.41754 -0.40986 -0.39968 -0.39494 -0.39121 -0.38270 -0.37405 -0.37321 -0.36474 -0.36300 -0.36113 -0.35569 -0.35237 -0.34930 -0.34263 -0.33121 -0.32358 -0.28065 -0.27706 -0.27144 -0.25157 -0.08222 -0.04449 -0.03838 -0.03369 -0.02921 -0.02132 -0.01376 -0.00402 -0.00041 0.00114 0.00352 0.00538 0.00620 0.01771 0.02165 0.02358 0.02677 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0.86655 0.87356 0.87416 0.87658 0.88027 0.88476 0.90234 0.90809 0.90982 0.91669 0.92373 0.92766 0.93534 0.93749 0.94156 0.94488 0.95346 0.96079 0.96253 0.97233 0.97652 0.98169 0.98921 0.99429 0.99814 1.00061 1.00262 1.00976 1.01475 1.01694 1.02957 1.02995 1.03539 1.03822 1.04995 1.05174 1.05413 1.06543 1.06775 1.07509 1.08221 1.08568 1.09057 1.09494 1.09869 1.10188 1.10641 1.11449 1.11943 1.12611 1.12677 1.13495 1.13616 1.14471 1.14603 1.15048 1.15376 1.16211 1.16578 1.16656 1.17272 1.17444 1.18047 1.18572 1.18837 1.19341 1.19917 1.20174 1.20603 1.20959 1.21897 1.22176 1.22248 1.22638 1.22967 1.23430 1.23540 1.23923 1.24920 1.25044 1.25545 1.25973 1.26215 1.26913 1.27311 1.27774 1.28287 1.28610 1.28994 1.29676 1.30178 1.30656 1.31026 1.31144 1.31554 1.32111 1.32624 1.32726 1.32939 1.33221 1.33922 1.34117 1.34638 1.35170 1.35655 1.36015 1.36691 1.37046 1.37297 1.37795 1.38445 1.38728 1.39225 1.39404 1.40009 1.40790 1.41217 1.41286 1.41974 1.42378 1.42680 1.43062 1.43900 1.44211 1.44573 1.45205 1.45422 1.46025 1.46518 1.47516 1.48134 1.48839 1.49344 1.49719 1.50732 1.50984 1.51207 1.52207 1.53157 1.53748 1.53871 1.54234 1.55288 1.55707 1.55887 1.56293 1.57039 1.58085 1.59032 1.59083 1.59932 1.60520 1.61128 1.61826 1.63122 1.63520 1.64224 1.65390 1.65925 1.66368 1.66711 1.66872 1.67851 1.68256 1.69109 1.69906 1.70627 1.71147 1.72551 1.73094 1.73832 1.74182 1.74947 1.76376 1.76797 1.77831 1.78227 1.79171 1.80741 1.81411 1.82159 1.82465 1.83473 1.84049 1.84731 1.85396 1.86559 1.87236 1.88162 1.88185 1.89241 1.89729 1.90076 1.91296 1.91533 1.92217 1.92953 1.93962 1.95728 1.95996 1.96837 1.98008 1.98902 1.99344 1.99902 2.00258 2.00886 2.01129 2.01628 2.02816 2.04177 2.04638 2.04882 2.05224 2.06226 2.06758 2.08135 2.08429 2.09118 2.09591 2.10190 2.11571 2.12247 2.13065 2.13591 2.14458 2.15214 2.15983 2.16880 2.18266 2.19022 2.19533 2.20027 2.21194 2.21594 2.22963 2.23496 2.24024 2.24238 2.26369 2.26532 2.26900 2.28095 2.30188 2.31182 2.32369 2.33677 2.33711 2.34697 2.35873 2.37540 2.38400 2.38814 2.39049 2.39504 2.41532 2.42394 2.42588 2.43215 2.44914 2.45652 2.46255 2.47277 2.47863 2.48711 2.49116 2.50768 2.51549 2.53149 2.53667 2.54386 2.56464 2.56856 2.57306 2.58324 2.58832 2.61888 2.62759 2.64872 2.65761 2.67598 2.68390 2.69178 2.69953 2.71517 2.73199 2.73972 2.75488 2.76095 2.77605 2.78246 2.78798 2.79324 2.79844 2.80378 2.80577 2.81659 2.81922 2.82278 2.83049 2.83982 2.84381 2.84879 2.85811 2.86040 2.86420 2.87367 2.88050 2.88683 2.89869 2.90343 2.90506 2.91035 2.91238 2.91997 2.92392 2.93023 2.93284 2.94157 2.94388 2.95042 2.95757 2.96426 2.97018 2.97692 2.98467 2.99372 3.00134 3.01540 3.01913 3.02411 3.02916 3.04578 3.05338 3.06299 3.07536 3.08426 3.09059 3.10623 3.11015 3.11700 3.12895 3.14007 3.14832 3.15772 3.16366 3.16631 3.17034 3.18668 3.19073 3.19816 3.20515 3.21330 3.21392 3.22513 3.23039 3.23456 3.24083 3.24340 3.24839 3.26431 3.26637 3.27210 3.27468 3.28072 3.28368 3.29319 3.29557 3.29805 3.30578 3.31801 3.32034 3.32798 3.33570 3.34211 3.36156 3.36689 3.37537 3.38311 3.38824 3.39458 3.39940 3.41194 3.41631 3.42194 3.43240 3.43750 3.44550 3.45726 3.46519 3.46805 3.47397 3.47852 3.48401 3.49305 3.50847 3.52101 3.52484 3.52545 3.53361 3.54989 3.55189 3.56090 3.56726 3.57416 3.58532 3.59116 3.59657 3.60337 3.61133 3.61202 3.62624 3.64204 3.64468 3.65291 3.65783 3.66490 3.67384 3.68460 3.68728 3.69045 3.69927 3.71260 3.72094 3.72960 3.73746 3.74829 3.75868 3.77316 3.77783 3.78115 3.78650 3.79266 3.80108 3.80834 3.82579 3.83191 3.83419 3.85104 3.85448 3.87621 3.88800 3.90156 3.91318 3.91938 3.94445 3.95962 3.96768 3.99351 3.99846 4.00530 4.01812 4.02224 4.02691 4.03868 4.04799 4.05218 4.06670 4.08757 4.08824 4.11334 4.12880 4.15009 4.15722 4.16527 4.18151 4.18955 4.19366 4.19876 4.20657 4.21179 4.22104 4.23472 4.23532 4.24533 4.26066 4.26604 4.27171 4.28189 4.28692 4.30682 4.30809 4.31472 4.32383 4.33480 4.34123 4.34779 4.35809 4.36358 4.37142 4.37595 4.38116 4.38729 4.39355 4.40100 4.40732 4.42141 4.43391 4.43875 4.44119 4.45362 4.46185 4.47038 4.47876 4.48200 4.49284 4.49955 4.50398 4.51544 4.51804 4.53003 4.53296 4.54142 4.57042 4.57893 4.58152 4.58655 4.60294 4.60413 4.61432 4.62873 4.64063 4.64636 4.65525 4.66998 4.67793 4.68397 4.69822 4.71665 4.71899 4.73070 4.74007 4.75123 4.75550 4.77971 4.79629 4.80430 4.81774 4.82079 4.84493 4.84889 4.86079 4.87833 4.88229 4.89049 4.90212 4.92703 4.94188 4.96089 4.97633 4.98723 5.00890 5.01894 5.08393 5.09923 5.12627 5.15574 5.17155 5.18898 5.19506 5.21823 5.24160 5.27358 5.30697 5.31819 5.35685 5.36158 5.36504 5.38746 5.39045 5.43612 5.44402 5.47336 5.53307 5.60108 5.64648 5.69227 5.72466 5.79555 5.79639 5.81073 5.83874 5.85176 5.85432 5.88464 5.88882 5.89760 5.93669 5.95011 5.95722 5.95983 6.00332 6.02246 6.18586 6.19142 6.21168 6.26979 6.31543 6.33707 6.58210 6.58864 6.63724 6.68811 7.09159 7.10187 7.10886 7.12907 7.13653 7.14939 7.15664 7.16534 7.18041 7.19425 7.20023 7.21027 7.21464 7.23913 7.23959 7.26734 7.28657 7.29231 7.30257 7.30551 7.31137 7.32587 7.33045 7.35414 7.36358 7.37517 7.38923 7.39737 7.40728 7.41303 7.41546 7.43003 7.43256 7.43723 7.46001 7.47046 7.47593 7.48395 7.49527 7.50945 7.52054 7.52197 7.59096 7.60343 7.61976 7.62788 7.63675 7.63796 7.65829 7.66725 7.69493 7.74440 7.77543 7.79678 7.85334 7.85887 7.86056 7.86749 7.88525 7.88720 7.89889 7.90757 7.92039 7.94792 7.95615 7.95894 7.96417 7.97370 7.98748 7.99123 8.00124 8.07029 8.12448 8.17905 8.20263 8.23006 8.26273 8.27968 8.28654 8.32665 8.33134 8.34856 8.37553 8.38973 8.43489 8.45629 8.46643 8.49939 8.53147 8.71658 8.82173 8.89229 8.96019 9.37103 9.37835 10.03070 10.09252 10.22944 10.25736 10.39458 10.42052 10.48436 10.52860 10.57679 10.61644 10.71424 10.82225 10.85359 10.90278 10.90864 10.95570 11.07889 11.22527 11.27534 11.49009 12.25921 24.02105 24.03844 24.37271 24.44411 24.50873 24.64534 24.91792 24.94638 24.95715 24.96370 24.97094 25.13076 25.34564 25.35865 25.36338 25.39209 25.40371 25.78291 25.78628 26.05294 27.06255 28.12221 36.09933 36.15881 36.31571 37.04470 216.04509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.432878 -0.371512 -0.383472 -0.900379 -1.426749 0.379799 0.070932 0.246703 1.357361 -0.377987 0.916746 0.914241 -0.531589 -0.404671 -0.300895 -0.353153 -0.576626 -0.344625 0.553484 -0.477377 -0.854701 -0.818743 0.659750 1.148192 0.182345 0.174494 0.196448 0.199203 0.153542 0.153145 0.164005 0.164895 0.308656 0.166163 0.157728 0.158188 0.256804 0.157515 0.162452 0.160362 0.245315 0.146889 1.00000 -18.6753 1.8406 5.5132 19.5589 -104.9346 -136.8607 -121.6581 5.1147 6.0346 -12.5200 16.2165 -15.7096 -0.5070 5.1147 6.0346 -12.5200 -309.7795 22.5537 13.5683 -42.0256 -6.7887 5.5635 -37.4348 6.7031 24.5053 -0.9952 -7168.4080 -2535.8939 -1416.2040 31.0324 270.2220 -140.8003 -146.2745 17.7183 -34.7771 -1669.3014 -1370.9443 -651.2489 -62.8833 -56.5534 -0.4093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Single Point fenbuconazole CONF25 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2852294 RMSD=5.140e-09 Dipole=6.1952969,2.5880243,3.7595914 Quadrupole=0.4126173,-3.3840292,2.9714119,14.9008369,-3.5241491,4.1849137 PG=C01 [X(C19H18Cl1N4)] 0 -4.7505886806 -1.6202920054 -2.4377232599 0 1.412915889 2.4671908555 1.6903274334 0 2.4813863887 2.7729987916 0.9130823612 0 1.1976065485 4.5476264042 0.988298889 0 -1.491848102 1.1737547883 0.2310579643 0 0.6729084294 0.0917256949 1.2382044211 0 0.3145814702 -1.1910287455 2.0583773008 0 1.1807095671 1.1448890124 2.2767953887 0 1.7508091949 -0.1643034884 0.1744324243 0 0.0094501591 -2.4511526846 1.2294143743 0 -1.1796499901 -2.3079627206 0.307773127 0 -0.5477689472 0.6554310341 0.641212985 0 1.5759496859 0.1916891315 -1.1640978295 0 2.9623241062 -0.7471061851 0.5704236842 0 -2.4749047599 -2.2068704001 0.8287527121 0 -1.0104728072 -2.2199143336 -1.0765625794 0 2.5916457208 -0.0329324776 -2.094180768 0 3.9761799818 -0.9680499457 -0.3580634542 0 0.651276668 3.5663344814 1.7081594594 0 3.7935755351 -0.6121017838 -1.6952880256 0 -3.5726748017 -2.0001617609 -0.0007421989 0 -2.096204248 -2.0136718624 -1.9262672992 0 2.3289775576 4.0312392635 0.507112059 0 -3.3652776725 -1.897404894 -1.3733579034 0 -0.5362629486 -0.9505132132 2.701460789 0 1.1616152061 -1.4025618857 2.715283717 0 0.4459192556 1.2946987068 3.0658038405 0 2.1142622055 0.8034607843 2.7207806714 0 -0.1732020738 -3.2601854724 1.943357712 0 0.8922881501 -2.732653191 0.6516910022 0 0.6467295511 0.6397915706 -1.494953644 0 3.1185675726 -1.0336843939 1.6043836988 0 3.2228046679 2.1009464118 0.7263182775 0 -0.0162758649 -2.2970169769 -1.5018453993 0 2.4371884153 0.2455579596 -3.1305291584 0 4.90611786 -1.4238902064 -0.0370724651 0 -0.2794890951 3.6070833344 2.2519875742 0 4.5819121089 -0.7882897414 -2.4184946513 0 -4.5703367814 -1.9162974913 0.4121460283 0 -1.9531111603 -1.93874914 -2.9971088485 0 3.0500207112 4.5270414601 -0.1237550098 0 -2.6320490089 -2.277916902 1.9001244229