Gaussian 16 GINC-HAMILTON06 APULGAR Optimization azaconazole CONF10 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 77 77 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H12Cl2N3O2)] C1[X(C12H12Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 289.0532999999998 1 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8406,-1.1498,2.4371;-3.9829,2.2446,-.2107;.5718,-2.6395,.2833;1.3385,-1.5172,-1.5131;2.315,.5954,.2172;2.8077,.9273,-.981;2.4995,2.771,.1281;.8639,-1.367,-.2049;2.0149,-.7641,.6256;-.3767,-.4805,-.1757;1.0879,-3.6051,-.6275;1.0779,-2.8523,-1.938;-1.1799,-.3224,.9536;-.7239,.2466,-1.3106;-2.2879,.5109,.9513;-1.8249,1.0857,-1.3399;2.1353,1.7361,.866;-2.6017,1.2083,-.2025;2.9102,2.2439,-1.0122;2.9143,-1.3726,.5209;1.7614,-.7107,1.6815;.4343,-4.4763,-.6207;2.0965,-3.9162,-.3389;1.864,-3.1604,-2.6256;.1111,-2.916,-2.4455;-.1277,.1593,-2.2075;-2.8965,.6112,1.8396;-2.0653,1.6303,-2.2423;1.7417,1.7644,1.8703;3.2862,2.7754,-1.8721;3.0355,.2325,-1.6876; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600348/Gau-1844841.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600348/" 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 azaconazole CONF10 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 31 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7322 1.7268 1.394 1.4242 1.3997 1.4251 1.3373 1.4509 1.3246 1.3209 1.0169 1.3222 1.3217 1.542 1.5251 1.091 1.0872 1.3947 1.3919 1.5114 1.0892 1.0943 1.0888 1.0938 1.3864 1.3845 1.0805 1.3842 1.0814 1.3828 1.0811 1.0791 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 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 8 8 6 6 9 5 5 19 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 31 31 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 108.5996 108.4919 124.1237 105.9688 129.8631 107.2874 122.3784 130.3342 104.7653 107.4879 108.9478 110.6951 106.9954 110.8607 111.6884 111.6617 108.97 106.0011 110.2141 111.6085 108.2281 123.359 119.3994 117.2167 102.3856 108.718 110.9837 113.5719 112.1082 108.9056 101.9426 108.7468 110.7597 113.6956 112.2785 109.1884 121.7687 116.4248 121.8056 122.1509 119.8034 118.0448 119.0344 120.2805 120.6851 118.8835 119.9865 121.1299 111.3063 121.8743 126.819 119.1858 119.9089 120.9053 110.6715 122.4844 126.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 8 8 8 12 12 12 8 8 8 9 9 17 17 6 6 6 17 17 17 6 6 9 9 5 5 31 31 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 6 6 9 9 9 9 9 9 17 17 17 17 19 19 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 31 19 31 8 20 21 8 20 21 7 29 7 29 7 30 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 10.3739 -105.2322 131.5807 -26.9111 -147.3554 92.8852 12.0968 128.9873 -109.0061 -27.8463 -148.2152 91.7955 177.9311 -1.9661 0.1455 -179.7518 -65.6195 56.363 172.6373 111.6065 -126.4109 -10.1366 -0.2583 179.955 -177.87 2.3433 0.0133 179.869 179.8994 -0.2449 0.2627 -179.9636 -0.1657 179.9864 -176.6111 62.1255 -58.1644 67.4661 -53.7973 -174.0871 -54.0196 -175.283 64.4271 50.6745 -131.1942 169.8657 -12.003 -70.9126 107.2187 -0.7957 178.8286 -178.965 0.6593 -178.9061 1.4685 -0.6611 179.7134 32.7176 149.5619 -85.8484 149.7363 -93.4193 31.1703 -86.2908 30.5535 155.1432 179.4093 -0.666 -0.2341 179.6906 0.2349 -179.6846 179.8666 -0.0528 179.8646 -0.2217 -0.0598 179.8538 -179.865 0.222 0.0536 -179.8595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1773.1574875096 31 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= 506 RedAO= T EigKep= 2.76D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.70D-07 NBFU= 503 Berny optimization. local minimum Step number 34 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00311 0.00462 0.00644 0.00683 0.01070 0.01298 0.01622 0.02190 0.02232 0.02297 0.02304 0.02317 0.02346 0.02426 0.02633 0.02737 0.02782 0.03491 0.03892 0.04739 0.05132 0.05191 0.05387 0.05651 0.05797 0.07082 0.08802 0.09421 0.09719 0.10962 0.11052 0.11117 0.12240 0.13451 0.14108 0.15671 0.15845 0.15999 0.16009 0.16065 0.16235 0.20856 0.21982 0.22397 0.23465 0.24052 0.24622 0.24944 0.25013 0.25134 0.25972 0.27191 0.29517 0.29923 0.32177 0.32641 0.34071 0.34327 0.34634 0.34780 0.34915 0.34979 0.35429 0.35844 0.35870 0.36126 0.36188 0.36324 0.38414 0.38461 0.39380 0.40379 0.42556 0.44834 0.45193 0.46524 0.46886 0.47806 0.48472 0.49433 0.51380 0.52588 0.56592 0.58885 0.61849 0.63926 -2.22562445e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.33417 3.32348 2.67719 2.73541 2.68446 2.73176 2.56025 2.76541 2.52324 2.51559 1.92630 2.52291 2.52016 2.91887 2.89785 2.05918 2.05297 2.64883 2.64187 2.86318 2.05856 2.06658 2.05693 2.06694 2.62988 2.62764 2.04399 2.62541 2.04381 2.62381 2.04541 2.03915 2.03838 1.89462 1.86740 2.14659 1.84868 2.28687 1.87173 2.10781 2.29796 1.83078 1.86727 1.89233 1.93517 1.85312 1.94337 1.96780 1.94066 1.90061 1.85779 1.89976 1.94855 1.91575 2.15641 2.07940 2.04707 1.79121 1.88419 1.91363 1.98896 1.95428 1.92495 1.77123 1.88370 1.91744 1.99507 1.95838 1.92950 2.13144 2.02506 2.12668 2.13203 2.07328 2.07786 2.07213 2.10199 2.10907 2.06976 2.10433 2.10910 1.94190 2.12782 2.21345 2.07467 2.08984 2.11868 1.93164 2.13812 2.21343 0.03698 -1.95494 2.15917 -0.40341 -2.50947 1.67614 0.37134 2.38959 -1.74568 -0.60471 -2.70748 1.47068 3.09539 0.05538 -0.00210 -3.04211 -1.11351 0.97968 3.04395 1.97185 -2.21815 -0.15388 -0.00309 -3.14075 -3.09564 0.04989 0.00660 -3.13592 3.03129 -0.11122 0.00694 -3.13883 -0.00827 3.13430 3.12342 1.02973 -1.08777 1.12222 -0.97148 -3.08898 -1.01025 -3.10395 1.06174 0.93128 -2.23769 3.00819 -0.16078 -1.19418 1.92004 -0.01444 3.12312 -3.12913 0.00844 -3.12337 0.02273 -0.00745 3.13865 0.60443 2.62686 -1.44143 2.63672 -1.62403 0.59086 -1.44646 0.57597 2.79086 3.13180 -0.00910 -0.00600 3.13629 0.00403 -3.13804 3.14110 -0.00097 -3.13693 0.00229 0.00396 -3.14000 3.13788 -0.00132 -0.00323 3.14076 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00039 -0.00035 -0.00036 0.00027 0.00027 0.00025 0.00036 0.00030 0.00032 -0.00019 -0.00020 -0.00020 0.00018 0.00012 -0.00004 -0.00010 -0.00001 -0.00002 -0.00001 0.00027 0.00026 0.00027 -0.00001 0.00002 -0.00025 -0.00022 0.00008 0.00004 0.00014 0.00010 0.00006 0.00002 -0.00008 -0.00004 0.00004 0.00004 0.00002 0.00009 0.00008 0.00006 0.00006 0.00006 0.00004 0.00005 -0.00001 0.00006 -0.00000 0.00008 0.00001 -0.00006 -0.00008 0.00001 -0.00002 0.00006 0.00008 -0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 3.33418 3.32348 2.67722 2.73541 2.68441 2.73174 2.56023 2.76540 2.52324 2.51559 1.92630 2.52291 2.52017 2.91884 2.89788 2.05918 2.05296 2.64883 2.64186 2.86320 2.05856 2.06658 2.05692 2.06694 2.62987 2.62764 2.04399 2.62540 2.04381 2.62381 2.04541 2.03914 2.03837 1.89463 1.86737 2.14661 1.84868 2.28687 1.87173 2.10782 2.29796 1.83077 1.86725 1.89229 1.93521 1.85312 1.94339 1.96781 1.94067 1.90063 1.85776 1.89974 1.94856 1.91576 2.15642 2.07939 2.04707 1.79122 1.88420 1.91361 1.98895 1.95427 1.92497 1.77121 1.88370 1.91745 1.99509 1.95837 1.92950 2.13144 2.02505 2.12668 2.13203 2.07328 2.07786 2.07213 2.10199 2.10907 2.06975 2.10434 2.10910 1.94191 2.12781 2.21345 2.07467 2.08984 2.11868 1.93165 2.13811 2.21343 0.03659 -1.95529 2.15881 -0.40314 -2.50920 1.67640 0.37170 2.38989 -1.74536 -0.60490 -2.70768 1.47047 3.09557 0.05550 -0.00214 -3.04221 -1.11353 0.97965 3.04394 1.97212 -2.21789 -0.15361 -0.00310 -3.14072 -3.09590 0.04966 0.00668 -3.13588 3.03144 -0.11112 0.00700 -3.13880 -0.00835 3.13426 3.12347 1.02976 -1.08775 1.12230 -0.97140 -3.08891 -1.01019 -3.10389 1.06178 0.93134 -2.23770 3.00825 -0.16079 -1.19410 1.92005 -0.01450 3.12304 -3.12912 0.00842 -3.12331 0.02281 -0.00745 3.13867 0.60438 2.62681 -1.44147 2.63668 -1.62407 0.59083 -1.44649 0.57594 2.79084 3.13179 -0.00914 -0.00598 3.13627 0.00405 -3.13804 3.14110 -0.00098 -3.13693 0.00229 0.00400 -3.13997 3.13786 -0.00133 -0.00324 3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000627 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.733639e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 31 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7644 1.7587 1.4167 1.4475 1.4206 1.4456 1.3548 1.4634 1.3352 1.3312 1.0194 1.3351 1.3336 1.5446 1.5335 1.0897 1.0864 1.4017 1.398 1.5151 1.0893 1.0936 1.0885 1.0938 1.3917 1.3905 1.0816 1.3893 1.0815 1.3885 1.0824 1.0791 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 5 5 19 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 31 31 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 108.5538 106.994 122.9907 105.9214 131.0283 107.2425 120.7687 131.6636 104.8962 106.9868 108.4224 110.8772 106.1761 111.3469 112.7466 111.1919 108.8972 106.4433 108.8483 111.6437 109.7642 123.5532 119.1409 117.2884 102.6287 107.9562 109.6426 113.9592 111.9721 110.2915 101.4838 107.928 109.8613 114.3094 112.2066 110.552 122.1225 116.0272 121.85 122.1564 118.7902 119.0529 118.7242 120.4353 120.8405 118.5883 120.5692 120.8426 111.263 121.9153 126.8213 118.8698 119.739 121.3911 110.6748 122.5053 126.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 8 8 8 12 12 12 8 8 8 9 9 17 17 6 6 6 17 17 17 6 6 9 9 5 5 31 31 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 6 6 9 9 9 9 9 9 17 17 17 17 19 19 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 31 19 31 8 20 21 8 20 21 7 29 7 29 7 30 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 2.1188 -112.0097 123.7115 -23.1137 -143.7822 96.0359 21.2761 136.9132 -100.0199 -34.6472 -155.1272 84.2636 177.3528 3.173 -0.1203 -174.3002 -63.7997 56.1313 174.4052 112.9785 -127.0905 -8.8165 -0.177 -179.9515 -177.3673 2.8582 0.3782 -179.6748 173.6803 -6.3727 0.3977 -179.8415 -0.4736 179.5822 178.959 58.999 -62.3246 64.2982 -55.6618 -176.9854 -57.8832 -177.8432 60.8332 53.3587 -128.2099 172.3565 -9.2121 -68.4214 110.01 -0.8273 178.9419 -179.2857 0.4835 -178.956 1.3025 -0.4269 179.8316 34.6313 150.5082 -82.5878 151.0728 -93.0503 33.8537 -82.8762 33.0008 159.9048 179.4388 -0.5215 -0.3436 179.696 0.2311 -179.7963 179.9719 -0.0555 -179.7331 0.131 0.2271 -179.9088 179.7875 -0.0755 -0.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0378858321 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8406,-1.1498,2.4371;-3.9829,2.2446,-.2107;.5718,-2.6395,.2833;1.3385,-1.5172,-1.5131;2.315,.5954,.2172;2.8077,.9273,-.981;2.4995,2.7711,.1281;.8639,-1.367,-.2049;2.0149,-.7641,.6256;-.3768,-.4805,-.1757;1.0879,-3.6051,-.6275;1.0779,-2.8523,-1.938;-1.1799,-.3224,.9536;-.7239,.2466,-1.3106;-2.2879,.5109,.9513;-1.8249,1.0857,-1.3399;2.1353,1.7361,.866;-2.6017,1.2083,-.2025;2.9102,2.2439,-1.0122;2.9143,-1.3726,.5209;1.7614,-.7107,1.6815;.4343,-4.4763,-.6207;2.0965,-3.9162,-.3389;1.864,-3.1604,-2.6256;.1111,-2.916,-2.4455;-.1277,.1593,-2.2075;-2.8965,.6113,1.8396;-2.0653,1.6303,-2.2423;1.7417,1.7644,1.8703;3.2862,2.7754,-1.8721;3.0355,.2325,-1.6876; 0.000000 5.329780 0.000000 2.975373 6.696595 0.000000 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5.576641 3.167946 6.495652 1.078662 4.819900 5.247406 7.836982 6.929754 6.039026 6.372167 4.393015 7.692026 5.679509 4.193687 0.000000 5.810369 7.518646 4.155644 2.261796 2.070662 1.019353 3.189711 2.980276 2.696749 3.761775 4.319531 3.531430 4.983880 3.777424 5.957451 4.977830 3.111778 5.935164 2.148312 2.724624 3.713668 5.367259 4.359775 3.614993 4.191407 3.194474 6.922247 5.376548 4.096575 2.594349 0.000000 C12H12Cl2N3O2(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.6947,-1.6448,2.2749;-4.6015,.6215,-.6534;1.4665,-2.2362,.1871;1.9573,-.6101,-1.3347;1.8725,1.4061,.6985;2.3879,2.0035,-.4029;1.3191,3.5393,.7388;1.2801,-.864,-.1121;2.006,-.0268,.9639;-.2118,-.526,-.2196;2.3081,-2.8203,-.8356;2.1061,-1.8811,-2.0071;-1.1475,-.8224,.7811;-.6783,.142,-1.3557;-2.4905,-.4799,.6555;-2.0137,.498,-1.5088;1.2284,2.3652,1.3679;-2.9065,.1805,-.4939;2.036,3.2866,-.357;3.0636,-.2894,.96;1.589,-.1966,1.9526;1.9593,-3.8361,-1.0177;3.3471,-2.8316,-.4945;2.962,-1.8082,-2.6757;1.1975,-2.1121,-2.5704;.0236,.3853,-2.1419;-3.1939,-.7242,1.4399;-2.3476,1.012,-2.4009;.7176,2.1675,2.2976;2.3155,3.9921,-1.1236;2.8561,1.4546,-1.123; 0.3860495 0.2513593 0.2069048 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= 522 521 522 522 522 MxSgAt= 31 MxSgA2= 31. 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= 506 RedAO= T EigKep= 2.90D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.39D-07 NBFU= 503 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= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 4.85650281e+00 1.86905414e+00 -1.10836708e+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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001430108 -0.005987880 0.013826992 -0.011540870 0.008780756 -0.000010580 -0.004919531 -0.007284975 0.010933653 0.009317325 0.009053894 -0.010890838 -0.001462141 -0.009097270 0.006790867 0.006057222 -0.006937993 -0.013806886 -0.000545957 0.014870964 0.002907159 -0.002559772 0.010232288 0.005249921 0.004178034 -0.004792979 0.006014816 -0.000444168 -0.000246429 -0.001392061 0.003467810 -0.011145471 -0.005117279 -0.001384827 -0.009607971 -0.007325261 -0.000922937 0.003181253 -0.004235368 0.001722253 0.000167710 -0.004744864 -0.003211548 0.000509109 0.003772424 0.000193979 0.001767406 -0.004789531 -0.005783903 0.002086864 0.014545843 0.005550128 -0.004152823 0.000356691 0.005395804 0.008969364 -0.011928916 -0.001220515 -0.000783429 -0.001972575 -0.001726317 -0.000410270 -0.000268454 -0.001261792 0.000304246 0.000594858 0.000963451 0.001597685 0.000817909 0.001058655 0.000659056 -0.000056295 -0.001417319 0.001433970 0.000943059 0.001513871 -0.001444157 0.000196824 -0.000207049 -0.000096170 0.000292925 -0.000916448 0.000877567 -0.000456944 -0.000289495 -0.000013922 -0.000148008 0.000136017 -0.000017349 -0.000138346 -0.001170071 -0.002473045 0.000038267 0.014870964 0.005465996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1699.71051961309 -1699.71052011383 -0.000000500737 -1699.71052011749 -0.000000003660 -1699.71052011934 -0.000000001854 -1699.71052011969 -0.000000000344 -1699.71052011963 0.000000000059 -1699.71052011972 -0.000000000093 -1699.71052012 7 1.694323799448e+03 -7.497070306915e+03 2.345476996743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 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) PT142243.600S 2024-12-23T23:39:56.000 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.356841 0.395911 0.032462 -0.096114 0.361635 -0.263095 -0.184380 -0.868303 -0.246903 0.727009 -0.084426 -0.083971 -0.395481 -0.552146 -0.102330 -1.148549 -0.046099 0.451906 0.063610 0.262055 0.240920 0.193018 0.185486 0.193484 0.190030 0.176872 0.197060 0.184229 0.223114 0.219793 0.416362 1.00000 -101.57573 -101.57350 -19.17322 -19.16506 -14.48059 -14.46884 -14.37007 -10.33058 -10.30661 -10.30486 -10.27000 -10.26389 -10.26297 -10.24243 -10.23939 -10.22385 -10.21359 -10.20944 -10.20693 -9.49060 -9.48804 -7.25521 -7.25263 -7.24552 -7.24489 -7.24294 -7.24249 -1.17637 -1.13125 -1.03316 -0.98355 -0.94220 -0.93012 -0.89467 -0.85460 -0.83258 -0.77939 -0.76966 -0.75772 -0.72084 -0.69927 -0.67344 -0.66240 -0.64063 -0.63376 -0.60314 -0.56731 -0.56383 -0.55174 -0.54012 -0.52247 -0.51095 -0.50791 -0.50139 -0.49312 -0.48272 -0.47473 -0.45892 -0.45048 -0.44092 -0.43469 -0.43043 -0.40914 -0.39663 -0.38532 -0.38109 -0.37615 -0.36887 -0.35726 -0.35289 -0.34465 -0.33895 -0.33295 -0.31520 -0.29887 -0.28288 -0.27205 -0.08155 -0.05352 -0.04962 -0.02275 -0.02015 -0.01139 0.00382 0.00496 0.01020 0.01345 0.02171 0.02449 0.02796 0.03099 0.03642 0.03899 0.04611 0.04636 0.05210 0.05421 0.05775 0.05939 0.06386 0.07339 0.07737 0.08307 0.08437 0.09055 0.09163 0.09655 0.10132 0.10340 0.10641 0.11055 0.11150 0.11857 0.12218 0.12591 0.12760 0.12987 0.13121 0.13721 0.14139 0.14332 0.14978 0.15462 0.15837 0.15893 0.16363 0.16628 0.16909 0.17812 0.17960 0.18069 0.18664 0.18957 0.18982 0.19200 0.19544 0.20035 0.20187 0.20525 0.20836 0.21296 0.21381 0.21747 0.21903 0.22201 0.22396 0.22849 0.23534 0.23775 0.24140 0.24500 0.24590 0.25040 0.25098 0.25842 0.25997 0.26494 0.26880 0.26948 0.27805 0.28219 0.28603 0.29016 0.29515 0.29571 0.30599 0.30726 0.31505 0.31681 0.32182 0.32987 0.33270 0.33933 0.35145 0.35717 0.36529 0.37157 0.37335 0.38727 0.39709 0.40179 0.40463 0.41136 0.41661 0.41903 0.43896 0.44234 0.45656 0.46252 0.46719 0.47200 0.48363 0.48577 0.48879 0.50036 0.51711 0.51988 0.53301 0.53748 0.55530 0.55577 0.55803 0.56722 0.57103 0.57568 0.58194 0.58998 0.59578 0.60153 0.61870 0.62125 0.62384 0.63671 0.64282 0.64730 0.64927 0.65809 0.66555 0.67638 0.67806 0.68925 0.69038 0.69601 0.69877 0.70700 0.70811 0.71426 0.72022 0.72873 0.73006 0.73666 0.74698 0.76012 0.76674 0.77344 0.80648 0.81285 0.81914 0.83499 0.83802 0.84380 0.84698 0.85203 0.85582 0.85879 0.86708 0.86772 0.87760 0.88610 0.89346 0.89695 0.91020 0.92042 0.92727 0.93009 0.94541 0.95033 0.95507 0.96566 0.97896 0.98567 1.00046 1.00199 1.01113 1.02339 1.02942 1.04804 1.05518 1.06373 1.08159 1.09424 1.11666 1.12211 1.12872 1.15008 1.16348 1.16439 1.16563 1.18447 1.20018 1.21580 1.22976 1.23408 1.24750 1.25425 1.26267 1.27519 1.29499 1.29966 1.30680 1.31556 1.32260 1.33611 1.34670 1.37375 1.39489 1.40659 1.43274 1.45041 1.47057 1.48742 1.49697 1.50877 1.52488 1.52664 1.53233 1.54899 1.55820 1.55899 1.57477 1.58933 1.59470 1.59912 1.61164 1.62443 1.62556 1.62841 1.64496 1.66072 1.66658 1.67540 1.67928 1.69088 1.71127 1.71488 1.72478 1.73263 1.74108 1.74688 1.78119 1.78420 1.78952 1.79858 1.81684 1.82724 1.83515 1.85425 1.86572 1.88621 1.90625 1.91151 1.92626 1.93481 1.94818 1.95171 1.96120 1.97044 1.97462 1.98912 2.00281 2.00765 2.04025 2.04446 2.05228 2.07702 2.10973 2.12174 2.13383 2.15158 2.17370 2.19036 2.20725 2.22518 2.23966 2.26494 2.26643 2.26961 2.28620 2.29547 2.30808 2.31118 2.33506 2.36992 2.38671 2.39652 2.41952 2.42684 2.43976 2.44854 2.45960 2.46333 2.50408 2.51220 2.51951 2.54282 2.55491 2.56226 2.58135 2.59430 2.60650 2.62067 2.63355 2.65864 2.66620 2.67239 2.68992 2.71488 2.72184 2.73602 2.73907 2.74109 2.76825 2.78000 2.78359 2.79873 2.79944 2.80674 2.82277 2.82780 2.83380 2.83560 2.86121 2.87401 2.87650 2.89475 2.90158 2.92749 2.94494 2.94968 2.95959 2.96777 3.01937 3.05064 3.07169 3.08396 3.09507 3.11055 3.12794 3.13363 3.16074 3.18336 3.19751 3.21266 3.23438 3.29047 3.31750 3.36462 3.40837 3.41923 3.49052 3.50737 3.54998 3.58921 3.65087 3.67539 3.70492 3.73392 3.77490 3.77988 3.80467 3.81543 3.84800 3.88597 3.89486 3.93913 4.00221 4.01197 4.06373 4.09912 4.13682 4.14916 4.22711 4.24694 4.28966 4.44267 4.73434 4.81159 4.81781 5.10412 5.15128 5.18125 5.39917 5.42387 5.50642 5.51359 5.74021 9.76590 9.81502 23.48342 23.70929 23.83109 23.85137 23.86380 23.87855 23.89757 23.89919 23.93862 24.01894 24.05431 24.14035 25.82460 25.93782 26.09862 26.30117 26.58790 26.75332 35.42181 35.48356 35.62943 49.93050 49.97000 215.75790 215.81818 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.369857 0.408783 0.004472 -0.122843 0.338909 -0.258591 -0.192398 -0.719322 -0.346656 0.754629 -0.072944 -0.111305 -0.414510 -0.575120 -0.097086 -1.183164 -0.025753 0.451573 0.057858 0.264015 0.243445 0.195449 0.187883 0.201363 0.199375 0.182750 0.200104 0.187201 0.226040 0.223760 0.422226 1.00000 4.86265297e+00 1.43853548e+00 -1.30392846e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.3596 3.6564 -3.3143 13.3084 -93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691 8.0106 -5.6874 -2.3232 8.1003 -9.1600 1.2691 128.7784 -15.8465 -8.5463 72.2068 10.3790 -16.4870 29.0827 9.1818 -54.4123 1.6652 -3690.9204 -2201.9506 -1103.4118 38.2124 -125.4000 41.0636 -93.8982 -25.0842 13.4291 -859.1899 -767.0439 -511.4687 -29.9238 -115.9788 -10.9787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1699.7105201 5.752E-9 4.094E-6 6.6662902,-6.3175517,-0.3487385,0.9373973,-7.4113042,3.6963589 C01 [X(C12H12Cl2N3O2)] 4.8070778 -0.5632882 -1.9974275 -0.000004952 -0.000001913 -0.000001826 0.000001568 -0.000000362 -0.000004278 0.000001479 -0.000006309 -0.000003101 0.000001152 -0.000003547 0.000010054 -0.000004420 -0.000004353 -0.000004687 0.000000749 -0.000003778 0.000013202 0.000008695 0.000003877 0.000011045 0.000004171 0.000005218 -0.000011198 0.000002407 -0.000004010 0.000003295 -0.000007358 0.000002434 -0.000003702 -0.000002923 -0.000000024 0.000001155 0.000004491 0.000005995 -0.000004588 -0.000004700 -0.000000300 -0.000003919 0.000004198 0.000000799 0.000001015 0.000001840 -0.000000839 -0.000004903 0.000001897 0.000000635 -0.000002630 -0.000004974 -0.000000322 0.000003538 -0.000000663 -0.000000194 -0.000003099 -0.000005249 0.000002637 0.000004799 -0.000001550 -0.000002907 0.000001385 -0.000003865 0.000000594 -0.000000628 0.000000082 0.000001430 -0.000004946 0.000000948 0.000000815 -0.000002681 0.000002684 0.000002974 -0.000000525 0.000002317 0.000002241 -0.000002820 0.000001736 0.000001088 -0.000000575 -0.000004129 -0.000003131 -0.000004167 0.000002806 0.000002553 -0.000002231 -0.000003753 -0.000003420 0.000004117 0.000002136 0.000000862 0.000007748 0.000003180 0.000001257 0.000005150 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3343,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization azaconazole CONF10 octanol EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3344,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; Optimization azaconazole CONF10 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 31 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7644 1.7587 1.4167 1.4475 1.4206 1.4456 1.3548 1.4634 1.3352 1.3312 1.0194 1.3351 1.3336 1.5446 1.5335 1.0897 1.0864 1.4017 1.398 1.5151 1.0893 1.0936 1.0885 1.0938 1.3917 1.3905 1.0816 1.3893 1.0815 1.3885 1.0824 1.0791 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 9 5 5 19 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 31 31 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 108.5538 106.994 122.9907 105.9214 131.0283 107.2425 120.7687 131.6636 104.8962 106.9868 108.4224 110.8772 106.1761 111.3469 112.7466 111.1919 108.8972 106.4433 108.8483 111.6437 109.7642 123.5532 119.1409 117.2884 102.6287 107.9562 109.6426 113.9592 111.9721 110.2915 101.4838 107.928 109.8613 114.3094 112.2066 110.552 122.1225 116.0272 121.85 122.1564 118.7902 119.0529 118.7242 120.4353 120.8405 118.5883 120.5692 120.8426 111.263 121.9153 126.8213 118.8698 119.739 121.3911 110.6748 122.5053 126.8199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 8 8 8 12 12 12 8 8 8 9 9 17 17 6 6 6 17 17 17 6 6 9 9 5 5 31 31 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 6 6 9 9 9 9 9 9 17 17 17 17 19 19 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 31 19 31 8 20 21 8 20 21 7 29 7 29 7 30 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 2.1188 -112.0097 123.7115 -23.1137 -143.7822 96.0359 21.2761 136.9132 -100.0199 -34.6472 -155.1272 84.2636 177.3528 3.173 -0.1203 -174.3002 -63.7997 56.1313 174.4052 112.9785 -127.0905 -8.8165 -0.177 -179.9515 -177.3673 2.8582 0.3782 -179.6748 173.6803 -6.3727 0.3977 -179.8415 -0.4736 179.5822 178.959 58.999 -62.3246 64.2982 -55.6618 -176.9854 -57.8832 -177.8432 60.8332 53.3587 -128.2099 172.3565 -9.2121 -68.4214 110.01 -0.8273 178.9419 -179.2857 0.4835 -178.956 1.3025 -0.4269 179.8316 34.6313 150.5082 -82.5878 151.0728 -93.0503 33.8537 -82.8762 33.0008 159.9048 179.4388 -0.5215 -0.3436 179.696 0.2311 -179.7963 179.9719 -0.0555 -179.7331 0.131 0.2271 -179.9088 179.7875 -0.0755 -0.185 179.952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00205 0.00530 0.00552 0.00623 0.00760 0.00886 0.01359 0.01733 0.01825 0.02074 0.02384 0.02460 0.02538 0.02755 0.02807 0.03033 0.03822 0.04207 0.04255 0.04350 0.04682 0.04893 0.05069 0.05646 0.06049 0.06364 0.07774 0.08557 0.08847 0.09197 0.09616 0.10303 0.10740 0.11069 0.11092 0.11313 0.11792 0.11839 0.12311 0.12317 0.14586 0.15524 0.15652 0.17620 0.18287 0.19493 0.20356 0.21397 0.21977 0.23638 0.24540 0.24815 0.25187 0.25461 0.25528 0.26056 0.26455 0.28727 0.28865 0.30705 0.32753 0.33267 0.34162 0.34386 0.34629 0.34740 0.35355 0.35611 0.36155 0.36313 0.36460 0.37338 0.37587 0.38152 0.38555 0.41242 0.42538 0.43315 0.43990 0.45549 0.46459 0.47651 0.49903 0.50420 0.55062 0.58601 Angle between quadratic step and forces= 75.01 degrees. 1 2 0.00023879 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.33417 3.32348 2.67719 2.73541 2.68446 2.73176 2.56025 2.76541 2.52324 2.51559 1.92630 2.52291 2.52016 2.91887 2.89785 2.05918 2.05297 2.64883 2.64187 2.86318 2.05856 2.06658 2.05693 2.06694 2.62988 2.62764 2.04399 2.62541 2.04381 2.62381 2.04541 2.03915 2.03838 1.89462 1.86740 2.14659 1.84868 2.28687 1.87173 2.10781 2.29796 1.83078 1.86727 1.89233 1.93517 1.85312 1.94337 1.96780 1.94066 1.90061 1.85779 1.89976 1.94855 1.91575 2.15641 2.07940 2.04707 1.79121 1.88419 1.91363 1.98896 1.95428 1.92495 1.77123 1.88370 1.91744 1.99507 1.95838 1.92950 2.13144 2.02506 2.12668 2.13203 2.07328 2.07786 2.07213 2.10199 2.10907 2.06976 2.10433 2.10910 1.94190 2.12782 2.21345 2.07467 2.08984 2.11868 1.93164 2.13812 2.21343 0.03698 -1.95494 2.15917 -0.40341 -2.50947 1.67614 0.37134 2.38959 -1.74568 -0.60471 -2.70748 1.47068 3.09539 0.05538 -0.00210 -3.04211 -1.11351 0.97968 3.04395 1.97185 -2.21815 -0.15388 -0.00309 -3.14075 -3.09564 0.04989 0.00660 -3.13592 3.03129 -0.11122 0.00694 -3.13883 -0.00827 3.13430 3.12342 1.02973 -1.08777 1.12222 -0.97148 -3.08898 -1.01025 -3.10395 1.06174 0.93128 -2.23769 3.00819 -0.16078 -1.19418 1.92004 -0.01444 3.12312 -3.12913 0.00844 -3.12337 0.02273 -0.00745 3.13865 0.60443 2.62686 -1.44143 2.63672 -1.62403 0.59086 -1.44646 0.57597 2.79086 3.13180 -0.00910 -0.00600 3.13629 0.00403 -3.13804 3.14110 -0.00097 -3.13693 0.00229 0.00396 -3.14000 3.13788 -0.00132 -0.00323 3.14076 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00006 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00042 -0.00039 -0.00040 0.00032 0.00032 0.00030 0.00036 0.00031 0.00035 -0.00016 -0.00016 -0.00017 0.00019 0.00019 -0.00004 -0.00004 0.00009 0.00008 0.00010 0.00038 0.00037 0.00039 0.00000 0.00001 -0.00025 -0.00023 0.00006 0.00004 0.00006 0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00005 0.00004 0.00002 0.00009 0.00008 0.00006 0.00005 0.00004 0.00002 0.00008 0.00008 0.00008 0.00008 0.00010 0.00011 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00005 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00000 -0.00006 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00042 -0.00039 -0.00040 0.00032 0.00032 0.00030 0.00036 0.00031 0.00035 -0.00016 -0.00016 -0.00017 0.00019 0.00019 -0.00004 -0.00004 0.00009 0.00008 0.00010 0.00038 0.00037 0.00039 0.00000 0.00001 -0.00025 -0.00023 0.00006 0.00004 0.00006 0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00005 0.00004 0.00002 0.00009 0.00008 0.00006 0.00005 0.00004 0.00002 0.00008 0.00008 0.00008 0.00008 0.00010 0.00011 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00005 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 3.33418 3.32347 2.67723 2.73540 2.68440 2.73175 2.56023 2.76540 2.52324 2.51560 1.92630 2.52291 2.52017 2.91884 2.89788 2.05918 2.05296 2.64883 2.64187 2.86320 2.05856 2.06658 2.05692 2.06694 2.62987 2.62764 2.04399 2.62541 2.04382 2.62381 2.04541 2.03915 2.03838 1.89463 1.86737 2.14660 1.84868 2.28688 1.87174 2.10781 2.29796 1.83078 1.86726 1.89229 1.93518 1.85312 1.94339 1.96783 1.94067 1.90063 1.85776 1.89974 1.94855 1.91577 2.15641 2.07940 2.04707 1.79123 1.88421 1.91361 1.98894 1.95427 1.92496 1.77122 1.88370 1.91744 1.99508 1.95837 1.92950 2.13144 2.02505 2.12668 2.13203 2.07329 2.07786 2.07213 2.10199 2.10907 2.06975 2.10433 2.10910 1.94191 2.12782 2.21345 2.07467 2.08984 2.11867 1.93164 2.13811 2.21343 0.03656 -1.95533 2.15877 -0.40309 -2.50916 1.67645 0.37170 2.38989 -1.74532 -0.60487 -2.70764 1.47051 3.09558 0.05556 -0.00214 -3.04215 -1.11342 0.97976 3.04405 1.97222 -2.21778 -0.15349 -0.00309 -3.14073 -3.09589 0.04965 0.00666 -3.13588 3.03135 -0.11119 0.00698 -3.13880 -0.00833 3.13427 3.12347 1.02977 -1.08774 1.12230 -0.97140 -3.08892 -1.01021 -3.10391 1.06176 0.93136 -2.23760 3.00826 -0.16070 -1.19408 1.92014 -0.01446 3.12310 -3.12915 0.00841 -3.12335 0.02278 -0.00743 3.13870 0.60434 2.62677 -1.44152 2.63665 -1.62410 0.59080 -1.44654 0.57589 2.79079 3.13181 -0.00912 -0.00599 3.13627 0.00404 -3.13804 3.14108 -0.00100 -3.13692 0.00230 0.00401 -3.13996 3.13786 -0.00134 -0.00325 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000848 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.045674e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 31 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7644 1.7587 1.4167 1.4475 1.4206 1.4456 1.3548 1.4634 1.3352 1.3312 1.0194 1.3351 1.3336 1.5446 1.5335 1.0897 1.0864 1.4017 1.398 1.5151 1.0893 1.0936 1.0885 1.0938 1.3917 1.3905 1.0816 1.3893 1.0815 1.3885 1.0824 1.0791 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 5 5 19 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 31 31 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 108.5538 106.994 122.9907 105.9214 131.0283 107.2425 120.7687 131.6636 104.8962 106.9868 108.4224 110.8772 106.1761 111.3469 112.7466 111.1919 108.8972 106.4433 108.8483 111.6437 109.7642 123.5532 119.1409 117.2884 102.6287 107.9562 109.6426 113.9592 111.9721 110.2915 101.4838 107.928 109.8613 114.3094 112.2066 110.552 122.1225 116.0272 121.85 122.1564 118.7902 119.0529 118.7242 120.4353 120.8405 118.5883 120.5692 120.8426 111.263 121.9153 126.8213 118.8698 119.739 121.3911 110.6748 122.5053 126.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 8 8 8 12 12 12 8 8 8 9 9 17 17 6 6 6 17 17 17 6 6 9 9 5 5 31 31 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 6 6 9 9 9 9 9 9 17 17 17 17 19 19 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 31 19 31 8 20 21 8 20 21 7 29 7 29 7 30 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 2.1188 -112.0097 123.7115 -23.1137 -143.7822 96.0359 21.2761 136.9132 -100.0199 -34.6472 -155.1272 84.2636 177.3528 3.173 -0.1203 -174.3002 -63.7997 56.1313 174.4052 112.9785 -127.0905 -8.8165 -0.177 -179.9515 -177.3673 2.8582 0.3782 -179.6748 173.6803 -6.3727 0.3977 -179.8415 -0.4736 179.5822 178.959 58.999 -62.3246 64.2982 -55.6618 -176.9854 -57.8832 -177.8432 60.8332 53.3587 -128.2099 172.3565 -9.2121 -68.4214 110.01 -0.8273 178.9419 -179.2857 0.4835 -178.956 1.3025 -0.4269 179.8316 34.6313 150.5082 -82.5878 151.0728 -93.0503 33.8537 -82.8762 33.0008 159.9048 179.4388 -0.5215 -0.3436 179.696 0.2311 -179.7963 179.9719 -0.0555 -179.7331 0.131 0.2271 -179.9088 179.7875 -0.0755 -0.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 77 77 1757.6007313207 31 31 31 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 -0.0377342650 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382816 0.000000 3.062595 6.759700 0.000000 4.597068 6.708087 2.280560 0.000000 4.287609 6.660016 3.700347 2.864629 0.000000 5.475708 7.129153 4.378610 2.807992 1.354825 0.000000 5.769722 6.745768 5.803606 4.682284 2.204136 2.191845 0.000000 3.194832 6.090361 1.416710 1.420553 2.482235 3.087856 4.484919 0.000000 3.410373 6.833436 2.403312 2.371984 1.463390 2.477128 3.638595 1.544598 0.000000 2.776297 4.557862 2.430436 2.440378 2.986690 3.631906 4.448447 1.533476 2.563006 0.000000 4.480348 7.721502 1.447515 2.292915 4.517285 4.843903 6.625799 2.325385 3.336646 3.463135 0.000000 5.122157 7.286131 2.312988 1.445585 4.263859 4.212275 6.126954 2.303924 3.503643 3.225574 1.515131 0.000000 1.764366 4.009097 3.030596 3.763135 3.754124 4.678341 5.011016 2.586967 3.257498 1.401703 4.306515 4.413718 0.000000 4.046544 4.014289 3.554762 2.740874 3.510572 3.711451 4.462941 2.528620 3.551746 1.398020 4.238470 3.502913 2.390830 0.000000 2.684139 2.717105 4.354514 4.874469 4.753362 5.575520 5.538386 3.867002 4.529828 2.441370 5.543204 5.493798 1.391672 2.777706 0.000000 4.543986 2.728277 4.739578 4.126360 4.560610 4.781637 5.040697 3.828150 4.748480 2.440727 5.490206 4.783455 2.781577 1.390485 2.422301 0.000000 4.538864 6.412050 4.756458 4.085081 1.335241 2.147304 1.335067 3.552617 2.547486 3.599132 5.736811 5.494758 4.018759 3.999535 4.736301 4.719455 0.000000 3.986234 1.758709 5.042522 4.998804 5.075655 5.600208 5.536820 4.331718 5.128450 2.799183 6.026048 5.627277 2.392767 2.389339 1.389306 1.388462 5.033546 0.000000 6.221104 7.158746 5.578625 4.018219 2.162596 1.331193 1.333613 4.225982 3.567067 4.428022 6.131667 5.425168 5.321076 4.272397 5.975021 5.050092 2.115734 5.839089 0.000000 4.206058 7.885854 2.634041 2.567602 2.088488 2.751611 4.213146 2.158855 1.089669 3.489418 3.193856 3.500604 4.248472 4.421595 5.565703 5.700345 3.252866 6.162496 3.946836 0.000000 2.723341 6.766345 2.700363 3.333624 2.054698 3.320687 3.937356 2.191767 1.086385 2.840826 3.895504 4.334103 3.041835 4.024969 4.290146 5.044137 2.652311 5.131962 4.203119 1.779948 0.000000 4.763063 7.940189 2.062573 3.241577 5.516687 5.887564 7.608644 3.180387 4.294184 4.038259 1.089342 2.196081 4.687206 4.785045 5.819291 5.900015 6.684463 6.331113 7.153682 4.208379 4.712336 0.000000 5.041193 8.667661 2.086978 2.751810 4.642779 4.930169 6.798605 2.879225 3.433941 4.249336 1.093586 2.175188 5.085726 5.078135 6.397632 6.391597 5.913017 6.941115 6.258527 2.942564 4.002750 1.791330 0.000000 6.156848 8.197520 3.258118 2.059905 4.785809 4.474901 6.553874 3.208212 4.163427 4.213007 2.199596 1.088478 5.459753 4.335613 6.526161 5.606946 6.064128 6.569181 5.673676 3.941530 5.089562 2.804800 2.439944 0.000000 5.222620 6.691450 2.773363 2.088165 4.849677 4.801489 6.550119 2.758257 4.182568 3.166705 2.178221 1.093776 4.288879 3.174162 5.164448 4.272181 5.963064 5.139109 5.894804 4.389622 4.927499 2.441969 3.073709 1.793609 0.000000 4.913815 4.864428 3.791887 2.319806 3.539534 3.351580 4.463672 2.694388 3.707575 2.140303 4.147473 3.080843 3.372493 1.081633 3.859330 2.136377 4.206016 3.367954 3.956448 4.395311 4.422013 4.778178 4.909952 3.705482 2.792640 0.000000 2.791206 2.859068 5.057162 5.851992 5.545783 6.480160 6.247829 4.737528 5.268022 3.418474 6.312138 6.427334 2.152066 3.859241 1.081539 3.403100 5.395003 2.154183 6.831303 6.290894 4.839151 6.502229 7.139096 7.483852 6.106784 4.940868 0.000000 5.626186 2.878539 5.638786 4.722286 5.250769 5.234547 5.448800 4.681678 5.599584 3.418298 6.229977 5.325493 3.863955 2.153104 3.404032 1.082382 5.368699 2.154145 5.344883 6.501570 5.992550 6.630742 7.129984 6.018393 4.728293 2.466257 4.299062 0.000000 4.065502 6.276229 4.940358 4.737649 2.114398 3.179535 2.161850 3.913160 2.872920 3.801966 6.101190 6.070377 3.836366 4.404251 4.471763 4.973470 1.079069 4.987380 3.168196 3.650897 2.543066 6.969657 6.300810 6.751084 6.499441 4.833930 4.939270 5.727649 0.000000 7.237760 7.708870 6.421013 4.620873 3.194252 2.116326 2.160150 5.067222 4.539217 5.255199 6.818473 5.942889 6.228897 4.882565 6.801540 5.576641 3.167946 6.495652 1.078662 4.819900 5.247406 7.836982 6.929754 6.039026 6.372167 4.393015 7.692026 5.679509 4.193687 0.000000 5.810369 7.518646 4.155644 2.261796 2.070662 1.019353 3.189711 2.980276 2.696749 3.761775 4.319531 3.531430 4.983880 3.777424 5.957451 4.977830 3.111778 5.935164 2.148312 2.724624 3.713668 5.367259 4.359775 3.614993 4.191407 3.194474 6.922247 5.376548 4.096575 2.594349 0.000000 C12H12Cl2N3O2(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.6947,-1.6448,2.2749;-4.6015,.6215,-.6534;1.4665,-2.2362,.1871;1.9573,-.6101,-1.3347;1.8725,1.4061,.6985;2.3879,2.0035,-.4029;1.3191,3.5393,.7388;1.2801,-.864,-.1121;2.006,-.0268,.9639;-.2118,-.526,-.2196;2.3081,-2.8203,-.8356;2.1061,-1.8811,-2.0071;-1.1475,-.8224,.7811;-.6783,.142,-1.3557;-2.4905,-.4799,.6555;-2.0137,.498,-1.5088;1.2284,2.3652,1.3679;-2.9065,.1805,-.4939;2.036,3.2866,-.357;3.0636,-.2894,.96;1.589,-.1966,1.9526;1.9593,-3.8361,-1.0177;3.3471,-2.8316,-.4945;2.962,-1.8082,-2.6757;1.1975,-2.1121,-2.5704;.0236,.3853,-2.1419;-3.1939,-.7242,1.4399;-2.3476,1.012,-2.4009;.7176,2.1675,2.2976;2.3155,3.9921,-1.1236;2.8561,1.4546,-1.123; 0.3860495 0.2513593 0.2069048 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= 506 RedAO= T EigKep= 2.90D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.39D-07 NBFU= 503 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= 522 522 522 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.71052011976 -1699.71052012 1 1.694323799005e+03 -7.497070304371e+03 2.345476994641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9568 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= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.42D-14 1.04D-09 XBig12= 1.90D+02 6.09D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.42D-14 1.04D-09 XBig12= 3.05D+01 9.20D-01. 93 vectors produced by pass 2 Test12= 3.42D-14 1.04D-09 XBig12= 2.39D-01 4.63D-02. 93 vectors produced by pass 3 Test12= 3.42D-14 1.04D-09 XBig12= 1.34D-03 4.54D-03. 93 vectors produced by pass 4 Test12= 3.42D-14 1.04D-09 XBig12= 3.92D-06 2.43D-04. 93 vectors produced by pass 5 Test12= 3.42D-14 1.04D-09 XBig12= 9.02D-09 1.10D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.04D-09 XBig12= 1.45D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.04D-09 XBig12= 1.95D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 602 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.423 -28.391 223.786 -9.329 -27.396 236.190 291.295 -32.443 252.342 -14.896 -38.798 282.167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43680.300S 2024-12-24T01:12:39.000 -101.57573 -101.57350 -19.17322 -19.16506 -14.48059 -14.46884 -14.37007 -10.33058 -10.30661 -10.30487 -10.27000 -10.26389 -10.26297 -10.24243 -10.23939 -10.22385 -10.21359 -10.20944 -10.20693 -9.49060 -9.48804 -7.25521 -7.25263 -7.24552 -7.24489 -7.24294 -7.24249 -1.17637 -1.13125 -1.03316 -0.98355 -0.94220 -0.93012 -0.89467 -0.85460 -0.83258 -0.77939 -0.76966 -0.75772 -0.72084 -0.69927 -0.67344 -0.66240 -0.64063 -0.63376 -0.60314 -0.56731 -0.56383 -0.55174 -0.54012 -0.52247 -0.51095 -0.50791 -0.50139 -0.49312 -0.48272 -0.47473 -0.45892 -0.45048 -0.44092 -0.43469 -0.43043 -0.40914 -0.39663 -0.38532 -0.38109 -0.37615 -0.36887 -0.35726 -0.35289 -0.34465 -0.33895 -0.33295 -0.31520 -0.29887 -0.28288 -0.27205 -0.08155 -0.05352 -0.04962 -0.02275 -0.02015 -0.01139 0.00382 0.00496 0.01020 0.01345 0.02171 0.02449 0.02796 0.03099 0.03642 0.03899 0.04611 0.04636 0.05210 0.05421 0.05775 0.05939 0.06386 0.07339 0.07737 0.08307 0.08437 0.09055 0.09163 0.09655 0.10132 0.10340 0.10641 0.11055 0.11150 0.11857 0.12218 0.12591 0.12760 0.12987 0.13121 0.13721 0.14139 0.14332 0.14978 0.15462 0.15837 0.15893 0.16363 0.16628 0.16909 0.17812 0.17960 0.18069 0.18664 0.18957 0.18982 0.19200 0.19544 0.20035 0.20187 0.20525 0.20836 0.21296 0.21381 0.21747 0.21903 0.22201 0.22396 0.22849 0.23534 0.23775 0.24140 0.24500 0.24590 0.25040 0.25098 0.25842 0.25997 0.26494 0.26880 0.26948 0.27805 0.28219 0.28603 0.29016 0.29515 0.29571 0.30599 0.30726 0.31505 0.31681 0.32182 0.32987 0.33270 0.33933 0.35145 0.35717 0.36529 0.37157 0.37335 0.38727 0.39709 0.40179 0.40463 0.41136 0.41661 0.41903 0.43896 0.44234 0.45656 0.46252 0.46719 0.47200 0.48363 0.48577 0.48879 0.50036 0.51711 0.51988 0.53301 0.53748 0.55530 0.55577 0.55803 0.56722 0.57103 0.57568 0.58194 0.58998 0.59578 0.60153 0.61870 0.62125 0.62384 0.63671 0.64282 0.64730 0.64927 0.65809 0.66555 0.67638 0.67806 0.68925 0.69038 0.69601 0.69877 0.70700 0.70811 0.71426 0.72022 0.72873 0.73006 0.73666 0.74698 0.76012 0.76674 0.77344 0.80648 0.81285 0.81914 0.83499 0.83802 0.84380 0.84698 0.85203 0.85582 0.85879 0.86708 0.86772 0.87760 0.88610 0.89346 0.89695 0.91020 0.92042 0.92727 0.93009 0.94541 0.95033 0.95507 0.96566 0.97896 0.98567 1.00046 1.00199 1.01113 1.02339 1.02942 1.04804 1.05518 1.06373 1.08159 1.09424 1.11666 1.12211 1.12872 1.15008 1.16348 1.16439 1.16563 1.18447 1.20018 1.21580 1.22976 1.23408 1.24750 1.25425 1.26267 1.27519 1.29499 1.29966 1.30680 1.31556 1.32260 1.33611 1.34670 1.37375 1.39489 1.40659 1.43274 1.45041 1.47057 1.48742 1.49697 1.50877 1.52488 1.52664 1.53233 1.54899 1.55820 1.55899 1.57477 1.58933 1.59470 1.59912 1.61164 1.62443 1.62556 1.62841 1.64496 1.66072 1.66658 1.67540 1.67928 1.69088 1.71127 1.71488 1.72478 1.73263 1.74108 1.74688 1.78119 1.78420 1.78952 1.79858 1.81684 1.82724 1.83515 1.85425 1.86572 1.88621 1.90625 1.91151 1.92626 1.93481 1.94818 1.95171 1.96120 1.97044 1.97462 1.98912 2.00281 2.00765 2.04025 2.04446 2.05228 2.07702 2.10973 2.12174 2.13383 2.15158 2.17370 2.19036 2.20725 2.22518 2.23966 2.26494 2.26643 2.26961 2.28620 2.29547 2.30808 2.31118 2.33506 2.36992 2.38671 2.39652 2.41952 2.42684 2.43976 2.44854 2.45960 2.46333 2.50408 2.51220 2.51951 2.54282 2.55491 2.56226 2.58135 2.59430 2.60650 2.62067 2.63355 2.65864 2.66620 2.67239 2.68992 2.71488 2.72184 2.73602 2.73907 2.74109 2.76825 2.78000 2.78359 2.79873 2.79944 2.80674 2.82277 2.82780 2.83380 2.83560 2.86121 2.87401 2.87650 2.89475 2.90158 2.92749 2.94494 2.94968 2.95959 2.96777 3.01937 3.05064 3.07169 3.08396 3.09507 3.11055 3.12794 3.13363 3.16074 3.18336 3.19751 3.21266 3.23438 3.29047 3.31750 3.36462 3.40837 3.41923 3.49052 3.50737 3.54998 3.58921 3.65087 3.67539 3.70492 3.73392 3.77490 3.77988 3.80467 3.81543 3.84800 3.88597 3.89486 3.93913 4.00221 4.01197 4.06373 4.09912 4.13682 4.14916 4.22711 4.24694 4.28966 4.44267 4.73434 4.81159 4.81781 5.10412 5.15128 5.18125 5.39917 5.42387 5.50642 5.51359 5.74021 9.76590 9.81502 23.48342 23.70929 23.83109 23.85137 23.86380 23.87855 23.89757 23.89919 23.93862 24.01894 24.05431 24.14035 25.82460 25.93782 26.09862 26.30117 26.58790 26.75332 35.42181 35.48356 35.62943 49.93050 49.97000 215.75790 215.81818 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.369857 0.408783 0.004472 -0.122844 0.338909 -0.258591 -0.192398 -0.719322 -0.346656 0.754629 -0.072944 -0.111305 -0.414510 -0.575121 -0.097087 -1.183164 -0.025753 0.451573 0.057859 0.264015 0.243445 0.195449 0.187883 0.201363 0.199375 0.182750 0.200104 0.187201 0.226040 0.223760 0.422226 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 Cl Cl O O N N N C C C C C C C C C C C C 0.369857 0.408783 0.004472 -0.122844 0.338909 0.163634 -0.192398 -0.719322 0.160804 0.754629 0.310388 0.289433 -0.414510 -0.392371 0.103017 -0.995962 0.200286 0.451573 0.281619 1.00000 4.86265341e+00 1.43853550e+00 -1.30392878e+00 2.62422558e+02 -2.83913854e+01 2.23785771e+02 -9.32869247e+00 -2.73963302e+01 2.36189733e+02 -10.3540 0.0008 0.0018 0.0018 10.6746 15.3538 28.8132 38.2899 53.1177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4673 36.5448 52.8985 61.2153 84.1512 110.2931 157.3928 166.0829 171.7819 199.2579 208.8013 246.8686 295.0970 322.0455 327.5295 362.7579 401.4746 403.3347 462.2781 499.2434 522.7098 529.1556 568.0158 616.2324 649.0860 656.1483 663.9690 682.6539 725.4048 739.2894 774.4132 807.1406 843.5846 881.4024 890.4366 905.9243 913.4023 934.3782 955.9232 963.5258 985.8438 1003.6117 1020.6111 1036.5920 1045.8541 1065.0638 1093.6289 1119.1575 1131.9852 1150.1584 1163.9979 1171.0822 1178.7586 1202.8481 1227.1347 1252.2557 1262.2134 1288.7508 1289.8254 1307.7723 1317.3027 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4604.09 4621.36 4624.00 4705.66 4720.93 5060.08 0.235030 0.251396 0.252341 0.188940 -1699.475490 -1699.459124 -1699.458179 -1699.521580 157.754 62.051 133.437 0.000 0.000 0.000 0.889 2.981 42.993 0.889 2.981 34.037 155.976 56.089 56.407 1 0.593 1.984 6.004 2 0.594 1.982 5.438 3 0.596 1.976 4.706 4 0.597 1.973 4.418 5 0.601 1.960 3.792 6 0.606 1.941 3.264 7 0.621 1.894 2.581 8 0.624 1.884 2.479 9 0.626 1.877 2.416 10 0.637 1.841 2.140 11 0.642 1.827 2.054 12 0.661 1.768 1.753 13 0.689 1.683 1.445 14 0.707 1.631 1.300 15 0.711 1.620 1.272 16 0.737 1.549 1.110 17 0.767 1.467 0.957 18 0.769 1.463 0.950 19 0.820 1.334 0.760 20 0.855 1.252 0.660 21 0.878 1.200 0.604 22 0.884 1.185 0.589 23 0.924 1.100 0.508 24 0.976 0.998 0.423 0.124017e-86 -86.906517 -200.109652 0.158379e+22 21.199697 48.814107 0.126585e+07 6.102381 14.051252 0.100000e+01 0.000000 0.000000 0.204269e+09 8.310202 19.134948 0.612511e+07 6.787114 15.627907 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.3596 3.6564 -3.3143 13.3084 -93.5735 -107.2714 -103.9073 8.1003 -9.1600 1.2691 8.0106 -5.6874 -2.3232 8.1003 -9.1600 1.2691 128.7784 -15.8465 -8.5463 72.2068 10.3790 -16.4870 29.0827 9.1818 -54.4123 1.6652 -3690.9203 -2201.9505 -1103.4118 38.2124 -125.4000 41.0637 -93.8982 -25.0842 13.4291 -859.1899 -767.0439 -511.4687 -29.9238 -115.9788 -10.9787 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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) 0 1-A -1699.7105201 4.078E-9 4.089E-6 0.23503 0.2513965 -1699.4591236 -1699.4581794 -1699.5215796 6.6662887,-6.3175476,-0.3487411,0.937401,-7.4113065,3.6963543 C01 [X(C12H12Cl2N3O2)] 4.8070782 -0.5632884 -1.9974279 -0.1879451 0.0804903 -0.1389367 0.0894782 -0.2438215 0.3580434 -0.1651636 0.3998847 -0.8163721 -0.7976255 0.4992556 -0.0324929 0.5047228 -0.4340997 0.0414611 -0.0176218 0.0307529 -0.1297002 -0.6703766 0.1543914 0.0907449 0.2723289 -1.6597481 -0.1622574 0.1326104 -0.2287621 -0.7736323 -0.7512987 -0.0629601 0.0640542 -0.0252825 -1.2757161 -0.3413312 0.127876 -0.4047399 -1.0852769 -0.1226049 -0.2290945 -0.0933984 -0.1915842 -0.7708237 0.1677404 -0.0764161 0.2214466 0.0419465 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0.000000785 0.000001038 0.000001837 -0.000000841 -0.000004888 0.000001907 0.000000635 -0.000002654 -0.000004981 -0.000000266 0.000003546 -0.000000701 -0.000000161 -0.000003110 -0.000005250 0.000002643 0.000004804 -0.000001549 -0.000002903 0.000001385 -0.000003867 0.000000598 -0.000000621 0.000000086 0.000001434 -0.000004948 0.000000945 0.000000814 -0.000002687 0.000002685 0.000002977 -0.000000526 0.000002318 0.000002246 -0.000002820 0.000001737 0.000001088 -0.000000579 -0.000004135 -0.000003129 -0.000004161 0.000002804 0.000002553 -0.000002228 -0.000003763 -0.000003421 0.000004137 0.000002130 0.000000851 0.000007767 0.000003179 0.000001249 0.000005152 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3343,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3344,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; 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 azaconazole CONF10 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 506 A 506 814 525 77 77 1757.6007313207 31 31 31 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 -0.0377342650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382816 0.000000 3.062595 6.759700 0.000000 4.597068 6.708087 2.280560 0.000000 4.287609 6.660016 3.700347 2.864629 0.000000 5.475708 7.129153 4.378610 2.807992 1.354825 0.000000 5.769722 6.745768 5.803606 4.682284 2.204136 2.191845 0.000000 3.194832 6.090361 1.416710 1.420553 2.482235 3.087856 4.484919 0.000000 3.410373 6.833436 2.403312 2.371984 1.463390 2.477128 3.638595 1.544598 0.000000 2.776297 4.557862 2.430436 2.440378 2.986690 3.631906 4.448447 1.533476 2.563006 0.000000 4.480348 7.721502 1.447515 2.292915 4.517285 4.843903 6.625799 2.325385 3.336646 3.463135 0.000000 5.122157 7.286131 2.312988 1.445585 4.263859 4.212275 6.126954 2.303924 3.503643 3.225574 1.515131 0.000000 1.764366 4.009097 3.030596 3.763135 3.754124 4.678341 5.011016 2.586967 3.257498 1.401703 4.306515 4.413718 0.000000 4.046544 4.014289 3.554762 2.740874 3.510572 3.711451 4.462941 2.528620 3.551746 1.398020 4.238470 3.502913 2.390830 0.000000 2.684139 2.717105 4.354514 4.874469 4.753362 5.575520 5.538386 3.867002 4.529828 2.441370 5.543204 5.493798 1.391672 2.777706 0.000000 4.543986 2.728277 4.739578 4.126360 4.560610 4.781637 5.040697 3.828150 4.748480 2.440727 5.490206 4.783455 2.781577 1.390485 2.422301 0.000000 4.538864 6.412050 4.756458 4.085081 1.335241 2.147304 1.335067 3.552617 2.547486 3.599132 5.736811 5.494758 4.018759 3.999535 4.736301 4.719455 0.000000 3.986234 1.758709 5.042522 4.998804 5.075655 5.600208 5.536820 4.331718 5.128450 2.799183 6.026048 5.627277 2.392767 2.389339 1.389306 1.388462 5.033546 0.000000 6.221104 7.158746 5.578625 4.018219 2.162596 1.331193 1.333613 4.225982 3.567067 4.428022 6.131667 5.425168 5.321076 4.272397 5.975021 5.050092 2.115734 5.839089 0.000000 4.206058 7.885854 2.634041 2.567602 2.088488 2.751611 4.213146 2.158855 1.089669 3.489418 3.193856 3.500604 4.248472 4.421595 5.565703 5.700345 3.252866 6.162496 3.946836 0.000000 2.723341 6.766345 2.700363 3.333624 2.054698 3.320687 3.937356 2.191767 1.086385 2.840826 3.895504 4.334103 3.041835 4.024969 4.290146 5.044137 2.652311 5.131962 4.203119 1.779948 0.000000 4.763063 7.940189 2.062573 3.241577 5.516687 5.887564 7.608644 3.180387 4.294184 4.038259 1.089342 2.196081 4.687206 4.785045 5.819291 5.900015 6.684463 6.331113 7.153682 4.208379 4.712336 0.000000 5.041193 8.667661 2.086978 2.751810 4.642779 4.930169 6.798605 2.879225 3.433941 4.249336 1.093586 2.175188 5.085726 5.078135 6.397632 6.391597 5.913017 6.941115 6.258527 2.942564 4.002750 1.791330 0.000000 6.156848 8.197520 3.258118 2.059905 4.785809 4.474901 6.553874 3.208212 4.163427 4.213007 2.199596 1.088478 5.459753 4.335613 6.526161 5.606946 6.064128 6.569181 5.673676 3.941530 5.089562 2.804800 2.439944 0.000000 5.222620 6.691450 2.773363 2.088165 4.849677 4.801489 6.550119 2.758257 4.182568 3.166705 2.178221 1.093776 4.288879 3.174162 5.164448 4.272181 5.963064 5.139109 5.894804 4.389622 4.927499 2.441969 3.073709 1.793609 0.000000 4.913815 4.864428 3.791887 2.319806 3.539534 3.351580 4.463672 2.694388 3.707575 2.140303 4.147473 3.080843 3.372493 1.081633 3.859330 2.136377 4.206016 3.367954 3.956448 4.395311 4.422013 4.778178 4.909952 3.705482 2.792640 0.000000 2.791206 2.859068 5.057162 5.851992 5.545783 6.480160 6.247829 4.737528 5.268022 3.418474 6.312138 6.427334 2.152066 3.859241 1.081539 3.403100 5.395003 2.154183 6.831303 6.290894 4.839151 6.502229 7.139096 7.483852 6.106784 4.940868 0.000000 5.626186 2.878539 5.638786 4.722286 5.250769 5.234547 5.448800 4.681678 5.599584 3.418298 6.229977 5.325493 3.863955 2.153104 3.404032 1.082382 5.368699 2.154145 5.344883 6.501570 5.992550 6.630742 7.129984 6.018393 4.728293 2.466257 4.299062 0.000000 4.065502 6.276229 4.940358 4.737649 2.114398 3.179535 2.161850 3.913160 2.872920 3.801966 6.101190 6.070377 3.836366 4.404251 4.471763 4.973470 1.079069 4.987380 3.168196 3.650897 2.543066 6.969657 6.300810 6.751084 6.499441 4.833930 4.939270 5.727649 0.000000 7.237760 7.708870 6.421013 4.620873 3.194252 2.116326 2.160150 5.067222 4.539217 5.255199 6.818473 5.942889 6.228897 4.882565 6.801540 5.576641 3.167946 6.495652 1.078662 4.819900 5.247406 7.836982 6.929754 6.039026 6.372167 4.393015 7.692026 5.679509 4.193687 0.000000 5.810369 7.518646 4.155644 2.261796 2.070662 1.019353 3.189711 2.980276 2.696749 3.761775 4.319531 3.531430 4.983880 3.777424 5.957451 4.977830 3.111778 5.935164 2.148312 2.724624 3.713668 5.367259 4.359775 3.614993 4.191407 3.194474 6.922247 5.376548 4.096575 2.594349 0.000000 C12H12Cl2N3O2(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.6947,-1.6448,2.2749;-4.6015,.6215,-.6534;1.4665,-2.2362,.1871;1.9573,-.6101,-1.3347;1.8725,1.4061,.6985;2.3879,2.0035,-.4029;1.3191,3.5393,.7388;1.2801,-.864,-.1121;2.006,-.0268,.9639;-.2118,-.526,-.2196;2.3081,-2.8203,-.8356;2.1061,-1.8811,-2.0071;-1.1475,-.8224,.7811;-.6783,.142,-1.3557;-2.4905,-.4799,.6555;-2.0137,.498,-1.5088;1.2284,2.3652,1.3679;-2.9065,.1805,-.4939;2.036,3.2866,-.357;3.0636,-.2894,.96;1.589,-.1966,1.9526;1.9593,-3.8361,-1.0177;3.3471,-2.8316,-.4945;2.962,-1.8082,-2.6757;1.1975,-2.1121,-2.5704;.0236,.3853,-2.1419;-3.1939,-.7242,1.4399;-2.3476,1.012,-2.4009;.7176,2.1675,2.2976;2.3155,3.9921,-1.1236;2.8561,1.4546,-1.123; 0.3860495 0.2513593 0.2069048 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= 506 RedAO= T EigKep= 2.90D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.39D-07 NBFU= 503 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= 522 521 521 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.71052011969 -1699.71052012 1 1.694323799176e+03 -7.497070305153e+03 2.345476995252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 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. PT434.700S 2024-12-24T01:13:36.000 -101.57573 -101.57350 -19.17322 -19.16506 -14.48059 -14.46884 -14.37007 -10.33058 -10.30661 -10.30486 -10.27000 -10.26389 -10.26297 -10.24243 -10.23939 -10.22385 -10.21359 -10.20944 -10.20693 -9.49060 -9.48804 -7.25521 -7.25263 -7.24552 -7.24489 -7.24294 -7.24249 -1.17637 -1.13125 -1.03316 -0.98355 -0.94220 -0.93012 -0.89467 -0.85460 -0.83258 -0.77939 -0.76966 -0.75772 -0.72084 -0.69927 -0.67344 -0.66240 -0.64063 -0.63376 -0.60314 -0.56731 -0.56383 -0.55174 -0.54012 -0.52247 -0.51095 -0.50791 -0.50139 -0.49312 -0.48272 -0.47473 -0.45892 -0.45048 -0.44092 -0.43469 -0.43043 -0.40914 -0.39663 -0.38532 -0.38109 -0.37615 -0.36887 -0.35726 -0.35289 -0.34465 -0.33895 -0.33295 -0.31520 -0.29887 -0.28288 -0.27205 -0.08155 -0.05352 -0.04962 -0.02275 -0.02015 -0.01139 0.00382 0.00496 0.01020 0.01345 0.02171 0.02449 0.02796 0.03099 0.03642 0.03899 0.04611 0.04636 0.05210 0.05421 0.05775 0.05939 0.06386 0.07339 0.07737 0.08307 0.08437 0.09055 0.09163 0.09655 0.10132 0.10340 0.10641 0.11055 0.11150 0.11857 0.12218 0.12591 0.12760 0.12987 0.13121 0.13721 0.14139 0.14332 0.14978 0.15462 0.15837 0.15893 0.16363 0.16628 0.16909 0.17812 0.17960 0.18069 0.18664 0.18957 0.18982 0.19200 0.19544 0.20035 0.20187 0.20525 0.20836 0.21296 0.21381 0.21747 0.21903 0.22201 0.22396 0.22849 0.23534 0.23775 0.24140 0.24500 0.24590 0.25040 0.25098 0.25842 0.25997 0.26494 0.26880 0.26948 0.27805 0.28219 0.28603 0.29016 0.29515 0.29571 0.30599 0.30726 0.31505 0.31681 0.32182 0.32987 0.33270 0.33933 0.35145 0.35717 0.36529 0.37157 0.37335 0.38727 0.39709 0.40179 0.40463 0.41136 0.41661 0.41903 0.43896 0.44234 0.45656 0.46252 0.46719 0.47200 0.48363 0.48577 0.48879 0.50036 0.51711 0.51988 0.53301 0.53748 0.55530 0.55577 0.55803 0.56722 0.57103 0.57568 0.58194 0.58998 0.59578 0.60153 0.61870 0.62125 0.62384 0.63671 0.64282 0.64730 0.64927 0.65809 0.66555 0.67638 0.67806 0.68925 0.69038 0.69601 0.69877 0.70700 0.70811 0.71426 0.72022 0.72873 0.73006 0.73666 0.74698 0.76012 0.76674 0.77344 0.80648 0.81285 0.81914 0.83499 0.83802 0.84380 0.84698 0.85203 0.85582 0.85879 0.86708 0.86772 0.87760 0.88610 0.89346 0.89695 0.91020 0.92042 0.92727 0.93009 0.94541 0.95033 0.95507 0.96566 0.97896 0.98567 1.00046 1.00199 1.01113 1.02339 1.02942 1.04804 1.05518 1.06373 1.08159 1.09424 1.11666 1.12211 1.12872 1.15008 1.16348 1.16439 1.16563 1.18447 1.20018 1.21580 1.22976 1.23408 1.24750 1.25425 1.26267 1.27519 1.29499 1.29966 1.30680 1.31556 1.32260 1.33611 1.34670 1.37375 1.39489 1.40659 1.43274 1.45041 1.47057 1.48742 1.49697 1.50877 1.52488 1.52664 1.53233 1.54899 1.55820 1.55899 1.57477 1.58933 1.59470 1.59912 1.61164 1.62443 1.62556 1.62841 1.64496 1.66072 1.66658 1.67540 1.67928 1.69088 1.71127 1.71488 1.72478 1.73263 1.74108 1.74688 1.78119 1.78420 1.78952 1.79858 1.81684 1.82724 1.83515 1.85425 1.86572 1.88621 1.90625 1.91151 1.92626 1.93481 1.94818 1.95171 1.96120 1.97044 1.97462 1.98912 2.00281 2.00765 2.04025 2.04446 2.05228 2.07702 2.10973 2.12174 2.13383 2.15158 2.17370 2.19036 2.20725 2.22518 2.23966 2.26494 2.26643 2.26961 2.28620 2.29547 2.30808 2.31118 2.33506 2.36992 2.38671 2.39652 2.41952 2.42684 2.43976 2.44854 2.45960 2.46333 2.50408 2.51220 2.51951 2.54282 2.55491 2.56226 2.58135 2.59430 2.60650 2.62067 2.63355 2.65864 2.66620 2.67239 2.68992 2.71488 2.72184 2.73602 2.73907 2.74109 2.76825 2.78000 2.78359 2.79873 2.79944 2.80674 2.82277 2.82780 2.83380 2.83560 2.86121 2.87401 2.87650 2.89475 2.90158 2.92749 2.94494 2.94968 2.95959 2.96777 3.01937 3.05064 3.07169 3.08396 3.09507 3.11055 3.12794 3.13363 3.16074 3.18336 3.19751 3.21266 3.23438 3.29047 3.31750 3.36462 3.40837 3.41923 3.49052 3.50737 3.54998 3.58921 3.65087 3.67539 3.70492 3.73392 3.77490 3.77988 3.80467 3.81543 3.84800 3.88597 3.89486 3.93913 4.00221 4.01197 4.06373 4.09912 4.13682 4.14916 4.22711 4.24694 4.28966 4.44267 4.73434 4.81159 4.81781 5.10412 5.15128 5.18125 5.39917 5.42387 5.50642 5.51359 5.74021 9.76590 9.81502 23.48342 23.70929 23.83109 23.85137 23.86380 23.87855 23.89757 23.89919 23.93862 24.01894 24.05431 24.14035 25.82460 25.93782 26.09862 26.30117 26.58790 26.75332 35.42181 35.48356 35.62943 49.93050 49.97000 215.75790 215.81818 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.369857 0.408783 0.004472 -0.122843 0.338910 -0.258591 -0.192398 -0.719322 -0.346656 0.754629 -0.072944 -0.111305 -0.414510 -0.575120 -0.097086 -1.183164 -0.025753 0.451573 0.057858 0.264015 0.243445 0.195449 0.187883 0.201363 0.199375 0.182750 0.200104 0.187201 0.226039 0.223760 0.422226 1.00000 12.3596 3.6564 -3.3143 13.3084 -93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691 8.0106 -5.6874 -2.3232 8.1003 -9.1600 1.2691 128.7784 -15.8466 -8.5463 72.2068 10.3790 -16.4870 29.0828 9.1818 -54.4123 1.6652 -3690.9205 -2201.9507 -1103.4118 38.2124 -125.4001 41.0635 -93.8982 -25.0842 13.4291 -859.1900 -767.0439 -511.4687 -29.9238 -115.9788 -10.9787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 azaconazole CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7105201 RMSD=5.738e-09 Dipole=4.8070775,-0.5632883,-1.9974274 Quadrupole=6.6662925,-6.3175554,-0.3487371,0.937393,-7.4113039,3.6963614 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.8414600094 -1.1259243827 2.5147994425 0 -4.0948394542 2.1370484696 -0.2678687003 0 0.6396507527 -2.6527823029 0.3115053619 0 1.4373370484 -1.4635266194 -1.4634089144 0 2.367565131 0.6190863843 0.2696518972 0 2.889993895 0.8844448764 -0.9519057294 0 2.6094677988 2.8011250339 0.0736794142 0 0.903700321 -1.3405691862 -0.1526515219 0 2.0282973713 -0.7331183013 0.7145668153 0 -0.3733687942 -0.4916793002 -0.1472385944 0 1.0612207606 -3.5941236521 -0.7040999441 0 1.029661084 -2.7561593802 -1.9660193397 0 -1.193848918 -0.3336647105 0.9782010736 0 -0.739347844 0.1949391593 -1.3087347303 0 -2.3343497945 0.4633190728 0.9494922686 0 -1.8721979369 0.9991067911 -1.3671625936 0 2.2075655759 1.8036087414 0.8647793747 0 -2.6582762454 1.1232115927 -0.2293987439 0 3.0211118231 2.2057882459 -1.0464308409 0 2.9136307966 -1.3633750697 0.6349490162 0 1.7300230116 -0.6485005237 1.7557702442 0 0.3556000728 -4.4240389677 -0.7064205755 0 2.0687071397 -3.9535539395 -0.4766992919 0 1.7473141067 -3.0620522286 -2.7250897924 0 0.0247401798 -2.6889362769 -2.3925879902 0 -0.1218214878 0.0925483968 -2.1908382832 0 -2.9538690279 0.5651726143 1.8301450928 0 -2.1333224035 1.5166695584 -2.2812158248 0 1.8039483643 1.8912833715 1.8616727723 0 3.4129133623 2.6877930457 -1.9282897917 0 3.0235590092 0.1396574218 -1.6349375462 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3344,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; 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 azaconazole CONF10 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 506 A 506 814 525 77 77 1757.6007313207 31 31 31 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 -0.0377342650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382816 0.000000 3.062595 6.759700 0.000000 4.597068 6.708087 2.280560 0.000000 4.287609 6.660016 3.700347 2.864629 0.000000 5.475708 7.129153 4.378610 2.807992 1.354825 0.000000 5.769722 6.745768 5.803606 4.682284 2.204136 2.191845 0.000000 3.194832 6.090361 1.416710 1.420553 2.482235 3.087856 4.484919 0.000000 3.410373 6.833436 2.403312 2.371984 1.463390 2.477128 3.638595 1.544598 0.000000 2.776297 4.557862 2.430436 2.440378 2.986690 3.631906 4.448447 1.533476 2.563006 0.000000 4.480348 7.721502 1.447515 2.292915 4.517285 4.843903 6.625799 2.325385 3.336646 3.463135 0.000000 5.122157 7.286131 2.312988 1.445585 4.263859 4.212275 6.126954 2.303924 3.503643 3.225574 1.515131 0.000000 1.764366 4.009097 3.030596 3.763135 3.754124 4.678341 5.011016 2.586967 3.257498 1.401703 4.306515 4.413718 0.000000 4.046544 4.014289 3.554762 2.740874 3.510572 3.711451 4.462941 2.528620 3.551746 1.398020 4.238470 3.502913 2.390830 0.000000 2.684139 2.717105 4.354514 4.874469 4.753362 5.575520 5.538386 3.867002 4.529828 2.441370 5.543204 5.493798 1.391672 2.777706 0.000000 4.543986 2.728277 4.739578 4.126360 4.560610 4.781637 5.040697 3.828150 4.748480 2.440727 5.490206 4.783455 2.781577 1.390485 2.422301 0.000000 4.538864 6.412050 4.756458 4.085081 1.335241 2.147304 1.335067 3.552617 2.547486 3.599132 5.736811 5.494758 4.018759 3.999535 4.736301 4.719455 0.000000 3.986234 1.758709 5.042522 4.998804 5.075655 5.600208 5.536820 4.331718 5.128450 2.799183 6.026048 5.627277 2.392767 2.389339 1.389306 1.388462 5.033546 0.000000 6.221104 7.158746 5.578625 4.018219 2.162596 1.331193 1.333613 4.225982 3.567067 4.428022 6.131667 5.425168 5.321076 4.272397 5.975021 5.050092 2.115734 5.839089 0.000000 4.206058 7.885854 2.634041 2.567602 2.088488 2.751611 4.213146 2.158855 1.089669 3.489418 3.193856 3.500604 4.248472 4.421595 5.565703 5.700345 3.252866 6.162496 3.946836 0.000000 2.723341 6.766345 2.700363 3.333624 2.054698 3.320687 3.937356 2.191767 1.086385 2.840826 3.895504 4.334103 3.041835 4.024969 4.290146 5.044137 2.652311 5.131962 4.203119 1.779948 0.000000 4.763063 7.940189 2.062573 3.241577 5.516687 5.887564 7.608644 3.180387 4.294184 4.038259 1.089342 2.196081 4.687206 4.785045 5.819291 5.900015 6.684463 6.331113 7.153682 4.208379 4.712336 0.000000 5.041193 8.667661 2.086978 2.751810 4.642779 4.930169 6.798605 2.879225 3.433941 4.249336 1.093586 2.175188 5.085726 5.078135 6.397632 6.391597 5.913017 6.941115 6.258527 2.942564 4.002750 1.791330 0.000000 6.156848 8.197520 3.258118 2.059905 4.785809 4.474901 6.553874 3.208212 4.163427 4.213007 2.199596 1.088478 5.459753 4.335613 6.526161 5.606946 6.064128 6.569181 5.673676 3.941530 5.089562 2.804800 2.439944 0.000000 5.222620 6.691450 2.773363 2.088165 4.849677 4.801489 6.550119 2.758257 4.182568 3.166705 2.178221 1.093776 4.288879 3.174162 5.164448 4.272181 5.963064 5.139109 5.894804 4.389622 4.927499 2.441969 3.073709 1.793609 0.000000 4.913815 4.864428 3.791887 2.319806 3.539534 3.351580 4.463672 2.694388 3.707575 2.140303 4.147473 3.080843 3.372493 1.081633 3.859330 2.136377 4.206016 3.367954 3.956448 4.395311 4.422013 4.778178 4.909952 3.705482 2.792640 0.000000 2.791206 2.859068 5.057162 5.851992 5.545783 6.480160 6.247829 4.737528 5.268022 3.418474 6.312138 6.427334 2.152066 3.859241 1.081539 3.403100 5.395003 2.154183 6.831303 6.290894 4.839151 6.502229 7.139096 7.483852 6.106784 4.940868 0.000000 5.626186 2.878539 5.638786 4.722286 5.250769 5.234547 5.448800 4.681678 5.599584 3.418298 6.229977 5.325493 3.863955 2.153104 3.404032 1.082382 5.368699 2.154145 5.344883 6.501570 5.992550 6.630742 7.129984 6.018393 4.728293 2.466257 4.299062 0.000000 4.065502 6.276229 4.940358 4.737649 2.114398 3.179535 2.161850 3.913160 2.872920 3.801966 6.101190 6.070377 3.836366 4.404251 4.471763 4.973470 1.079069 4.987380 3.168196 3.650897 2.543066 6.969657 6.300810 6.751084 6.499441 4.833930 4.939270 5.727649 0.000000 7.237760 7.708870 6.421013 4.620873 3.194252 2.116326 2.160150 5.067222 4.539217 5.255199 6.818473 5.942889 6.228897 4.882565 6.801540 5.576641 3.167946 6.495652 1.078662 4.819900 5.247406 7.836982 6.929754 6.039026 6.372167 4.393015 7.692026 5.679509 4.193687 0.000000 5.810369 7.518646 4.155644 2.261796 2.070662 1.019353 3.189711 2.980276 2.696749 3.761775 4.319531 3.531430 4.983880 3.777424 5.957451 4.977830 3.111778 5.935164 2.148312 2.724624 3.713668 5.367259 4.359775 3.614993 4.191407 3.194474 6.922247 5.376548 4.096575 2.594349 0.000000 C12H12Cl2N3O2(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.6947,-1.6448,2.2749;-4.6015,.6215,-.6534;1.4665,-2.2362,.1871;1.9573,-.6101,-1.3347;1.8725,1.4061,.6985;2.3879,2.0035,-.4029;1.3191,3.5393,.7388;1.2801,-.864,-.1121;2.006,-.0268,.9639;-.2118,-.526,-.2196;2.3081,-2.8203,-.8356;2.1061,-1.8811,-2.0071;-1.1475,-.8224,.7811;-.6783,.142,-1.3557;-2.4905,-.4799,.6555;-2.0137,.498,-1.5088;1.2284,2.3652,1.3679;-2.9065,.1805,-.4939;2.036,3.2866,-.357;3.0636,-.2894,.96;1.589,-.1966,1.9526;1.9593,-3.8361,-1.0177;3.3471,-2.8316,-.4945;2.962,-1.8082,-2.6757;1.1975,-2.1121,-2.5704;.0236,.3853,-2.1419;-3.1939,-.7242,1.4399;-2.3476,1.012,-2.4009;.7176,2.1675,2.2976;2.3155,3.9921,-1.1236;2.8561,1.4546,-1.123; 0.3860495 0.2513593 0.2069048 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= 506 RedAO= T EigKep= 2.90D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.39D-07 NBFU= 503 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= 522 521 521 522 522 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.71052011969 -1699.71052012 1 1.694323799176e+03 -7.497070305153e+03 2.345476995252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016478 LenY= 1414740328 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 4.5625 271.75 0.0001 0.000 77 78 0.70596 -1699.54285245 2 Singlet-A 4.8619 255.01 0.0006 0.000 76 78 0.70512 3 Singlet-A 5.0110 247.43 0.0015 0.000 76 79 -0.43909 77 80 0.53755 4 Singlet-A 5.2175 237.63 0.0538 0.000 74 78 -0.10299 75 78 0.69329 5 Singlet-A 5.4868 225.97 0.1294 0.000 76 80 0.29145 77 79 0.62542 6 Singlet-A 5.6392 219.86 0.0003 0.000 74 78 0.69599 75 78 0.10195 7 Singlet-A 5.8023 213.68 0.0179 0.000 75 79 0.68308 76 79 0.11381 8 Singlet-A 5.8332 212.55 0.0010 0.000 77 81 -0.25866 77 82 0.64116 9 Singlet-A 5.9561 208.16 0.0469 0.000 75 80 0.60940 76 79 -0.14959 76 80 0.25711 77 79 -0.10152 77 80 -0.13090 10 Singlet-A 6.0381 205.34 0.5445 0.000 69 78 0.21205 70 78 -0.16815 75 79 -0.11772 75 80 0.16054 76 79 0.43992 77 80 0.36182 77 81 -0.11132 PT22187.500S 2024-12-24T02:00:29.000 -101.57573 -101.57350 -19.17322 -19.16506 -14.48059 -14.46884 -14.37007 -10.33058 -10.30661 -10.30486 -10.27000 -10.26389 -10.26297 -10.24243 -10.23939 -10.22385 -10.21359 -10.20944 -10.20693 -9.49060 -9.48804 -7.25521 -7.25263 -7.24552 -7.24489 -7.24294 -7.24249 -1.17637 -1.13125 -1.03316 -0.98355 -0.94220 -0.93012 -0.89467 -0.85460 -0.83258 -0.77939 -0.76966 -0.75772 -0.72084 -0.69927 -0.67344 -0.66240 -0.64063 -0.63376 -0.60314 -0.56731 -0.56383 -0.55174 -0.54012 -0.52247 -0.51095 -0.50791 -0.50139 -0.49312 -0.48272 -0.47473 -0.45892 -0.45048 -0.44092 -0.43469 -0.43043 -0.40914 -0.39663 -0.38532 -0.38109 -0.37615 -0.36887 -0.35726 -0.35289 -0.34465 -0.33895 -0.33295 -0.31520 -0.29887 -0.28288 -0.27205 -0.08155 -0.05352 -0.04962 -0.02275 -0.02015 -0.01139 0.00382 0.00496 0.01020 0.01345 0.02171 0.02449 0.02796 0.03099 0.03642 0.03899 0.04611 0.04636 0.05210 0.05421 0.05775 0.05939 0.06386 0.07339 0.07737 0.08307 0.08437 0.09055 0.09163 0.09655 0.10132 0.10340 0.10641 0.11055 0.11150 0.11857 0.12218 0.12591 0.12760 0.12987 0.13121 0.13721 0.14139 0.14332 0.14978 0.15462 0.15837 0.15893 0.16363 0.16628 0.16909 0.17812 0.17960 0.18069 0.18664 0.18957 0.18982 0.19200 0.19544 0.20035 0.20187 0.20525 0.20836 0.21296 0.21381 0.21747 0.21903 0.22201 0.22396 0.22849 0.23534 0.23775 0.24140 0.24500 0.24590 0.25040 0.25098 0.25842 0.25997 0.26494 0.26880 0.26948 0.27805 0.28219 0.28603 0.29016 0.29515 0.29571 0.30599 0.30726 0.31505 0.31681 0.32182 0.32987 0.33270 0.33933 0.35145 0.35717 0.36529 0.37157 0.37335 0.38727 0.39709 0.40179 0.40463 0.41136 0.41661 0.41903 0.43896 0.44234 0.45656 0.46252 0.46719 0.47200 0.48363 0.48577 0.48879 0.50036 0.51711 0.51988 0.53301 0.53748 0.55530 0.55577 0.55803 0.56722 0.57103 0.57568 0.58194 0.58998 0.59578 0.60153 0.61870 0.62125 0.62384 0.63671 0.64282 0.64730 0.64927 0.65809 0.66555 0.67638 0.67806 0.68925 0.69038 0.69601 0.69877 0.70700 0.70811 0.71426 0.72022 0.72873 0.73006 0.73666 0.74698 0.76012 0.76674 0.77344 0.80648 0.81285 0.81914 0.83499 0.83802 0.84380 0.84698 0.85203 0.85582 0.85879 0.86708 0.86772 0.87760 0.88610 0.89346 0.89695 0.91020 0.92042 0.92727 0.93009 0.94541 0.95033 0.95507 0.96566 0.97896 0.98567 1.00046 1.00199 1.01113 1.02339 1.02942 1.04804 1.05518 1.06373 1.08159 1.09424 1.11666 1.12211 1.12872 1.15008 1.16348 1.16439 1.16563 1.18447 1.20018 1.21580 1.22976 1.23408 1.24750 1.25425 1.26267 1.27519 1.29499 1.29966 1.30680 1.31556 1.32260 1.33611 1.34670 1.37375 1.39489 1.40659 1.43274 1.45041 1.47057 1.48742 1.49697 1.50877 1.52488 1.52664 1.53233 1.54899 1.55820 1.55899 1.57477 1.58933 1.59470 1.59912 1.61164 1.62443 1.62556 1.62841 1.64496 1.66072 1.66658 1.67540 1.67928 1.69088 1.71127 1.71488 1.72478 1.73263 1.74108 1.74688 1.78119 1.78420 1.78952 1.79858 1.81684 1.82724 1.83515 1.85425 1.86572 1.88621 1.90625 1.91151 1.92626 1.93481 1.94818 1.95171 1.96120 1.97044 1.97462 1.98912 2.00281 2.00765 2.04025 2.04446 2.05228 2.07702 2.10973 2.12174 2.13383 2.15158 2.17370 2.19036 2.20725 2.22518 2.23966 2.26494 2.26643 2.26961 2.28620 2.29547 2.30808 2.31118 2.33506 2.36992 2.38671 2.39652 2.41952 2.42684 2.43976 2.44854 2.45960 2.46333 2.50408 2.51220 2.51951 2.54282 2.55491 2.56226 2.58135 2.59430 2.60650 2.62067 2.63355 2.65864 2.66620 2.67239 2.68992 2.71488 2.72184 2.73602 2.73907 2.74109 2.76825 2.78000 2.78359 2.79873 2.79944 2.80674 2.82277 2.82780 2.83380 2.83560 2.86121 2.87401 2.87650 2.89475 2.90158 2.92749 2.94494 2.94968 2.95959 2.96777 3.01937 3.05064 3.07169 3.08396 3.09507 3.11055 3.12794 3.13363 3.16074 3.18336 3.19751 3.21266 3.23438 3.29047 3.31750 3.36462 3.40837 3.41923 3.49052 3.50737 3.54998 3.58921 3.65087 3.67539 3.70492 3.73392 3.77490 3.77988 3.80467 3.81543 3.84800 3.88597 3.89486 3.93913 4.00221 4.01197 4.06373 4.09912 4.13682 4.14916 4.22711 4.24694 4.28966 4.44267 4.73434 4.81159 4.81781 5.10412 5.15128 5.18125 5.39917 5.42387 5.50642 5.51359 5.74021 9.76590 9.81502 23.48342 23.70929 23.83109 23.85137 23.86380 23.87855 23.89757 23.89919 23.93862 24.01894 24.05431 24.14035 25.82460 25.93782 26.09862 26.30117 26.58790 26.75332 35.42181 35.48356 35.62943 49.93050 49.97000 215.75790 215.81818 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.369857 0.408783 0.004472 -0.122843 0.338910 -0.258591 -0.192398 -0.719322 -0.346656 0.754629 -0.072944 -0.111305 -0.414510 -0.575120 -0.097086 -1.183164 -0.025753 0.451573 0.057858 0.264015 0.243445 0.195449 0.187883 0.201363 0.199375 0.182750 0.200104 0.187201 0.226039 0.223760 0.422226 1.00000 12.3596 3.6564 -3.3143 13.3084 -93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691 8.0106 -5.6874 -2.3232 8.1003 -9.1600 1.2691 128.7784 -15.8466 -8.5463 72.2068 10.3790 -16.4870 29.0828 9.1818 -54.4123 1.6652 -3690.9205 -2201.9507 -1103.4118 38.2124 -125.4001 41.0635 -93.8982 -25.0842 13.4291 -859.1900 -767.0439 -511.4687 -29.9238 -115.9788 -10.9787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 azaconazole CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7105201 RMSD=5.450e-09 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.8414600094 -1.1259243827 2.5147994425 0 -4.0948394542 2.1370484696 -0.2678687003 0 0.6396507527 -2.6527823029 0.3115053619 0 1.4373370484 -1.4635266194 -1.4634089144 0 2.367565131 0.6190863843 0.2696518972 0 2.889993895 0.8844448764 -0.9519057294 0 2.6094677988 2.8011250339 0.0736794142 0 0.903700321 -1.3405691862 -0.1526515219 0 2.0282973713 -0.7331183013 0.7145668153 0 -0.3733687942 -0.4916793002 -0.1472385944 0 1.0612207606 -3.5941236521 -0.7040999441 0 1.029661084 -2.7561593802 -1.9660193397 0 -1.193848918 -0.3336647105 0.9782010736 0 -0.739347844 0.1949391593 -1.3087347303 0 -2.3343497945 0.4633190728 0.9494922686 0 -1.8721979369 0.9991067911 -1.3671625936 0 2.2075655759 1.8036087414 0.8647793747 0 -2.6582762454 1.1232115927 -0.2293987439 0 3.0211118231 2.2057882459 -1.0464308409 0 2.9136307966 -1.3633750697 0.6349490162 0 1.7300230116 -0.6485005237 1.7557702442 0 0.3556000728 -4.4240389677 -0.7064205755 0 2.0687071397 -3.9535539395 -0.4766992919 0 1.7473141067 -3.0620522286 -2.7250897924 0 0.0247401798 -2.6889362769 -2.3925879902 0 -0.1218214878 0.0925483968 -2.1908382832 0 -2.9538690279 0.5651726143 1.8301450928 0 -2.1333224035 1.5166695584 -2.2812158248 0 1.8039483643 1.8912833715 1.8616727723 0 3.4129133623 2.6877930457 -1.9282897917 0 3.0235590092 0.1396574218 -1.6349375462 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H12Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.8415,-1.1259,2.5148;-4.0948,2.137,-.2679;.6397,-2.6528,.3115;1.4373,-1.4635,-1.4634;2.3676,.6191,.2697;2.89,.8844,-.9519;2.6095,2.8011,.0737;.9037,-1.3406,-.1527;2.0283,-.7331,.7146;-.3734,-.4917,-.1472;1.0612,-3.5941,-.7041;1.0297,-2.7562,-1.966;-1.1938,-.3337,.9782;-.7393,.1949,-1.3087;-2.3344,.4633,.9495;-1.8722,.9991,-1.3672;2.2076,1.8036,.8648;-2.6583,1.1232,-.2294;3.0211,2.2058,-1.0464;2.9136,-1.3634,.6349;1.73,-.6485,1.7558;.3556,-4.424,-.7064;2.0687,-3.9536,-.4767;1.7473,-3.0621,-2.7251;.0247,-2.6889,-2.3926;-.1218,.0925,-2.1908;-2.9539,.5652,1.8301;-2.1333,1.5167,-2.2812;1.8039,1.8913,1.8617;3.4129,2.6878,-1.9283;3.0236,.1397,-1.6349; 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 azaconazole CONF10 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 979 A 865 A 865 1268 979 77 77 1757.6007313207 31 31 31 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 -0.0377342650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382816 0.000000 3.062595 6.759700 0.000000 4.597068 6.708087 2.280560 0.000000 4.287609 6.660016 3.700347 2.864629 0.000000 5.475708 7.129153 4.378610 2.807992 1.354825 0.000000 5.769722 6.745768 5.803606 4.682284 2.204136 2.191845 0.000000 3.194832 6.090361 1.416710 1.420553 2.482235 3.087856 4.484919 0.000000 3.410373 6.833436 2.403312 2.371984 1.463390 2.477128 3.638595 1.544598 0.000000 2.776297 4.557862 2.430436 2.440378 2.986690 3.631906 4.448447 1.533476 2.563006 0.000000 4.480348 7.721502 1.447515 2.292915 4.517285 4.843903 6.625799 2.325385 3.336646 3.463135 0.000000 5.122157 7.286131 2.312988 1.445585 4.263859 4.212275 6.126954 2.303924 3.503643 3.225574 1.515131 0.000000 1.764366 4.009097 3.030596 3.763135 3.754124 4.678341 5.011016 2.586967 3.257498 1.401703 4.306515 4.413718 0.000000 4.046544 4.014289 3.554762 2.740874 3.510572 3.711451 4.462941 2.528620 3.551746 1.398020 4.238470 3.502913 2.390830 0.000000 2.684139 2.717105 4.354514 4.874469 4.753362 5.575520 5.538386 3.867002 4.529828 2.441370 5.543204 5.493798 1.391672 2.777706 0.000000 4.543986 2.728277 4.739578 4.126360 4.560610 4.781637 5.040697 3.828150 4.748480 2.440727 5.490206 4.783455 2.781577 1.390485 2.422301 0.000000 4.538864 6.412050 4.756458 4.085081 1.335241 2.147304 1.335067 3.552617 2.547486 3.599132 5.736811 5.494758 4.018759 3.999535 4.736301 4.719455 0.000000 3.986234 1.758709 5.042522 4.998804 5.075655 5.600208 5.536820 4.331718 5.128450 2.799183 6.026048 5.627277 2.392767 2.389339 1.389306 1.388462 5.033546 0.000000 6.221104 7.158746 5.578625 4.018219 2.162596 1.331193 1.333613 4.225982 3.567067 4.428022 6.131667 5.425168 5.321076 4.272397 5.975021 5.050092 2.115734 5.839089 0.000000 4.206058 7.885854 2.634041 2.567602 2.088488 2.751611 4.213146 2.158855 1.089669 3.489418 3.193856 3.500604 4.248472 4.421595 5.565703 5.700345 3.252866 6.162496 3.946836 0.000000 2.723341 6.766345 2.700363 3.333624 2.054698 3.320687 3.937356 2.191767 1.086385 2.840826 3.895504 4.334103 3.041835 4.024969 4.290146 5.044137 2.652311 5.131962 4.203119 1.779948 0.000000 4.763063 7.940189 2.062573 3.241577 5.516687 5.887564 7.608644 3.180387 4.294184 4.038259 1.089342 2.196081 4.687206 4.785045 5.819291 5.900015 6.684463 6.331113 7.153682 4.208379 4.712336 0.000000 5.041193 8.667661 2.086978 2.751810 4.642779 4.930169 6.798605 2.879225 3.433941 4.249336 1.093586 2.175188 5.085726 5.078135 6.397632 6.391597 5.913017 6.941115 6.258527 2.942564 4.002750 1.791330 0.000000 6.156848 8.197520 3.258118 2.059905 4.785809 4.474901 6.553874 3.208212 4.163427 4.213007 2.199596 1.088478 5.459753 4.335613 6.526161 5.606946 6.064128 6.569181 5.673676 3.941530 5.089562 2.804800 2.439944 0.000000 5.222620 6.691450 2.773363 2.088165 4.849677 4.801489 6.550119 2.758257 4.182568 3.166705 2.178221 1.093776 4.288879 3.174162 5.164448 4.272181 5.963064 5.139109 5.894804 4.389622 4.927499 2.441969 3.073709 1.793609 0.000000 4.913815 4.864428 3.791887 2.319806 3.539534 3.351580 4.463672 2.694388 3.707575 2.140303 4.147473 3.080843 3.372493 1.081633 3.859330 2.136377 4.206016 3.367954 3.956448 4.395311 4.422013 4.778178 4.909952 3.705482 2.792640 0.000000 2.791206 2.859068 5.057162 5.851992 5.545783 6.480160 6.247829 4.737528 5.268022 3.418474 6.312138 6.427334 2.152066 3.859241 1.081539 3.403100 5.395003 2.154183 6.831303 6.290894 4.839151 6.502229 7.139096 7.483852 6.106784 4.940868 0.000000 5.626186 2.878539 5.638786 4.722286 5.250769 5.234547 5.448800 4.681678 5.599584 3.418298 6.229977 5.325493 3.863955 2.153104 3.404032 1.082382 5.368699 2.154145 5.344883 6.501570 5.992550 6.630742 7.129984 6.018393 4.728293 2.466257 4.299062 0.000000 4.065502 6.276229 4.940358 4.737649 2.114398 3.179535 2.161850 3.913160 2.872920 3.801966 6.101190 6.070377 3.836366 4.404251 4.471763 4.973470 1.079069 4.987380 3.168196 3.650897 2.543066 6.969657 6.300810 6.751084 6.499441 4.833930 4.939270 5.727649 0.000000 7.237760 7.708870 6.421013 4.620873 3.194252 2.116326 2.160150 5.067222 4.539217 5.255199 6.818473 5.942889 6.228897 4.882565 6.801540 5.576641 3.167946 6.495652 1.078662 4.819900 5.247406 7.836982 6.929754 6.039026 6.372167 4.393015 7.692026 5.679509 4.193687 0.000000 5.810369 7.518646 4.155644 2.261796 2.070662 1.019353 3.189711 2.980276 2.696749 3.761775 4.319531 3.531430 4.983880 3.777424 5.957451 4.977830 3.111778 5.935164 2.148312 2.724624 3.713668 5.367259 4.359775 3.614993 4.191407 3.194474 6.922247 5.376548 4.096575 2.594349 0.000000 C12H12Cl2N3O2(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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:31nClClOONNN2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;s6;/rC:-.6947,-1.6448,2.2749;-4.6015,.6215,-.6534;1.4665,-2.2362,.1871;1.9573,-.6101,-1.3347;1.8725,1.4061,.6985;2.3879,2.0035,-.4029;1.3191,3.5393,.7388;1.2801,-.864,-.1121;2.006,-.0268,.9639;-.2118,-.526,-.2196;2.3081,-2.8203,-.8356;2.1061,-1.8811,-2.0071;-1.1475,-.8224,.7811;-.6783,.142,-1.3557;-2.4905,-.4799,.6555;-2.0137,.498,-1.5088;1.2284,2.3652,1.3679;-2.9065,.1805,-.4939;2.036,3.2866,-.357;3.0636,-.2894,.96;1.589,-.1966,1.9526;1.9593,-3.8361,-1.0177;3.3471,-2.8316,-.4945;2.962,-1.8082,-2.6757;1.1975,-2.1121,-2.5704;.0236,.3853,-2.1419;-3.1939,-.7242,1.4399;-2.3476,1.012,-2.4009;.7176,2.1675,2.2976;2.3155,3.9921,-1.1236;2.8561,1.4546,-1.123; 0.3860495 0.2513593 0.2069048 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= 865 RedAO= T EigKep= 1.04D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.60D-07 NBFU= 862 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= 973 970 970 970 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1699.71423883072 -1699.77604144891 -0.061802618190 -1699.77596433045 0.000077118461 -1699.77650198276 -0.000537652312 -1699.77654090369 -0.000038920924 -1699.77654511283 -0.000004209144 -1699.77654566247 -0.000000549643 -1699.77654569334 -0.000000030867 -1699.77654569851 -0.000000005170 -1699.77654569875 -0.000000000238 -1699.77654569884 -0.000000000090 -1699.77654569866 0.000000000175 -1699.77654570 12 1.694017790240e+03 -7.497196661044e+03 2.345843334501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413644062 LenY= 1412684642 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. PT21396.800S 2024-12-24T02:45:44.000 -101.57367 -101.57141 -19.17183 -19.16417 -14.47867 -14.46680 -14.36868 -10.32761 -10.30424 -10.30230 -10.26770 -10.26166 -10.26025 -10.23997 -10.23714 -10.22165 -10.21144 -10.20754 -10.20500 -9.48868 -9.48613 -7.25256 -7.24999 -7.24397 -7.24337 -7.24142 -7.24096 -1.17175 -1.12659 -1.02962 -0.97986 -0.93913 -0.92690 -0.89133 -0.85186 -0.82963 -0.77683 -0.76720 -0.75537 -0.71793 -0.69689 -0.67099 -0.65996 -0.63842 -0.63148 -0.60092 -0.56567 -0.56130 -0.54979 -0.53820 -0.52035 -0.50907 -0.50578 -0.49909 -0.49096 -0.48075 -0.47299 -0.45688 -0.44838 -0.43882 -0.43342 -0.42964 -0.40694 -0.39468 -0.38465 -0.38012 -0.37479 -0.36791 -0.35638 -0.35164 -0.34407 -0.33809 -0.33208 -0.31422 -0.29792 -0.28216 -0.27121 -0.08038 -0.05420 -0.05013 -0.02334 -0.02140 -0.01245 0.00240 0.00376 0.00891 0.01157 0.02076 0.02290 0.02670 0.02879 0.03440 0.03770 0.04476 0.04517 0.05041 0.05373 0.05569 0.05749 0.06196 0.07159 0.07576 0.08126 0.08254 0.08844 0.08980 0.09461 0.09906 0.10089 0.10359 0.10734 0.10930 0.11593 0.11938 0.12231 0.12524 0.12595 0.12804 0.13500 0.13708 0.13971 0.14244 0.14952 0.15282 0.15464 0.15726 0.16208 0.16441 0.17246 0.17466 0.17515 0.17751 0.18265 0.18449 0.18506 0.18912 0.19220 0.19583 0.19815 0.20028 0.20430 0.20805 0.20854 0.20963 0.21319 0.21538 0.21961 0.22436 0.22865 0.22984 0.23654 0.23782 0.24010 0.24273 0.24461 0.24922 0.25577 0.25590 0.25926 0.26353 0.26722 0.26968 0.27163 0.27745 0.28057 0.28748 0.29043 0.29380 0.29443 0.29843 0.29903 0.30364 0.31245 0.32020 0.33071 0.33672 0.34001 0.34292 0.34748 0.34969 0.35490 0.36081 0.36140 0.36671 0.36928 0.37028 0.38112 0.38458 0.38752 0.39107 0.39508 0.40109 0.40526 0.40860 0.41186 0.42101 0.42232 0.42796 0.43375 0.43840 0.44249 0.44818 0.44829 0.45787 0.46120 0.46848 0.47407 0.47720 0.48081 0.48384 0.49074 0.49622 0.50037 0.50537 0.51127 0.51297 0.51553 0.51992 0.52651 0.53063 0.53252 0.54294 0.54676 0.55096 0.55353 0.55691 0.56040 0.56253 0.56991 0.57507 0.57853 0.58046 0.58275 0.58710 0.59431 0.59534 0.60321 0.61058 0.61602 0.61858 0.62254 0.62469 0.63024 0.63122 0.63864 0.64016 0.64918 0.65188 0.65504 0.66132 0.66309 0.67067 0.68231 0.68474 0.68881 0.68950 0.69672 0.70926 0.71586 0.72004 0.72566 0.72872 0.73483 0.73705 0.74090 0.75525 0.75738 0.76492 0.77397 0.77612 0.77729 0.79000 0.79704 0.80449 0.81404 0.82079 0.83172 0.83813 0.84787 0.85224 0.85350 0.86402 0.86527 0.87106 0.87407 0.88043 0.89343 0.90055 0.90436 0.91128 0.91736 0.92310 0.93029 0.93268 0.95219 0.95772 0.96578 0.97937 0.98121 0.98653 0.98914 0.99200 0.99780 1.00253 1.01301 1.01722 1.02240 1.03612 1.03880 1.05302 1.06168 1.07106 1.07587 1.08494 1.08972 1.09571 1.10003 1.11193 1.11294 1.11538 1.12572 1.12916 1.13151 1.13580 1.13812 1.14858 1.15632 1.16053 1.16230 1.17259 1.17548 1.18073 1.18437 1.18810 1.18961 1.19634 1.20406 1.21244 1.21583 1.22292 1.22675 1.23384 1.23708 1.24267 1.24729 1.25586 1.26357 1.26725 1.27780 1.28210 1.28533 1.28920 1.29432 1.30006 1.30441 1.30859 1.31407 1.31669 1.32554 1.32707 1.33866 1.34123 1.34654 1.34880 1.35318 1.36228 1.36651 1.37888 1.38707 1.38947 1.40366 1.40771 1.41021 1.41453 1.41953 1.42536 1.43524 1.44257 1.44890 1.45328 1.45863 1.47019 1.47873 1.48302 1.49480 1.49931 1.50245 1.50874 1.52104 1.52687 1.54008 1.54710 1.55641 1.56149 1.57517 1.58083 1.59334 1.59672 1.60987 1.61709 1.62205 1.62499 1.64119 1.64547 1.66420 1.66875 1.67713 1.68544 1.70346 1.70580 1.71338 1.72319 1.73618 1.74715 1.74948 1.75460 1.77377 1.78095 1.79148 1.80128 1.81295 1.82266 1.84371 1.84701 1.85145 1.86160 1.87235 1.89350 1.89657 1.90781 1.91871 1.92237 1.93372 1.94970 1.96307 1.97220 1.97973 1.98848 2.00189 2.01379 2.02109 2.03519 2.03837 2.05604 2.06209 2.06982 2.08057 2.08896 2.09364 2.10401 2.10883 2.13089 2.13817 2.15064 2.16239 2.16733 2.17879 2.18447 2.19749 2.20500 2.20792 2.21628 2.22577 2.23407 2.23957 2.24792 2.25082 2.25726 2.27543 2.29027 2.29201 2.31122 2.32050 2.33055 2.34481 2.35499 2.35783 2.36468 2.37878 2.38775 2.39588 2.40101 2.42250 2.43992 2.44786 2.46488 2.48334 2.49296 2.50794 2.52017 2.53901 2.54857 2.55435 2.57583 2.59733 2.60032 2.63280 2.63493 2.65192 2.65787 2.67582 2.68853 2.71315 2.73059 2.73480 2.75226 2.77094 2.78284 2.79036 2.79584 2.80960 2.81604 2.83195 2.83439 2.84403 2.85445 2.86238 2.87424 2.87923 2.88088 2.88634 2.89770 2.90508 2.92091 2.93025 2.93607 2.94754 2.95854 2.96411 2.96875 2.98033 2.99198 2.99294 3.00133 3.01262 3.03692 3.04687 3.05064 3.06576 3.07575 3.08463 3.09544 3.11290 3.11970 3.12499 3.13416 3.14674 3.14783 3.15855 3.17493 3.17750 3.18963 3.20525 3.20657 3.22022 3.22873 3.23003 3.23577 3.25732 3.26532 3.27276 3.28924 3.29609 3.30171 3.30509 3.31910 3.33251 3.33595 3.33803 3.35449 3.36527 3.37141 3.38187 3.39895 3.41493 3.42225 3.42730 3.43907 3.44810 3.45647 3.46223 3.47765 3.48446 3.49938 3.51533 3.53315 3.53707 3.54585 3.55855 3.58958 3.59562 3.60639 3.62423 3.63627 3.63894 3.64889 3.66754 3.67029 3.68285 3.70854 3.71655 3.73023 3.74913 3.75183 3.76830 3.77578 3.78631 3.80208 3.80564 3.83005 3.83797 3.85401 3.89507 3.90096 3.91860 3.92631 3.93361 3.94286 3.95154 3.97779 3.98642 3.99997 4.02915 4.03492 4.05393 4.05640 4.06737 4.09403 4.10002 4.11260 4.11857 4.13702 4.14335 4.15024 4.16025 4.17808 4.19348 4.20910 4.23294 4.25008 4.25860 4.26960 4.28051 4.30281 4.30858 4.31721 4.33128 4.33946 4.34990 4.35303 4.35776 4.36797 4.37969 4.38969 4.39734 4.41016 4.41572 4.44072 4.45164 4.45886 4.47434 4.47858 4.50384 4.51120 4.52494 4.52767 4.53841 4.55289 4.57016 4.58092 4.58761 4.60737 4.63952 4.65900 4.66832 4.69099 4.73189 4.74077 4.74903 4.77985 4.78702 4.81302 4.82759 4.83536 4.86566 4.88311 4.89730 4.92374 4.92645 4.96913 4.98096 5.06027 5.08625 5.10025 5.13478 5.14293 5.18078 5.18688 5.19517 5.21464 5.23742 5.25566 5.26849 5.27327 5.28558 5.31181 5.32511 5.34497 5.38072 5.40104 5.40328 5.46503 5.47474 5.50603 5.51794 5.53378 5.56150 5.57623 5.61966 5.62773 5.66393 5.67898 5.71077 5.74623 5.75838 5.76955 5.78985 5.81327 5.84869 5.86643 5.88111 5.90341 5.90991 5.93218 5.94315 5.95382 6.00712 6.07658 6.14124 6.17352 6.20098 6.27049 6.31819 6.39317 6.44766 6.52022 6.54930 6.57289 6.67154 6.69222 7.08549 7.11030 7.13854 7.14339 7.17160 7.18967 7.21636 7.25164 7.25614 7.26020 7.27993 7.28746 7.30043 7.32867 7.35274 7.36229 7.38762 7.40749 7.42090 7.43611 7.44266 7.46078 7.50061 7.53361 7.57496 7.58749 7.60907 7.62195 7.62751 7.66424 7.73718 7.78333 7.79866 7.82973 7.83693 7.85306 7.88604 7.89646 7.91462 7.92855 7.93967 7.95798 7.96942 8.01623 8.12797 8.15332 8.18772 8.24100 8.25814 8.28276 8.30161 8.34131 8.37905 8.39901 8.44633 8.61410 8.65489 8.67026 8.80716 9.34449 10.02233 10.08313 10.10085 10.39557 10.42337 10.48723 10.52712 10.56946 10.61550 10.71890 10.82073 10.84268 10.95189 11.07383 11.25880 11.49260 12.25915 14.46792 14.49842 14.51965 14.57971 14.59371 14.60587 14.87024 14.92388 15.01563 15.26044 23.99415 24.34016 24.38235 24.45374 24.50008 24.90535 24.92768 24.93671 25.12905 25.32369 25.38166 25.76053 26.02833 26.22448 27.08284 27.27159 28.15471 28.45471 36.10191 36.16178 36.31299 50.30855 50.31539 216.03111 216.11586 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 Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.657998 -0.352081 -0.730724 -0.705090 -0.268191 -0.476766 -0.898307 1.426061 -0.158135 0.825407 0.008907 0.032789 0.734925 -0.404317 -1.280900 -0.978576 0.473780 1.285097 0.702949 0.187857 0.196519 0.173089 0.170439 0.168618 0.179191 0.185571 0.168966 0.171496 0.256800 0.245656 0.316967 1.00000 12.2784 3.7250 -3.1998 13.2240 -93.5055 -106.4959 -103.7735 8.4862 -8.8936 1.1429 7.7528 -5.2376 -2.5152 8.4862 -8.8936 1.1429 128.2785 -13.6601 -8.0117 71.3948 11.0382 -15.9591 28.8269 9.6829 -52.5192 1.0065 -3687.6229 -2188.8795 -1104.0989 43.7843 -122.7369 45.6232 -94.5812 -23.5935 13.3797 -858.4158 -765.6763 -511.2480 -30.5119 -112.9856 -9.5268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 azaconazole CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.7765457 RMSD=6.039e-09 Dipole=4.7936786,-0.5225371,-1.9534387 Quadrupole=6.7709649,-6.2805494,-0.4904155,1.3077582,-7.3299938,3.462202 PG=C01 [X(C12H12Cl2N3O2)] 0 -0.8414600094 -1.1259243827 2.5147994425 0 -4.0948394542 2.1370484696 -0.2678687003 0 0.6396507527 -2.6527823029 0.3115053619 0 1.4373370484 -1.4635266194 -1.4634089144 0 2.367565131 0.6190863843 0.2696518972 0 2.889993895 0.8844448764 -0.9519057294 0 2.6094677988 2.8011250339 0.0736794142 0 0.903700321 -1.3405691862 -0.1526515219 0 2.0282973713 -0.7331183013 0.7145668153 0 -0.3733687942 -0.4916793002 -0.1472385944 0 1.0612207606 -3.5941236521 -0.7040999441 0 1.029661084 -2.7561593802 -1.9660193397 0 -1.193848918 -0.3336647105 0.9782010736 0 -0.739347844 0.1949391593 -1.3087347303 0 -2.3343497945 0.4633190728 0.9494922686 0 -1.8721979369 0.9991067911 -1.3671625936 0 2.2075655759 1.8036087414 0.8647793747 0 -2.6582762454 1.1232115927 -0.2293987439 0 3.0211118231 2.2057882459 -1.0464308409 0 2.9136307966 -1.3633750697 0.6349490162 0 1.7300230116 -0.6485005237 1.7557702442 0 0.3556000728 -4.4240389677 -0.7064205755 0 2.0687071397 -3.9535539395 -0.4766992919 0 1.7473141067 -3.0620522286 -2.7250897924 0 0.0247401798 -2.6889362769 -2.3925879902 0 -0.1218214878 0.0925483968 -2.1908382832 0 -2.9538690279 0.5651726143 1.8301450928 0 -2.1333224035 1.5166695584 -2.2812158248 0 1.8039483643 1.8912833715 1.8616727723 0 3.4129133623 2.6877930457 -1.9282897917 0 3.0235590092 0.1396574218 -1.6349375462