Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF7 gas EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523548/Gau-42801.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523548/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF7/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 hexaconazole CONF7 gas 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7427 1.7237 1.4036 0.9706 1.3373 1.4422 1.3369 1.3132 1.3107 1.3443 1.5351 1.5447 1.5385 1.5266 1.0943 1.0905 1.0907 1.0854 1.5269 1.0915 1.0955 1.3959 1.3941 1.523 1.0928 1.094 1.3871 1.383 1.0795 1.0918 1.0904 1.09 1.3818 1.0806 1.3822 1.0808 1.0789 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.4704 120.0384 109.3661 130.4132 102.9684 102.8271 106.3326 108.1327 110.1263 111.2527 109.4909 111.3727 114.93 106.6906 109.4055 109.1953 110.0373 106.1742 111.245 108.5917 107.9762 108.602 112.6427 107.6507 112.7565 109.4089 110.3646 109.0242 108.4389 106.6533 126.0034 118.2708 115.7108 114.1157 108.5598 109.1946 109.0811 109.661 105.9001 122.8039 114.6319 122.5627 123.0715 118.4769 118.4486 111.1627 112.2078 111.1765 107.5241 107.4184 107.1104 119.4002 120.0819 120.5179 119.1295 120.2957 120.5748 110.3017 123.1138 126.5845 119.5341 120.3526 120.1128 114.5302 121.906 123.5635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -163.8091 -44.2429 77.6564 176.1398 0.5515 -58.6194 60.8443 177.2975 115.9114 -124.6249 -8.1718 -0.8542 179.1002 -175.8368 4.1177 -0.0875 179.75 0.7415 -179.2109 -0.4061 179.7594 63.6241 -57.5667 -172.0198 -53.8885 -175.0793 70.4677 -177.4241 61.3851 -53.068 73.0307 -46.4269 -165.5732 -170.5543 69.9881 -49.1582 -48.0984 -167.556 73.2977 -174.3455 7.1277 69.0765 -109.4502 -54.3884 127.0848 -170.0823 -48.5772 68.4805 -50.2684 71.2367 -171.7057 65.8949 -172.5999 -55.5423 -64.1865 173.9352 58.9181 174.0906 52.2123 -62.8049 58.337 -63.5413 -178.5585 -0.2705 -179.7937 178.2895 -1.2338 179.6728 0.3077 0.9956 -178.3696 -56.117 64.3338 -175.735 65.474 -174.0752 -54.144 -178.968 -58.5172 61.414 -178.9946 0.9134 0.5646 -179.5275 -0.0858 179.8067 179.2795 -0.828 -179.825 0.4209 0.2674 -179.4867 179.5962 -0.6517 -0.296 179.4561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1885.4994567274 37 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= 558 RedAO= T EigKep= 2.02D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.78D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00320 0.00409 0.00416 0.00463 0.00717 0.00966 0.01487 0.01542 0.01966 0.02180 0.02244 0.02282 0.02292 0.02321 0.02321 0.02329 0.02498 0.02618 0.02629 0.03331 0.03448 0.03562 0.03741 0.04334 0.04776 0.04853 0.04875 0.05196 0.05352 0.05484 0.05576 0.06180 0.07865 0.08259 0.08426 0.08635 0.08841 0.09504 0.12246 0.12416 0.12544 0.12972 0.15621 0.15988 0.15999 0.16000 0.16002 0.16006 0.16015 0.16032 0.16615 0.17801 0.19533 0.20428 0.21942 0.22061 0.22424 0.22751 0.23898 0.24611 0.24994 0.25039 0.25392 0.27340 0.27944 0.29055 0.29715 0.29853 0.30267 0.30497 0.32232 0.33103 0.34206 0.34324 0.34373 0.34503 0.34622 0.34670 0.34758 0.34816 0.34826 0.34956 0.35426 0.35700 0.35902 0.35936 0.36135 0.36227 0.36748 0.40320 0.43547 0.43979 0.45399 0.46449 0.48054 0.48650 0.49743 0.50186 0.53350 0.53493 0.57280 0.60600 0.64860 0.67265 -5.72743413e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35503 3.31578 2.69447 1.83859 2.57060 2.75027 2.54813 2.50440 2.50022 2.56545 2.91324 2.93363 2.92481 2.89865 2.06956 2.06019 2.05903 2.05142 2.90239 2.06572 2.07380 2.65149 2.64692 2.89693 2.07018 2.07255 2.63214 2.62581 2.04244 2.06977 2.06617 2.06605 2.62268 2.04271 2.62339 2.04481 2.03884 2.03921 1.88931 2.09697 1.90656 2.27289 1.79308 1.79639 1.84619 1.87567 1.92385 1.95146 1.91601 1.94757 2.00473 1.84654 1.90445 1.90684 1.92841 1.86638 1.94251 1.89177 1.88085 1.88601 1.95875 1.90267 1.97176 1.89653 1.92098 1.91007 1.89383 1.86787 2.19505 2.06615 2.02181 1.99219 1.89396 1.90282 1.90427 1.91272 1.85268 2.14472 1.99826 2.14019 2.14662 2.05626 2.08028 1.93595 1.95312 1.93945 1.87864 1.87936 1.87405 2.07784 2.09959 2.10576 2.07521 2.10658 2.10140 1.92710 2.14219 2.21389 2.08181 2.09679 2.10458 2.00147 2.12534 2.15636 -2.84140 -0.75429 1.37161 3.04219 0.01297 -1.05706 1.01470 3.07146 1.94541 -2.26601 -0.20925 -0.01841 3.11922 -3.03266 0.10498 -0.00375 3.13259 0.01497 -3.12246 -0.00687 3.14008 1.11145 -0.99316 -2.99572 -0.92506 -3.02968 1.25095 -3.09635 1.08222 -0.92034 1.26342 -0.81179 -2.91021 -3.00116 1.20681 -0.89160 -0.84761 -2.92282 1.26195 -3.05633 0.10635 1.19992 -1.92059 -0.97362 2.18905 -2.95343 -0.83024 1.20988 -0.88231 1.24088 -3.00218 1.16639 -2.99361 -0.95348 -1.11274 3.04293 1.03232 3.05491 0.92739 -1.08322 1.02240 -1.10512 -3.11573 -0.00194 -3.13794 3.11904 -0.01696 3.13537 0.00302 0.01279 -3.11956 -0.98073 1.11755 -3.07078 1.14111 -3.04379 -0.94894 -3.12040 -1.02212 1.07274 -3.12820 0.01219 0.00823 -3.13457 0.00006 3.14007 3.13228 -0.01089 -3.13955 0.00569 0.00325 -3.13469 3.13559 -0.00969 -0.00443 3.13348 -0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00009 -0.00004 -0.00005 -0.00001 -0.00003 -0.00004 -0.00000 -0.00010 -0.00009 -0.00011 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00011 0.00005 -0.00009 0.00017 0.00003 0.00008 0.00011 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00013 -0.00012 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 3.35500 3.31579 2.69441 1.83860 2.57061 2.75032 2.54812 2.50437 2.50019 2.56543 2.91327 2.93356 2.92484 2.89865 2.06956 2.06018 2.05901 2.05142 2.90238 2.06572 2.07379 2.65149 2.64691 2.89694 2.07017 2.07254 2.63214 2.62581 2.04244 2.06976 2.06616 2.06605 2.62267 2.04271 2.62339 2.04480 2.03885 2.03922 1.88933 2.09699 1.90653 2.27289 1.79313 1.79645 1.84617 1.87571 1.92388 1.95148 1.91606 1.94747 2.00473 1.84648 1.90451 1.90681 1.92843 1.86639 1.94245 1.89171 1.88087 1.88612 1.95867 1.90276 1.97173 1.89654 1.92100 1.91006 1.89381 1.86788 2.19504 2.06615 2.02182 1.99216 1.89397 1.90283 1.90427 1.91272 1.85269 2.14474 1.99826 2.14017 2.14663 2.05625 2.08028 1.93595 1.95312 1.93944 1.87865 1.87936 1.87406 2.07784 2.09959 2.10575 2.07519 2.10659 2.10140 1.92709 2.14218 2.21391 2.08180 2.09679 2.10459 2.00142 2.12536 2.15640 -2.84101 -0.75388 1.37193 3.04193 0.01283 -1.05691 1.01489 3.07175 1.94541 -2.26597 -0.20912 -0.01823 3.11934 -3.03233 0.10524 -0.00370 3.13264 0.01483 -3.12253 -0.00681 3.14014 1.11131 -0.99322 -2.99580 -0.92524 -3.02977 1.25083 -3.09644 1.08221 -0.92037 1.26328 -0.81188 -2.91043 -3.00130 1.20672 -0.89182 -0.84775 -2.92291 1.26173 -3.05646 0.10610 1.19977 -1.92086 -0.97375 2.18880 -2.95337 -0.83020 1.20997 -0.88234 1.24083 -3.00219 1.16636 -2.99366 -0.95349 -1.11284 3.04284 1.03221 3.05482 0.92731 -1.08332 1.02230 -1.10521 -3.11584 -0.00189 -3.13803 3.11921 -0.01693 3.13545 0.00314 0.01275 -3.11956 -0.98076 1.11753 -3.07080 1.14108 -3.04382 -0.94896 -3.12041 -1.02213 1.07273 -3.12833 0.01207 0.00822 -3.13456 0.00007 3.14008 3.13226 -0.01091 -3.13955 0.00567 0.00324 -3.13473 3.13558 -0.00967 -0.00444 3.13350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001242 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.767852e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7754 1.7546 1.4259 0.9729 1.3603 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5524 1.5477 1.5339 1.0952 1.0902 1.0896 1.0856 1.5359 1.0931 1.0974 1.4031 1.4007 1.533 1.0955 1.0967 1.3929 1.3895 1.0808 1.0953 1.0934 1.0933 1.3879 1.081 1.3882 1.0821 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2496 120.1473 109.238 130.2272 102.736 102.9259 105.7791 107.4682 110.2283 111.8106 109.779 111.5878 114.8628 105.799 109.1171 109.2538 110.4898 106.9354 111.2979 108.3907 107.7645 108.0607 112.2282 109.0151 112.9735 108.6632 110.0638 109.439 108.5082 107.0209 125.7673 118.3814 115.8411 114.1439 108.5161 109.0235 109.1064 109.5906 106.1508 122.8835 114.4919 122.6239 122.9921 117.8148 119.1911 110.922 111.9055 111.1225 107.6382 107.6792 107.3754 119.0512 120.2975 120.6513 118.9006 120.698 120.4014 110.4145 122.7382 126.8468 119.2789 120.1374 120.5834 114.6759 121.773 123.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -162.8001 -43.2174 78.5873 174.3045 0.7428 -60.5653 58.1378 175.9817 111.4639 -129.833 -11.9891 -1.055 178.7182 -173.7585 6.0147 -0.2147 179.4842 0.8579 -178.9037 -0.3936 179.9135 63.6816 -56.904 -171.6424 -53.0022 -173.5878 71.6739 -177.4079 62.0065 -52.7318 72.3885 -46.5123 -166.7426 -171.9541 69.1452 -51.0852 -48.5647 -167.4655 72.3042 -175.1149 6.0932 68.7503 -110.0416 -55.7846 125.4235 -169.2191 -47.5695 69.3213 -50.5525 71.0972 -172.0121 66.8291 -171.5213 -54.6305 -63.7553 174.3469 59.1474 175.0334 53.1357 -62.0638 58.5789 -63.3188 -178.5184 -0.1112 -179.7907 178.7078 -0.9717 179.6434 0.1732 0.7326 -178.7377 -56.1919 64.031 -175.9429 65.3807 -174.3964 -54.3703 -178.7857 -58.5629 61.4632 -179.2327 0.6982 0.4715 -179.5976 0.0034 179.9129 179.4667 -0.6238 -179.8831 0.326 0.1862 -179.6047 179.656 -0.555 -0.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0464197016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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0.000000 4.982303 9.558217 5.621408 6.376752 7.321976 8.415940 4.802921 3.480179 4.947883 2.815971 5.730195 2.179188 5.851535 6.889624 1.095276 7.047185 7.939361 7.160275 7.999145 8.435982 4.007043 3.082192 4.840884 4.500505 3.790716 2.592871 2.538999 3.079049 6.375386 7.122254 0.000000 4.501654 8.348419 5.192974 6.380878 7.251652 8.355903 4.355021 2.873370 5.003279 2.889392 4.940822 2.190014 5.030182 5.934976 1.093368 6.059397 6.836295 7.159847 6.883180 8.339663 2.991744 2.350381 5.170588 4.680612 3.888106 3.224070 3.078687 2.516570 6.066706 6.223297 1.766581 0.000000 6.146283 10.064413 6.245204 7.625168 8.418691 9.712296 5.653379 4.139850 6.181021 3.519222 6.488779 2.180218 6.722946 7.429777 1.093309 7.800303 8.421858 8.512783 8.581132 9.597875 4.216494 3.898966 6.072063 5.914796 4.323234 3.777650 2.470916 2.523216 7.124742 7.554418 1.766995 1.762027 0.000000 2.759938 2.860819 5.863451 5.164809 5.949110 5.412262 4.776790 5.261051 5.196880 6.699986 3.425565 7.544435 2.151205 3.846946 7.306939 1.080953 3.393118 4.803018 2.150414 6.027647 5.421741 4.704211 6.274745 4.909441 7.291381 6.836608 8.563474 7.678004 6.056219 4.927688 7.385669 6.430790 8.190026 0.000000 5.623432 2.876727 4.674831 5.463007 5.254203 5.724199 4.686560 5.556880 5.737296 6.938929 3.427413 7.878128 3.852701 2.153322 8.380878 3.392433 1.082066 5.723122 2.149055 5.404470 5.165372 5.813992 6.544028 6.263015 6.946056 7.533635 8.805915 7.566246 4.688056 2.469121 8.853405 7.694935 9.222822 4.288826 0.000000 3.184684 6.343796 4.863832 2.134429 3.235513 2.150946 3.926223 5.000504 2.880938 5.746708 3.775608 7.113817 3.456395 4.716490 7.280710 4.178676 5.286140 1.078910 5.039589 3.154444 5.828290 4.833203 3.666939 2.570894 6.050636 5.312194 7.750700 7.690164 4.558034 5.326305 6.919957 6.968475 8.362476 4.439229 6.195363 0.000000 6.468535 7.076151 4.687754 3.138040 2.104009 2.150991 4.964702 6.491485 4.471412 7.114612 4.918474 8.624423 5.576192 4.795507 9.442143 6.054778 5.337328 3.138987 5.934987 1.079103 6.932609 6.986769 4.767048 5.201543 6.758861 7.067103 9.115176 8.871648 3.771671 4.684353 9.400908 9.267346 10.497710 6.794013 5.626332 4.167702 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349301 0.2087562 0.1636474 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1865.5883702341 37 37 37 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 -0.0457798164 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1870.7160495074 37 37 37 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 -0.0463799744 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1861.1758625277 37 37 37 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 -0.0452134215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1864.3584755729 37 37 37 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 -0.0456464964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.4093478186 37 37 37 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 -0.0462014918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1869.0129108873 37 37 37 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 -0.0460640897 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1869.7195775278 37 37 37 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 -0.0461411380 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1870.6148417853 37 37 37 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 -0.0462215728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.0298513330 37 37 37 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 -0.0462588964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.1750730884 37 37 37 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 -0.0462829298 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.1634280772 37 37 37 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 -0.0462862503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.1125891597 37 37 37 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 -0.0462824545 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= 558 RedAO= T EigKep= 2.14D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32332084219 -1703.51651650019 -0.193195658000 -1703.85904812614 -0.342531625950 -1703.87794147662 -0.018893350477 -1703.89753721279 -0.019595736163 -1703.89834689218 -0.000809679397 -1703.89847338423 -0.000126492043 -1703.89848491000 -0.000011525778 -1703.89848576048 -0.000000850475 -1703.89848588353 -0.000000123048 -1703.89848588904 -0.000000005517 -1703.89848589136 -0.000000002316 -1703.89848589148 -0.000000000124 -1703.89848589162 -0.000000000141 -1703.89848589155 0.000000000071 -1703.89848589150 0.000000000050 -1703.89848589154 -0.000000000038 -1703.89848589 17 1.698967598227e+03 -7.780829257357e+03 2.492510136214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 8.68355658e-01 -2.82823194e-01 1.50379180e-01 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005640570 -0.002776333 -0.013049404 -0.010845063 0.009689354 -0.000861273 0.003420456 -0.003702748 0.011914352 0.009613410 0.002386245 -0.006929361 0.006181227 -0.002271008 0.018362831 -0.014458691 -0.002892184 -0.004995810 0.001098506 0.004035070 -0.008938661 0.001907260 0.003134220 -0.001748197 0.007605182 -0.002710916 -0.004201910 0.000618671 -0.002884185 0.001307653 0.000089375 0.000084499 0.001618394 0.002357799 -0.000404986 0.001694428 -0.002211539 0.001350270 0.003779475 0.000363618 -0.000808122 0.005179861 0.001238794 0.002212536 -0.002687633 -0.001707320 0.002000980 -0.004548276 -0.001471524 0.000791944 0.005254010 0.002038174 0.003559819 -0.017109707 0.004777499 -0.004303787 0.000194781 -0.012555478 -0.005579363 0.011300269 -0.000807961 -0.000203480 0.001444401 -0.000772652 -0.000517860 -0.000145866 -0.000243390 0.000573800 0.001698931 -0.000593956 0.001040458 0.000105071 -0.001447680 -0.000308664 0.001231432 -0.000323233 -0.000687361 -0.001214614 0.001481900 -0.001301091 0.000240441 -0.000131980 0.001324841 0.001455015 -0.001484009 -0.001390280 0.000449613 0.000910722 -0.001133167 0.000232980 -0.000344735 -0.001748959 -0.001652649 -0.001541685 0.001375704 -0.000165172 0.002148246 0.001013192 -0.000031677 -0.000187145 0.000212797 -0.000426256 -0.000764700 0.000690011 0.000606820 0.000653077 0.000362472 0.000112053 -0.000251749 -0.000213714 0.000523656 0.018362831 0.004661069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90158204428 -1703.90158779629 -0.000005752015 -1703.90158772038 0.000000075911 -1703.90158788859 -0.000000168210 -1703.90158789500 -0.000000006410 -1703.90158789582 -0.000000000818 -1703.90158789583 -0.000000000012 -1703.90158789597 -0.000000000135 -1703.90158789599 -0.000000000022 -1703.90158790 9 1.698386939810e+03 -7.751589659969e+03 2.478234825558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT127733.800S Tue Jul 13 03:08:06 2021 8.64341792e-01 -2.79501984e-01 1.47494276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9015879 8.565E-9 1.01E-5 -2.5783566,-1.8773942,4.4557508,-2.7785119,-4.7973326,1.216431 C01 [X(C14H17Cl2N3O1)] 0.8950209 -0.0366243 -0.2110897 -0.000009408 -0.000000467 0.000005791 -0.000002928 0.000001149 -0.000001943 -0.000012487 0.000018920 -0.000029286 -0.000011436 0.000009811 -0.000004993 -0.000034527 -0.000014263 -0.000021104 0.000039401 0.000023480 0.000013662 0.000000697 -0.000027176 0.000023668 0.000009626 0.000002943 -0.000012495 0.000022003 0.000022398 0.000006811 -0.000005197 -0.000001178 -0.000003148 -0.000007943 0.000002281 -0.000004212 0.000001097 -0.000000460 0.000008052 0.000012808 -0.000002424 -0.000000113 -0.000006590 -0.000004688 -0.000007883 -0.000001154 0.000001794 -0.000005909 -0.000008502 0.000002846 -0.000002611 -0.000003907 0.000004350 0.000000543 0.000000959 -0.000024755 0.000010801 0.000014923 -0.000013108 -0.000000202 -0.000001304 -0.000002078 0.000014397 -0.000001681 -0.000001888 0.000001789 0.000006282 -0.000001120 0.000005129 -0.000016269 -0.000003457 -0.000003470 0.000000015 0.000013113 0.000002299 0.000002242 0.000001167 0.000001152 0.000003409 0.000003831 0.000001518 -0.000001522 0.000002877 -0.000000031 0.000000001 -0.000000193 -0.000002348 0.000008141 -0.000008164 0.000000658 0.000001449 0.000001192 0.000000068 0.000000634 0.000001429 0.000003708 0.000001458 -0.000002167 0.000001478 -0.000002742 -0.000001378 0.000001892 0.000000276 0.000000300 0.000000962 -0.000000315 -0.000001389 -0.000002815 0.000004206 -0.000001982 -0.000005744 -0.000001717 -0.000001547 0.000003930 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF7 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7754 1.7546 1.4259 0.9729 1.3603 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5524 1.5477 1.5339 1.0952 1.0902 1.0896 1.0856 1.5359 1.0931 1.0974 1.4031 1.4007 1.533 1.0955 1.0967 1.3929 1.3895 1.0808 1.0953 1.0934 1.0933 1.3879 1.081 1.3882 1.0821 1.0789 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2496 120.1473 109.238 130.2272 102.736 102.9259 105.7791 107.4682 110.2283 111.8106 109.779 111.5878 114.8628 105.799 109.1171 109.2538 110.4898 106.9354 111.2979 108.3907 107.7645 108.0607 112.2282 109.0151 112.9735 108.6632 110.0638 109.439 108.5082 107.0209 125.7673 118.3814 115.8411 114.1439 108.5161 109.0235 109.1064 109.5906 106.1508 122.8835 114.4919 122.6239 122.9921 117.8148 119.1911 110.922 111.9055 111.1225 107.6382 107.6792 107.3754 119.0512 120.2975 120.6513 118.9006 120.698 120.4014 110.4145 122.7382 126.8468 119.2789 120.1374 120.5834 114.6759 121.773 123.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -162.8001 -43.2174 78.5873 174.3045 0.7428 -60.5653 58.1378 175.9817 111.4639 -129.833 -11.9891 -1.055 178.7182 -173.7585 6.0147 -0.2147 179.4842 0.8579 -178.9037 -0.3936 179.9135 63.6816 -56.904 -171.6424 -53.0022 -173.5878 71.6739 -177.4079 62.0065 -52.7318 72.3885 -46.5123 -166.7426 -171.9541 69.1452 -51.0852 -48.5647 -167.4655 72.3042 -175.1149 6.0932 68.7503 -110.0416 -55.7846 125.4235 -169.2191 -47.5695 69.3213 -50.5525 71.0972 -172.0121 66.8291 -171.5213 -54.6305 -63.7553 174.3469 59.1474 175.0334 53.1357 -62.0638 58.5789 -63.3188 -178.5184 -0.1112 -179.7907 178.7078 -0.9717 179.6434 0.1732 0.7326 -178.7377 -56.1919 64.031 -175.9429 65.3807 -174.3964 -54.3703 -178.7857 -58.5629 61.4632 -179.2327 0.6982 0.4715 -179.5976 0.0034 179.9129 179.4667 -0.6238 -179.8831 0.326 0.1862 -179.6047 179.656 -0.555 -0.2538 179.5352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00224 0.00326 0.00359 0.00374 0.00616 0.00887 0.00977 0.01332 0.01715 0.01768 0.01822 0.02135 0.02341 0.02406 0.02533 0.02655 0.02983 0.03411 0.03639 0.03671 0.03834 0.03901 0.03950 0.04111 0.04201 0.04396 0.04577 0.04642 0.05180 0.05720 0.06008 0.07045 0.07241 0.07268 0.07722 0.07923 0.07966 0.08161 0.10181 0.10887 0.11116 0.11363 0.11625 0.11766 0.12068 0.12265 0.12615 0.13341 0.14014 0.14812 0.15902 0.16068 0.17344 0.18097 0.18442 0.19318 0.19716 0.20348 0.20788 0.21502 0.22140 0.22198 0.23140 0.23867 0.24322 0.25502 0.26055 0.26518 0.26724 0.28197 0.29379 0.30256 0.30721 0.32113 0.32199 0.32449 0.32861 0.33030 0.33140 0.33496 0.33931 0.34087 0.34328 0.34553 0.35169 0.35359 0.36149 0.36461 0.36686 0.36888 0.37123 0.37669 0.39588 0.40073 0.41529 0.43501 0.45833 0.46472 0.47744 0.48546 0.50500 0.51466 0.59844 0.62271 Angle between quadratic step and forces= 67.46 degrees. 1 2 0.00038686 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35503 3.31578 2.69447 1.83859 2.57060 2.75027 2.54813 2.50440 2.50022 2.56545 2.91324 2.93363 2.92481 2.89865 2.06956 2.06019 2.05903 2.05142 2.90239 2.06572 2.07380 2.65149 2.64692 2.89693 2.07018 2.07255 2.63214 2.62581 2.04244 2.06977 2.06617 2.06605 2.62268 2.04271 2.62339 2.04481 2.03884 2.03921 1.88931 2.09697 1.90656 2.27289 1.79308 1.79639 1.84619 1.87567 1.92385 1.95146 1.91601 1.94757 2.00473 1.84654 1.90445 1.90684 1.92841 1.86638 1.94251 1.89177 1.88085 1.88601 1.95875 1.90267 1.97176 1.89653 1.92098 1.91007 1.89383 1.86787 2.19505 2.06615 2.02181 1.99219 1.89396 1.90282 1.90427 1.91272 1.85268 2.14472 1.99826 2.14019 2.14662 2.05626 2.08028 1.93595 1.95312 1.93945 1.87864 1.87936 1.87405 2.07784 2.09959 2.10576 2.07521 2.10658 2.10140 1.92710 2.14219 2.21389 2.08181 2.09679 2.10458 2.00147 2.12534 2.15636 -2.84140 -0.75429 1.37161 3.04219 0.01297 -1.05706 1.01470 3.07146 1.94541 -2.26601 -0.20925 -0.01841 3.11922 -3.03266 0.10498 -0.00375 3.13259 0.01497 -3.12246 -0.00687 3.14008 1.11145 -0.99316 -2.99572 -0.92506 -3.02968 1.25095 -3.09635 1.08222 -0.92034 1.26342 -0.81179 -2.91021 -3.00116 1.20681 -0.89160 -0.84761 -2.92282 1.26195 -3.05633 0.10635 1.19992 -1.92059 -0.97362 2.18905 -2.95343 -0.83024 1.20988 -0.88231 1.24088 -3.00218 1.16639 -2.99361 -0.95348 -1.11274 3.04293 1.03232 3.05491 0.92739 -1.08322 1.02240 -1.10512 -3.11573 -0.00194 -3.13794 3.11904 -0.01696 3.13537 0.00302 0.01279 -3.11956 -0.98073 1.11755 -3.07078 1.14111 -3.04379 -0.94894 -3.12040 -1.02212 1.07274 -3.12820 0.01219 0.00823 -3.13457 0.00006 3.14007 3.13228 -0.01089 -3.13955 0.00569 0.00325 -3.13469 3.13559 -0.00969 -0.00443 3.13348 -0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00013 0.00000 0.00001 0.00006 -0.00003 -0.00004 -0.00005 -0.00002 0.00005 -0.00010 0.00006 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00007 0.00002 -0.00003 -0.00001 0.00005 0.00006 -0.00002 0.00011 -0.00000 0.00002 0.00006 -0.00017 -0.00002 -0.00006 0.00009 -0.00002 -0.00000 0.00001 -0.00004 -0.00007 0.00001 0.00018 -0.00014 0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00004 0.00053 0.00060 0.00046 -0.00028 -0.00012 0.00019 0.00034 0.00039 -0.00001 0.00014 0.00019 0.00016 0.00011 0.00034 0.00028 0.00004 0.00004 -0.00013 -0.00007 0.00005 0.00006 -0.00002 0.00007 0.00004 -0.00015 -0.00006 -0.00009 0.00000 0.00009 0.00006 -0.00018 -0.00018 -0.00030 -0.00012 -0.00012 -0.00024 -0.00015 -0.00015 -0.00027 -0.00022 -0.00038 -0.00023 -0.00040 -0.00019 -0.00035 0.00018 0.00015 0.00020 0.00007 0.00004 0.00009 0.00007 0.00004 0.00009 -0.00013 -0.00011 -0.00014 -0.00012 -0.00010 -0.00013 -0.00013 -0.00011 -0.00013 0.00007 -0.00010 0.00024 0.00006 0.00010 0.00015 -0.00005 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00019 -0.00018 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00003 0.00002 0.00005 -0.00004 0.00003 -0.00013 0.00000 0.00001 0.00006 -0.00003 -0.00004 -0.00005 -0.00002 0.00005 -0.00010 0.00006 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00007 0.00002 -0.00003 -0.00001 0.00005 0.00006 -0.00002 0.00011 -0.00000 0.00002 0.00006 -0.00017 -0.00002 -0.00006 0.00009 -0.00002 -0.00000 0.00001 -0.00004 -0.00007 0.00001 0.00018 -0.00014 0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00004 0.00053 0.00060 0.00046 -0.00028 -0.00012 0.00019 0.00034 0.00039 -0.00001 0.00014 0.00019 0.00016 0.00011 0.00034 0.00028 0.00004 0.00004 -0.00013 -0.00007 0.00005 0.00006 -0.00002 0.00007 0.00004 -0.00015 -0.00006 -0.00009 0.00000 0.00009 0.00006 -0.00018 -0.00018 -0.00030 -0.00012 -0.00012 -0.00024 -0.00015 -0.00015 -0.00027 -0.00022 -0.00038 -0.00023 -0.00040 -0.00019 -0.00035 0.00018 0.00015 0.00020 0.00007 0.00004 0.00009 0.00007 0.00004 0.00009 -0.00013 -0.00011 -0.00014 -0.00012 -0.00010 -0.00013 -0.00013 -0.00011 -0.00013 0.00007 -0.00010 0.00024 0.00006 0.00010 0.00015 -0.00005 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00019 -0.00018 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00003 0.00002 0.00005 3.35500 3.31581 2.69435 1.83860 2.57061 2.75033 2.54809 2.50435 2.50018 2.56543 2.91329 2.93353 2.92486 2.89864 2.06956 2.06017 2.05900 2.05142 2.90239 2.06572 2.07379 2.65148 2.64691 2.89694 2.07017 2.07254 2.63215 2.62580 2.04244 2.06976 2.06616 2.06604 2.62266 2.04270 2.62338 2.04480 2.03886 2.03922 1.88938 2.09698 1.90653 2.27288 1.79313 1.79645 1.84618 1.87579 1.92384 1.95148 1.91607 1.94741 2.00471 1.84648 1.90455 1.90682 1.92841 1.86639 1.94247 1.89170 1.88085 1.88620 1.95861 1.90274 1.97174 1.89654 1.92100 1.91005 1.89381 1.86789 2.19508 2.06612 2.02182 1.99216 1.89398 1.90283 1.90426 1.91272 1.85269 2.14476 1.99823 2.14018 2.14663 2.05624 2.08028 1.93594 1.95311 1.93944 1.87865 1.87936 1.87406 2.07782 2.09960 2.10576 2.07518 2.10659 2.10141 1.92709 2.14218 2.21391 2.08179 2.09678 2.10461 2.00141 2.12536 2.15640 -2.84087 -0.75369 1.37207 3.04191 0.01284 -1.05688 1.01504 3.07185 1.94540 -2.26587 -0.20906 -0.01825 3.11933 -3.03232 0.10526 -0.00370 3.13263 0.01485 -3.12252 -0.00682 3.14014 1.11144 -0.99309 -2.99568 -0.92521 -3.02974 1.25086 -3.09635 1.08231 -0.92028 1.26324 -0.81197 -2.91051 -3.00129 1.20669 -0.89185 -0.84776 -2.92297 1.26168 -3.05655 0.10596 1.19969 -1.92099 -0.97381 2.18870 -2.95325 -0.83009 1.21009 -0.88224 1.24092 -3.00209 1.16645 -2.99357 -0.95339 -1.11287 3.04282 1.03218 3.05479 0.92729 -1.08335 1.02227 -1.10523 -3.11587 -0.00187 -3.13804 3.11928 -0.01690 3.13547 0.00317 0.01273 -3.11957 -0.98079 1.11749 -3.07084 1.14104 -3.04385 -0.94900 -3.12046 -1.02217 1.07268 -3.12839 0.01201 0.00820 -3.13459 0.00007 3.14006 3.13224 -0.01095 -3.13954 0.00567 0.00325 -3.13472 3.13559 -0.00965 -0.00441 3.13353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001626 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.212482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7754 1.7546 1.4259 0.9729 1.3603 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5524 1.5477 1.5339 1.0952 1.0902 1.0896 1.0856 1.5359 1.0931 1.0974 1.4031 1.4007 1.533 1.0955 1.0967 1.3929 1.3895 1.0808 1.0953 1.0934 1.0933 1.3879 1.081 1.3882 1.0821 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2496 120.1473 109.238 130.2272 102.736 102.9259 105.7791 107.4682 110.2283 111.8106 109.779 111.5878 114.8628 105.799 109.1171 109.2538 110.4898 106.9354 111.2979 108.3907 107.7645 108.0607 112.2282 109.0151 112.9735 108.6632 110.0638 109.439 108.5082 107.0209 125.7673 118.3814 115.8411 114.1439 108.5161 109.0235 109.1064 109.5906 106.1508 122.8835 114.4919 122.6239 122.9921 117.8148 119.1911 110.922 111.9055 111.1225 107.6382 107.6792 107.3754 119.0512 120.2975 120.6513 118.9006 120.698 120.4014 110.4145 122.7382 126.8468 119.2789 120.1374 120.5834 114.6759 121.773 123.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -162.8001 -43.2174 78.5873 174.3045 0.7428 -60.5653 58.1378 175.9817 111.4639 -129.833 -11.9891 -1.055 178.7182 -173.7585 6.0147 -0.2147 179.4842 0.8579 -178.9037 -0.3936 179.9135 63.6816 -56.904 -171.6424 -53.0022 -173.5878 71.6739 -177.4079 62.0065 -52.7318 72.3885 -46.5123 -166.7426 -171.9541 69.1452 -51.0852 -48.5647 -167.4655 72.3042 -175.1149 6.0932 68.7503 -110.0416 -55.7846 125.4235 -169.2191 -47.5695 69.3213 -50.5525 71.0972 -172.0121 66.8291 -171.5213 -54.6305 -63.7553 174.3469 59.1474 175.0334 53.1357 -62.0638 58.5789 -63.3188 -178.5184 -0.1112 -179.7907 178.7078 -0.9717 179.6434 0.1732 0.7326 -178.7377 -56.1919 64.031 -175.9429 65.3807 -174.3964 -54.3703 -178.7857 -58.5629 61.4632 -179.2327 0.6982 0.4715 -179.5976 0.0034 179.9129 179.4667 -0.6238 -179.8831 0.326 0.1862 -179.6047 179.656 -0.555 -0.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 578 A 558 A 558 890 578 82 82 1871.1125891597 37 37 37 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 -0.0462824545 0.000000 5.367709 0.000000 4.683401 6.692823 0.000000 3.779887 6.571058 2.977887 0.000000 4.967300 6.815503 2.864184 1.360301 0.000000 4.883231 6.403120 4.810007 2.193917 2.258672 0.000000 3.280120 6.123449 1.425854 2.483821 3.017705 4.445315 0.000000 3.462388 6.819257 2.367515 3.843595 4.493035 5.880452 1.541621 0.000000 3.257304 6.885783 2.402484 1.455379 2.440718 3.615658 1.552411 2.562213 0.000000 4.580510 8.341221 2.958588 4.443068 5.026147 6.623947 2.591892 1.533901 3.039076 0.000000 2.797459 4.578034 2.440216 2.889995 3.399522 4.236119 1.547741 2.527238 2.563891 3.931104 0.000000 5.476295 9.190784 4.264423 5.952657 6.546680 8.120127 3.947017 2.559453 4.529927 1.535877 5.081031 0.000000 1.775408 4.011511 3.782319 3.429361 4.245240 4.404452 2.627328 3.248505 3.188970 4.677299 1.403109 5.693743 0.000000 4.054145 4.015247 2.712044 3.671197 3.696776 4.611258 2.533459 3.511383 3.663218 4.867251 1.400689 5.940857 2.375694 0.000000 5.162974 9.238652 5.302906 6.540504 7.365069 8.620846 4.619980 3.135374 5.098967 2.575868 5.491421 1.532992 5.739330 6.504044 0.000000 2.672548 2.717872 4.881294 4.473124 5.130211 4.904936 3.905801 4.519402 4.499435 6.000920 2.452765 6.923271 1.392868 2.766025 6.882702 0.000000 4.541787 2.729822 4.094296 4.665667 4.681814 5.098429 3.841356 4.712086 4.852104 6.149364 2.451996 7.127105 2.770652 1.389519 7.537698 2.411212 0.000000 3.734570 6.308333 4.218139 1.348410 2.208477 1.323060 3.548823 4.846688 2.543838 5.570485 3.490626 7.031073 3.554510 4.236889 7.419537 4.320480 4.908433 0.000000 3.982233 1.754636 4.993275 4.991005 5.304887 5.221438 4.368983 5.115071 5.179895 6.623301 2.823441 7.550712 2.396590 2.392174 7.696421 1.387863 1.388241 4.930803 0.000000 5.455980 6.686427 4.079515 2.098007 1.325270 1.357577 4.120475 5.634571 3.488990 6.281326 4.120998 7.801220 4.703820 4.257145 8.526827 5.313752 4.920446 2.096918 5.399976 0.000000 4.096767 6.612239 2.525073 4.598131 5.049415 6.525322 2.120218 1.095165 3.470771 2.158733 2.716107 2.726391 3.542618 3.325442 3.377299 4.614567 4.444210 5.606337 4.980912 6.172810 0.000000 2.701452 6.605854 3.311825 4.147927 5.035485 6.058115 2.160092 1.090207 2.886622 2.170744 2.689497 2.869004 2.905784 3.862082 2.872130 4.142989 4.869185 4.913310 4.973364 6.050720 1.755996 0.000000 4.210930 7.908847 2.521478 2.075075 2.707503 4.207309 2.155457 2.851711 1.089591 2.759843 3.479210 4.267439 4.236098 4.453515 5.034793 5.563123 5.732292 3.259033 6.187287 3.881600 3.768315 3.368428 0.000000 2.575361 6.989634 3.352257 2.064137 3.313360 3.935267 2.205330 2.771629 1.085567 3.240453 2.935226 4.578463 3.091624 4.232373 4.826361 4.407498 5.282480 2.666147 5.340207 4.151578 3.791901 2.685522 1.770997 0.000000 5.335948 8.673509 2.553149 4.426784 4.725317 6.591746 2.735820 2.149635 3.184451 1.093133 4.193983 2.161331 5.182532 4.913197 3.503845 6.487194 6.268053 5.687200 6.939954 6.038853 2.546974 3.056036 2.667542 3.689036 0.000000 4.424787 8.739132 3.495613 4.212340 4.967460 6.374729 2.923514 2.170745 2.790764 1.097407 4.291241 2.152511 4.858558 5.399570 2.797949 6.235809 6.669709 5.243221 7.015278 6.168036 3.066296 2.477913 2.374877 2.756268 1.761119 0.000000 6.379783 10.226148 4.872431 6.511144 7.038670 8.703629 4.723528 3.486526 5.107378 2.151202 5.994882 1.095490 6.664957 6.839617 2.156285 7.935619 8.081230 7.635282 8.560918 8.324270 3.710746 3.863322 4.629272 5.186173 2.430729 2.484683 0.000000 5.928503 9.033901 4.275577 6.408242 6.859612 8.537403 4.166704 2.788903 5.056543 2.158680 5.152767 1.096747 5.869453 5.791163 2.163421 6.992247 6.921504 7.528009 7.450611 8.119489 2.506221 3.229753 4.871068 5.243329 2.496197 3.056243 1.752534 0.000000 5.003882 6.758846 0.972942 2.520063 2.040343 4.135889 1.961771 3.208587 2.424268 3.728044 2.750487 5.119641 4.052685 2.873833 6.154957 5.072260 4.176256 3.749516 5.109243 3.243449 3.470316 4.063744 2.517801 3.485098 3.246524 4.078772 5.648702 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8.421858 8.512783 8.581132 9.597875 4.216494 3.898966 6.072063 5.914796 4.323234 3.777650 2.470916 2.523216 7.124742 7.554418 1.766995 1.762027 0.000000 2.759938 2.860819 5.863451 5.164809 5.949110 5.412262 4.776790 5.261051 5.196880 6.699986 3.425565 7.544435 2.151205 3.846946 7.306939 1.080953 3.393118 4.803018 2.150414 6.027647 5.421741 4.704211 6.274745 4.909441 7.291381 6.836608 8.563474 7.678004 6.056219 4.927688 7.385669 6.430790 8.190026 0.000000 5.623432 2.876727 4.674831 5.463007 5.254203 5.724199 4.686560 5.556880 5.737296 6.938929 3.427413 7.878128 3.852701 2.153322 8.380878 3.392433 1.082066 5.723122 2.149055 5.404470 5.165372 5.813992 6.544028 6.263015 6.946056 7.533635 8.805915 7.566246 4.688056 2.469121 8.853405 7.694935 9.222822 4.288826 0.000000 3.184684 6.343796 4.863832 2.134429 3.235513 2.150946 3.926223 5.000504 2.880938 5.746708 3.775608 7.113817 3.456395 4.716490 7.280710 4.178676 5.286140 1.078910 5.039589 3.154444 5.828290 4.833203 3.666939 2.570894 6.050636 5.312194 7.750700 7.690164 4.558034 5.326305 6.919957 6.968475 8.362476 4.439229 6.195363 0.000000 6.468535 7.076151 4.687754 3.138040 2.104009 2.150991 4.964702 6.491485 4.471412 7.114612 4.918474 8.624423 5.576192 4.795507 9.442143 6.054778 5.337328 3.138987 5.934987 1.079103 6.932609 6.986769 4.767048 5.201543 6.758861 7.067103 9.115176 8.871648 3.771671 4.684353 9.400908 9.267346 10.497710 6.794013 5.626332 4.167702 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349301 0.2087562 0.1636474 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= 558 RedAO= T EigKep= 2.14D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90158789582 -1703.90158789578 0.000000000048 -1703.90158790 2 1.698386940716e+03 -7.751589663727e+03 2.478234828411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.55% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.26D+02 6.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 6.75D+01 1.50D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 5.93D-01 5.13D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.48D-03 5.37D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.42D-06 2.91D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.68D-08 9.85D-06. 41 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.17D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.75D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 700 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.753 4.981 184.627 5.543 -9.194 192.194 348.779 15.163 258.706 7.376 -24.124 338.545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97445.200S Tue Jul 13 05:04:17 2021 8.64341683e-01 -2.79501776e-01 1.47494159e-01 2.49753376e+02 4.98127966e+00 1.84626794e+02 5.54309051e+00 -9.19429565e+00 1.92194199e+02 -6.3254 -3.3896 0.0017 0.0022 0.0024 1.8437 27.4211 35.0896 41.0880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4071 35.0534 41.0860 52.5363 60.7262 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0.000000305 0.000000948 -0.000000312 -0.000001391 -0.000002821 0.000004206 -0.000001983 -0.000005743 -0.000001717 -0.000001547 0.000003932 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF7/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction hexaconazole CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.1125891597 37 37 37 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 -0.0462824545 0.000000 5.367709 0.000000 4.683401 6.692823 0.000000 3.779887 6.571058 2.977887 0.000000 4.967300 6.815503 2.864184 1.360301 0.000000 4.883231 6.403120 4.810007 2.193917 2.258672 0.000000 3.280120 6.123449 1.425854 2.483821 3.017705 4.445315 0.000000 3.462388 6.819257 2.367515 3.843595 4.493035 5.880452 1.541621 0.000000 3.257304 6.885783 2.402484 1.455379 2.440718 3.615658 1.552411 2.562213 0.000000 4.580510 8.341221 2.958588 4.443068 5.026147 6.623947 2.591892 1.533901 3.039076 0.000000 2.797459 4.578034 2.440216 2.889995 3.399522 4.236119 1.547741 2.527238 2.563891 3.931104 0.000000 5.476295 9.190784 4.264423 5.952657 6.546680 8.120127 3.947017 2.559453 4.529927 1.535877 5.081031 0.000000 1.775408 4.011511 3.782319 3.429361 4.245240 4.404452 2.627328 3.248505 3.188970 4.677299 1.403109 5.693743 0.000000 4.054145 4.015247 2.712044 3.671197 3.696776 4.611258 2.533459 3.511383 3.663218 4.867251 1.400689 5.940857 2.375694 0.000000 5.162974 9.238652 5.302906 6.540504 7.365069 8.620846 4.619980 3.135374 5.098967 2.575868 5.491421 1.532992 5.739330 6.504044 0.000000 2.672548 2.717872 4.881294 4.473124 5.130211 4.904936 3.905801 4.519402 4.499435 6.000920 2.452765 6.923271 1.392868 2.766025 6.882702 0.000000 4.541787 2.729822 4.094296 4.665667 4.681814 5.098429 3.841356 4.712086 4.852104 6.149364 2.451996 7.127105 2.770652 1.389519 7.537698 2.411212 0.000000 3.734570 6.308333 4.218139 1.348410 2.208477 1.323060 3.548823 4.846688 2.543838 5.570485 3.490626 7.031073 3.554510 4.236889 7.419537 4.320480 4.908433 0.000000 3.982233 1.754636 4.993275 4.991005 5.304887 5.221438 4.368983 5.115071 5.179895 6.623301 2.823441 7.550712 2.396590 2.392174 7.696421 1.387863 1.388241 4.930803 0.000000 5.455980 6.686427 4.079515 2.098007 1.325270 1.357577 4.120475 5.634571 3.488990 6.281326 4.120998 7.801220 4.703820 4.257145 8.526827 5.313752 4.920446 2.096918 5.399976 0.000000 4.096767 6.612239 2.525073 4.598131 5.049415 6.525322 2.120218 1.095165 3.470771 2.158733 2.716107 2.726391 3.542618 3.325442 3.377299 4.614567 4.444210 5.606337 4.980912 6.172810 0.000000 2.701452 6.605854 3.311825 4.147927 5.035485 6.058115 2.160092 1.090207 2.886622 2.170744 2.689497 2.869004 2.905784 3.862082 2.872130 4.142989 4.869185 4.913310 4.973364 6.050720 1.755996 0.000000 4.210930 7.908847 2.521478 2.075075 2.707503 4.207309 2.155457 2.851711 1.089591 2.759843 3.479210 4.267439 4.236098 4.453515 5.034793 5.563123 5.732292 3.259033 6.187287 3.881600 3.768315 3.368428 0.000000 2.575361 6.989634 3.352257 2.064137 3.313360 3.935267 2.205330 2.771629 1.085567 3.240453 2.935226 4.578463 3.091624 4.232373 4.826361 4.407498 5.282480 2.666147 5.340207 4.151578 3.791901 2.685522 1.770997 0.000000 5.335948 8.673509 2.553149 4.426784 4.725317 6.591746 2.735820 2.149635 3.184451 1.093133 4.193983 2.161331 5.182532 4.913197 3.503845 6.487194 6.268053 5.687200 6.939954 6.038853 2.546974 3.056036 2.667542 3.689036 0.000000 4.424787 8.739132 3.495613 4.212340 4.967460 6.374729 2.923514 2.170745 2.790764 1.097407 4.291241 2.152511 4.858558 5.399570 2.797949 6.235809 6.669709 5.243221 7.015278 6.168036 3.066296 2.477913 2.374877 2.756268 1.761119 0.000000 6.379783 10.226148 4.872431 6.511144 7.038670 8.703629 4.723528 3.486526 5.107378 2.151202 5.994882 1.095490 6.664957 6.839617 2.156285 7.935619 8.081230 7.635282 8.560918 8.324270 3.710746 3.863322 4.629272 5.186173 2.430729 2.484683 0.000000 5.928503 9.033901 4.275577 6.408242 6.859612 8.537403 4.166704 2.788903 5.056543 2.158680 5.152767 1.096747 5.869453 5.791163 2.163421 6.992247 6.921504 7.528009 7.450611 8.119489 2.506221 3.229753 4.871068 5.243329 2.496197 3.056243 1.752534 0.000000 5.003882 6.758846 0.972942 2.520063 2.040343 4.135889 1.961771 3.208587 2.424268 3.728044 2.750487 5.119641 4.052685 2.873833 6.154957 5.072260 4.176256 3.749516 5.109243 3.243449 3.470316 4.063744 2.517801 3.485098 3.246524 4.078772 5.648702 5.199713 0.000000 4.923364 4.865910 2.256802 3.894149 3.601345 4.944819 2.671709 3.647897 3.868013 4.798043 2.131403 5.870766 3.354919 1.080812 6.664716 3.846775 2.136317 4.682901 3.369911 4.294648 3.342998 4.262895 4.439254 4.640059 4.613302 5.433252 6.675929 5.623794 2.372994 0.000000 4.982303 9.558217 5.621408 6.376752 7.321976 8.415940 4.802921 3.480179 4.947883 2.815971 5.730195 2.179188 5.851535 6.889624 1.095276 7.047185 7.939361 7.160275 7.999145 8.435982 4.007043 3.082192 4.840884 4.500505 3.790716 2.592871 2.538999 3.079049 6.375386 7.122254 0.000000 4.501654 8.348419 5.192974 6.380878 7.251652 8.355903 4.355021 2.873370 5.003279 2.889392 4.940822 2.190014 5.030182 5.934976 1.093368 6.059397 6.836295 7.159847 6.883180 8.339663 2.991744 2.350381 5.170588 4.680612 3.888106 3.224070 3.078687 2.516570 6.066706 6.223297 1.766581 0.000000 6.146283 10.064413 6.245204 7.625168 8.418691 9.712296 5.653379 4.139850 6.181021 3.519222 6.488779 2.180218 6.722946 7.429777 1.093309 7.800303 8.421858 8.512783 8.581132 9.597875 4.216494 3.898966 6.072063 5.914796 4.323234 3.777650 2.470916 2.523216 7.124742 7.554418 1.766995 1.762027 0.000000 2.759938 2.860819 5.863451 5.164809 5.949110 5.412262 4.776790 5.261051 5.196880 6.699986 3.425565 7.544435 2.151205 3.846946 7.306939 1.080953 3.393118 4.803018 2.150414 6.027647 5.421741 4.704211 6.274745 4.909441 7.291381 6.836608 8.563474 7.678004 6.056219 4.927688 7.385669 6.430790 8.190026 0.000000 5.623432 2.876727 4.674831 5.463007 5.254203 5.724199 4.686560 5.556880 5.737296 6.938929 3.427413 7.878128 3.852701 2.153322 8.380878 3.392433 1.082066 5.723122 2.149055 5.404470 5.165372 5.813992 6.544028 6.263015 6.946056 7.533635 8.805915 7.566246 4.688056 2.469121 8.853405 7.694935 9.222822 4.288826 0.000000 3.184684 6.343796 4.863832 2.134429 3.235513 2.150946 3.926223 5.000504 2.880938 5.746708 3.775608 7.113817 3.456395 4.716490 7.280710 4.178676 5.286140 1.078910 5.039589 3.154444 5.828290 4.833203 3.666939 2.570894 6.050636 5.312194 7.750700 7.690164 4.558034 5.326305 6.919957 6.968475 8.362476 4.439229 6.195363 0.000000 6.468535 7.076151 4.687754 3.138040 2.104009 2.150991 4.964702 6.491485 4.471412 7.114612 4.918474 8.624423 5.576192 4.795507 9.442143 6.054778 5.337328 3.138987 5.934987 1.079103 6.932609 6.986769 4.767048 5.201543 6.758861 7.067103 9.115176 8.871648 3.771671 4.684353 9.400908 9.267346 10.497710 6.794013 5.626332 4.167702 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349301 0.2087562 0.1636474 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= 558 RedAO= T EigKep= 2.14D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90158789590 -1703.90158790 1 1.698386940317e+03 -7.751589660929e+03 2.478234826012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT880.500S Tue Jul 13 05:05:21 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9015879 RMSD=1.967e-09 Dipole=0.8950205,-0.0366243,-0.2110891 Quadrupole=-2.5783552,-1.8773956,4.4557507,-2.778512,-4.7973349,1.2164343 PG=C01 [X(C14H17Cl2N3O1)] 0 0.3526051718 0.546378843 -2.3452297742 0 -3.3797874958 3.4685974724 0.1731394511 0 1.2348865621 -1.0315475047 1.9751838462 0 -0.4184462049 -2.3912117718 -0.094989077 0 -0.8598494064 -2.7915583542 1.1278376768 0 -2.5441087327 -2.8559834634 -0.375730603 0 1.1638628814 -0.6127569286 0.6140699991 0 2.5206080145 0.0525775579 0.3088343598 0 0.9352907101 -1.8805294577 -0.2522363701 0 3.7322601738 -0.8840100846 0.3957537108 0 0.0226048022 0.4163314218 0.4296510761 0 5.0728237041 -0.1361137538 0.3461541934 0 -0.3960854072 0.9666533769 -0.7912331524 0 -0.6526338666 0.8729806316 1.5687093637 0 5.3290145161 0.6050045508 -0.9711059563 0 -1.4312652153 1.8942324953 -0.8811217812 0 -1.6858209031 1.8005467579 1.5147844571 0 -1.4434842372 -2.4253073949 -0.9703999348 0 -2.0728875556 2.3026683305 0.2797681057 0 -2.1379210841 -3.0607862297 0.9033640045 0 2.6313062601 0.8555787165 1.0452593972 0 2.4735779129 0.5256822813 -0.6722421632 0 1.6331175161 -2.6479563869 0.0813821851 0 1.097000766 -1.690601872 -1.3087556547 0 3.6678293406 -1.4538974935 1.3263533795 0 3.7073085756 -1.6092747997 -0.4274540022 0 5.880007131 -0.8573307872 0.514675692 0 5.1177860167 0.5728512802 1.1817382277 0 0.5308566583 -1.6849811222 2.1300460317 0 -0.341656222 0.4855047352 2.5285577802 0 5.2677757991 -0.0799666316 -1.8235697407 0 4.6029931927 1.4056058959 -1.1365871699 0 6.3235535505 1.0590122266 -0.9807587662 0 -1.7275351548 2.28928738 -1.8426910452 0 -2.1831352312 2.1266802249 2.4187661045 0 -1.3391120606 -2.1300145409 -2.0028508912 0 -2.7891466994 -3.4186950805 1.6858404298 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF7/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 hexaconazole CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1871.1125891597 37 37 37 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 -0.0462824545 0.000000 5.367709 0.000000 4.683401 6.692823 0.000000 3.779887 6.571058 2.977887 0.000000 4.967300 6.815503 2.864184 1.360301 0.000000 4.883231 6.403120 4.810007 2.193917 2.258672 0.000000 3.280120 6.123449 1.425854 2.483821 3.017705 4.445315 0.000000 3.462388 6.819257 2.367515 3.843595 4.493035 5.880452 1.541621 0.000000 3.257304 6.885783 2.402484 1.455379 2.440718 3.615658 1.552411 2.562213 0.000000 4.580510 8.341221 2.958588 4.443068 5.026147 6.623947 2.591892 1.533901 3.039076 0.000000 2.797459 4.578034 2.440216 2.889995 3.399522 4.236119 1.547741 2.527238 2.563891 3.931104 0.000000 5.476295 9.190784 4.264423 5.952657 6.546680 8.120127 3.947017 2.559453 4.529927 1.535877 5.081031 0.000000 1.775408 4.011511 3.782319 3.429361 4.245240 4.404452 2.627328 3.248505 3.188970 4.677299 1.403109 5.693743 0.000000 4.054145 4.015247 2.712044 3.671197 3.696776 4.611258 2.533459 3.511383 3.663218 4.867251 1.400689 5.940857 2.375694 0.000000 5.162974 9.238652 5.302906 6.540504 7.365069 8.620846 4.619980 3.135374 5.098967 2.575868 5.491421 1.532992 5.739330 6.504044 0.000000 2.672548 2.717872 4.881294 4.473124 5.130211 4.904936 3.905801 4.519402 4.499435 6.000920 2.452765 6.923271 1.392868 2.766025 6.882702 0.000000 4.541787 2.729822 4.094296 4.665667 4.681814 5.098429 3.841356 4.712086 4.852104 6.149364 2.451996 7.127105 2.770652 1.389519 7.537698 2.411212 0.000000 3.734570 6.308333 4.218139 1.348410 2.208477 1.323060 3.548823 4.846688 2.543838 5.570485 3.490626 7.031073 3.554510 4.236889 7.419537 4.320480 4.908433 0.000000 3.982233 1.754636 4.993275 4.991005 5.304887 5.221438 4.368983 5.115071 5.179895 6.623301 2.823441 7.550712 2.396590 2.392174 7.696421 1.387863 1.388241 4.930803 0.000000 5.455980 6.686427 4.079515 2.098007 1.325270 1.357577 4.120475 5.634571 3.488990 6.281326 4.120998 7.801220 4.703820 4.257145 8.526827 5.313752 4.920446 2.096918 5.399976 0.000000 4.096767 6.612239 2.525073 4.598131 5.049415 6.525322 2.120218 1.095165 3.470771 2.158733 2.716107 2.726391 3.542618 3.325442 3.377299 4.614567 4.444210 5.606337 4.980912 6.172810 0.000000 2.701452 6.605854 3.311825 4.147927 5.035485 6.058115 2.160092 1.090207 2.886622 2.170744 2.689497 2.869004 2.905784 3.862082 2.872130 4.142989 4.869185 4.913310 4.973364 6.050720 1.755996 0.000000 4.210930 7.908847 2.521478 2.075075 2.707503 4.207309 2.155457 2.851711 1.089591 2.759843 3.479210 4.267439 4.236098 4.453515 5.034793 5.563123 5.732292 3.259033 6.187287 3.881600 3.768315 3.368428 0.000000 2.575361 6.989634 3.352257 2.064137 3.313360 3.935267 2.205330 2.771629 1.085567 3.240453 2.935226 4.578463 3.091624 4.232373 4.826361 4.407498 5.282480 2.666147 5.340207 4.151578 3.791901 2.685522 1.770997 0.000000 5.335948 8.673509 2.553149 4.426784 4.725317 6.591746 2.735820 2.149635 3.184451 1.093133 4.193983 2.161331 5.182532 4.913197 3.503845 6.487194 6.268053 5.687200 6.939954 6.038853 2.546974 3.056036 2.667542 3.689036 0.000000 4.424787 8.739132 3.495613 4.212340 4.967460 6.374729 2.923514 2.170745 2.790764 1.097407 4.291241 2.152511 4.858558 5.399570 2.797949 6.235809 6.669709 5.243221 7.015278 6.168036 3.066296 2.477913 2.374877 2.756268 1.761119 0.000000 6.379783 10.226148 4.872431 6.511144 7.038670 8.703629 4.723528 3.486526 5.107378 2.151202 5.994882 1.095490 6.664957 6.839617 2.156285 7.935619 8.081230 7.635282 8.560918 8.324270 3.710746 3.863322 4.629272 5.186173 2.430729 2.484683 0.000000 5.928503 9.033901 4.275577 6.408242 6.859612 8.537403 4.166704 2.788903 5.056543 2.158680 5.152767 1.096747 5.869453 5.791163 2.163421 6.992247 6.921504 7.528009 7.450611 8.119489 2.506221 3.229753 4.871068 5.243329 2.496197 3.056243 1.752534 0.000000 5.003882 6.758846 0.972942 2.520063 2.040343 4.135889 1.961771 3.208587 2.424268 3.728044 2.750487 5.119641 4.052685 2.873833 6.154957 5.072260 4.176256 3.749516 5.109243 3.243449 3.470316 4.063744 2.517801 3.485098 3.246524 4.078772 5.648702 5.199713 0.000000 4.923364 4.865910 2.256802 3.894149 3.601345 4.944819 2.671709 3.647897 3.868013 4.798043 2.131403 5.870766 3.354919 1.080812 6.664716 3.846775 2.136317 4.682901 3.369911 4.294648 3.342998 4.262895 4.439254 4.640059 4.613302 5.433252 6.675929 5.623794 2.372994 0.000000 4.982303 9.558217 5.621408 6.376752 7.321976 8.415940 4.802921 3.480179 4.947883 2.815971 5.730195 2.179188 5.851535 6.889624 1.095276 7.047185 7.939361 7.160275 7.999145 8.435982 4.007043 3.082192 4.840884 4.500505 3.790716 2.592871 2.538999 3.079049 6.375386 7.122254 0.000000 4.501654 8.348419 5.192974 6.380878 7.251652 8.355903 4.355021 2.873370 5.003279 2.889392 4.940822 2.190014 5.030182 5.934976 1.093368 6.059397 6.836295 7.159847 6.883180 8.339663 2.991744 2.350381 5.170588 4.680612 3.888106 3.224070 3.078687 2.516570 6.066706 6.223297 1.766581 0.000000 6.146283 10.064413 6.245204 7.625168 8.418691 9.712296 5.653379 4.139850 6.181021 3.519222 6.488779 2.180218 6.722946 7.429777 1.093309 7.800303 8.421858 8.512783 8.581132 9.597875 4.216494 3.898966 6.072063 5.914796 4.323234 3.777650 2.470916 2.523216 7.124742 7.554418 1.766995 1.762027 0.000000 2.759938 2.860819 5.863451 5.164809 5.949110 5.412262 4.776790 5.261051 5.196880 6.699986 3.425565 7.544435 2.151205 3.846946 7.306939 1.080953 3.393118 4.803018 2.150414 6.027647 5.421741 4.704211 6.274745 4.909441 7.291381 6.836608 8.563474 7.678004 6.056219 4.927688 7.385669 6.430790 8.190026 0.000000 5.623432 2.876727 4.674831 5.463007 5.254203 5.724199 4.686560 5.556880 5.737296 6.938929 3.427413 7.878128 3.852701 2.153322 8.380878 3.392433 1.082066 5.723122 2.149055 5.404470 5.165372 5.813992 6.544028 6.263015 6.946056 7.533635 8.805915 7.566246 4.688056 2.469121 8.853405 7.694935 9.222822 4.288826 0.000000 3.184684 6.343796 4.863832 2.134429 3.235513 2.150946 3.926223 5.000504 2.880938 5.746708 3.775608 7.113817 3.456395 4.716490 7.280710 4.178676 5.286140 1.078910 5.039589 3.154444 5.828290 4.833203 3.666939 2.570894 6.050636 5.312194 7.750700 7.690164 4.558034 5.326305 6.919957 6.968475 8.362476 4.439229 6.195363 0.000000 6.468535 7.076151 4.687754 3.138040 2.104009 2.150991 4.964702 6.491485 4.471412 7.114612 4.918474 8.624423 5.576192 4.795507 9.442143 6.054778 5.337328 3.138987 5.934987 1.079103 6.932609 6.986769 4.767048 5.201543 6.758861 7.067103 9.115176 8.871648 3.771671 4.684353 9.400908 9.267346 10.497710 6.794013 5.626332 4.167702 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349301 0.2087562 0.1636474 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= 558 RedAO= T EigKep= 2.14D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.19D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90158789591 -1703.90158790 1 1.698386940317e+03 -7.751589660929e+03 2.478234826012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0082 247.56 0.0027 0.000 81 83 -0.24296 81 84 -0.31965 82 83 0.47214 82 84 -0.32498 -1703.71754128 2 Singlet-A 5.5430 223.68 0.0870 0.000 81 83 0.27909 81 84 -0.17321 82 83 0.36976 82 84 0.48876 3 Singlet-A 5.6375 219.93 0.0012 0.000 82 85 0.28285 82 86 0.62013 82 87 0.11712 4 Singlet-A 5.8118 213.33 0.0145 0.000 80 83 0.63576 80 84 0.12577 81 83 -0.23644 5 Singlet-A 5.8783 210.92 0.0083 0.000 80 83 -0.10633 82 85 0.62164 82 86 -0.28482 6 Singlet-A 5.8965 210.27 0.0066 0.000 80 83 -0.11310 80 84 0.62499 81 84 -0.22564 82 83 -0.10077 82 85 -0.10793 7 Singlet-A 5.9433 208.61 0.0007 0.000 80 86 0.11957 81 85 0.26308 81 86 0.61562 81 87 0.10519 8 Singlet-A 6.0553 204.75 0.0181 0.000 77 83 -0.10069 78 83 -0.40253 79 83 0.52366 81 83 -0.12453 9 Singlet-A 6.0760 204.06 0.0155 0.000 78 84 0.16935 78 85 0.45867 78 86 -0.15087 79 85 0.38623 79 86 -0.12759 81 85 0.12031 10 Singlet-A 6.1199 202.59 0.0203 0.000 78 84 -0.35084 79 84 0.48598 81 84 -0.26773 82 83 -0.12937 PT43411S Tue Jul 13 05:55:19 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazoleCONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9015879 RMSD=3.787e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.3526051718 0.546378843 -2.3452297742 0 -3.3797874958 3.4685974724 0.1731394511 0 1.2348865621 -1.0315475047 1.9751838462 0 -0.4184462049 -2.3912117718 -0.094989077 0 -0.8598494064 -2.7915583542 1.1278376768 0 -2.5441087327 -2.8559834634 -0.375730603 0 1.1638628814 -0.6127569286 0.6140699991 0 2.5206080145 0.0525775579 0.3088343598 0 0.9352907101 -1.8805294577 -0.2522363701 0 3.7322601738 -0.8840100846 0.3957537108 0 0.0226048022 0.4163314218 0.4296510761 0 5.0728237041 -0.1361137538 0.3461541934 0 -0.3960854072 0.9666533769 -0.7912331524 0 -0.6526338666 0.8729806316 1.5687093637 0 5.3290145161 0.6050045508 -0.9711059563 0 -1.4312652153 1.8942324953 -0.8811217812 0 -1.6858209031 1.8005467579 1.5147844571 0 -1.4434842372 -2.4253073949 -0.9703999348 0 -2.0728875556 2.3026683305 0.2797681057 0 -2.1379210841 -3.0607862297 0.9033640045 0 2.6313062601 0.8555787165 1.0452593972 0 2.4735779129 0.5256822813 -0.6722421632 0 1.6331175161 -2.6479563869 0.0813821851 0 1.097000766 -1.690601872 -1.3087556547 0 3.6678293406 -1.4538974935 1.3263533795 0 3.7073085756 -1.6092747997 -0.4274540022 0 5.880007131 -0.8573307872 0.514675692 0 5.1177860167 0.5728512802 1.1817382277 0 0.5308566583 -1.6849811222 2.1300460317 0 -0.341656222 0.4855047352 2.5285577802 0 5.2677757991 -0.0799666316 -1.8235697407 0 4.6029931927 1.4056058959 -1.1365871699 0 6.3235535505 1.0590122266 -0.9807587662 0 -1.7275351548 2.28928738 -1.8426910452 0 -2.1831352312 2.1266802249 2.4187661045 0 -1.3391120606 -2.1300145409 -2.0028508912 0 -2.7891466994 -3.4186950805 1.6858404298 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF7/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point hexaconazole CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1871.1125891597 37 37 37 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 -0.0462824545 0.000000 5.367709 0.000000 4.683401 6.692823 0.000000 3.779887 6.571058 2.977887 0.000000 4.967300 6.815503 2.864184 1.360301 0.000000 4.883231 6.403120 4.810007 2.193917 2.258672 0.000000 3.280120 6.123449 1.425854 2.483821 3.017705 4.445315 0.000000 3.462388 6.819257 2.367515 3.843595 4.493035 5.880452 1.541621 0.000000 3.257304 6.885783 2.402484 1.455379 2.440718 3.615658 1.552411 2.562213 0.000000 4.580510 8.341221 2.958588 4.443068 5.026147 6.623947 2.591892 1.533901 3.039076 0.000000 2.797459 4.578034 2.440216 2.889995 3.399522 4.236119 1.547741 2.527238 2.563891 3.931104 0.000000 5.476295 9.190784 4.264423 5.952657 6.546680 8.120127 3.947017 2.559453 4.529927 1.535877 5.081031 0.000000 1.775408 4.011511 3.782319 3.429361 4.245240 4.404452 2.627328 3.248505 3.188970 4.677299 1.403109 5.693743 0.000000 4.054145 4.015247 2.712044 3.671197 3.696776 4.611258 2.533459 3.511383 3.663218 4.867251 1.400689 5.940857 2.375694 0.000000 5.162974 9.238652 5.302906 6.540504 7.365069 8.620846 4.619980 3.135374 5.098967 2.575868 5.491421 1.532992 5.739330 6.504044 0.000000 2.672548 2.717872 4.881294 4.473124 5.130211 4.904936 3.905801 4.519402 4.499435 6.000920 2.452765 6.923271 1.392868 2.766025 6.882702 0.000000 4.541787 2.729822 4.094296 4.665667 4.681814 5.098429 3.841356 4.712086 4.852104 6.149364 2.451996 7.127105 2.770652 1.389519 7.537698 2.411212 0.000000 3.734570 6.308333 4.218139 1.348410 2.208477 1.323060 3.548823 4.846688 2.543838 5.570485 3.490626 7.031073 3.554510 4.236889 7.419537 4.320480 4.908433 0.000000 3.982233 1.754636 4.993275 4.991005 5.304887 5.221438 4.368983 5.115071 5.179895 6.623301 2.823441 7.550712 2.396590 2.392174 7.696421 1.387863 1.388241 4.930803 0.000000 5.455980 6.686427 4.079515 2.098007 1.325270 1.357577 4.120475 5.634571 3.488990 6.281326 4.120998 7.801220 4.703820 4.257145 8.526827 5.313752 4.920446 2.096918 5.399976 0.000000 4.096767 6.612239 2.525073 4.598131 5.049415 6.525322 2.120218 1.095165 3.470771 2.158733 2.716107 2.726391 3.542618 3.325442 3.377299 4.614567 4.444210 5.606337 4.980912 6.172810 0.000000 2.701452 6.605854 3.311825 4.147927 5.035485 6.058115 2.160092 1.090207 2.886622 2.170744 2.689497 2.869004 2.905784 3.862082 2.872130 4.142989 4.869185 4.913310 4.973364 6.050720 1.755996 0.000000 4.210930 7.908847 2.521478 2.075075 2.707503 4.207309 2.155457 2.851711 1.089591 2.759843 3.479210 4.267439 4.236098 4.453515 5.034793 5.563123 5.732292 3.259033 6.187287 3.881600 3.768315 3.368428 0.000000 2.575361 6.989634 3.352257 2.064137 3.313360 3.935267 2.205330 2.771629 1.085567 3.240453 2.935226 4.578463 3.091624 4.232373 4.826361 4.407498 5.282480 2.666147 5.340207 4.151578 3.791901 2.685522 1.770997 0.000000 5.335948 8.673509 2.553149 4.426784 4.725317 6.591746 2.735820 2.149635 3.184451 1.093133 4.193983 2.161331 5.182532 4.913197 3.503845 6.487194 6.268053 5.687200 6.939954 6.038853 2.546974 3.056036 2.667542 3.689036 0.000000 4.424787 8.739132 3.495613 4.212340 4.967460 6.374729 2.923514 2.170745 2.790764 1.097407 4.291241 2.152511 4.858558 5.399570 2.797949 6.235809 6.669709 5.243221 7.015278 6.168036 3.066296 2.477913 2.374877 2.756268 1.761119 0.000000 6.379783 10.226148 4.872431 6.511144 7.038670 8.703629 4.723528 3.486526 5.107378 2.151202 5.994882 1.095490 6.664957 6.839617 2.156285 7.935619 8.081230 7.635282 8.560918 8.324270 3.710746 3.863322 4.629272 5.186173 2.430729 2.484683 0.000000 5.928503 9.033901 4.275577 6.408242 6.859612 8.537403 4.166704 2.788903 5.056543 2.158680 5.152767 1.096747 5.869453 5.791163 2.163421 6.992247 6.921504 7.528009 7.450611 8.119489 2.506221 3.229753 4.871068 5.243329 2.496197 3.056243 1.752534 0.000000 5.003882 6.758846 0.972942 2.520063 2.040343 4.135889 1.961771 3.208587 2.424268 3.728044 2.750487 5.119641 4.052685 2.873833 6.154957 5.072260 4.176256 3.749516 5.109243 3.243449 3.470316 4.063744 2.517801 3.485098 3.246524 4.078772 5.648702 5.199713 0.000000 4.923364 4.865910 2.256802 3.894149 3.601345 4.944819 2.671709 3.647897 3.868013 4.798043 2.131403 5.870766 3.354919 1.080812 6.664716 3.846775 2.136317 4.682901 3.369911 4.294648 3.342998 4.262895 4.439254 4.640059 4.613302 5.433252 6.675929 5.623794 2.372994 0.000000 4.982303 9.558217 5.621408 6.376752 7.321976 8.415940 4.802921 3.480179 4.947883 2.815971 5.730195 2.179188 5.851535 6.889624 1.095276 7.047185 7.939361 7.160275 7.999145 8.435982 4.007043 3.082192 4.840884 4.500505 3.790716 2.592871 2.538999 3.079049 6.375386 7.122254 0.000000 4.501654 8.348419 5.192974 6.380878 7.251652 8.355903 4.355021 2.873370 5.003279 2.889392 4.940822 2.190014 5.030182 5.934976 1.093368 6.059397 6.836295 7.159847 6.883180 8.339663 2.991744 2.350381 5.170588 4.680612 3.888106 3.224070 3.078687 2.516570 6.066706 6.223297 1.766581 0.000000 6.146283 10.064413 6.245204 7.625168 8.418691 9.712296 5.653379 4.139850 6.181021 3.519222 6.488779 2.180218 6.722946 7.429777 1.093309 7.800303 8.421858 8.512783 8.581132 9.597875 4.216494 3.898966 6.072063 5.914796 4.323234 3.777650 2.470916 2.523216 7.124742 7.554418 1.766995 1.762027 0.000000 2.759938 2.860819 5.863451 5.164809 5.949110 5.412262 4.776790 5.261051 5.196880 6.699986 3.425565 7.544435 2.151205 3.846946 7.306939 1.080953 3.393118 4.803018 2.150414 6.027647 5.421741 4.704211 6.274745 4.909441 7.291381 6.836608 8.563474 7.678004 6.056219 4.927688 7.385669 6.430790 8.190026 0.000000 5.623432 2.876727 4.674831 5.463007 5.254203 5.724199 4.686560 5.556880 5.737296 6.938929 3.427413 7.878128 3.852701 2.153322 8.380878 3.392433 1.082066 5.723122 2.149055 5.404470 5.165372 5.813992 6.544028 6.263015 6.946056 7.533635 8.805915 7.566246 4.688056 2.469121 8.853405 7.694935 9.222822 4.288826 0.000000 3.184684 6.343796 4.863832 2.134429 3.235513 2.150946 3.926223 5.000504 2.880938 5.746708 3.775608 7.113817 3.456395 4.716490 7.280710 4.178676 5.286140 1.078910 5.039589 3.154444 5.828290 4.833203 3.666939 2.570894 6.050636 5.312194 7.750700 7.690164 4.558034 5.326305 6.919957 6.968475 8.362476 4.439229 6.195363 0.000000 6.468535 7.076151 4.687754 3.138040 2.104009 2.150991 4.964702 6.491485 4.471412 7.114612 4.918474 8.624423 5.576192 4.795507 9.442143 6.054778 5.337328 3.138987 5.934987 1.079103 6.932609 6.986769 4.767048 5.201543 6.758861 7.067103 9.115176 8.871648 3.771671 4.684353 9.400908 9.267346 10.497710 6.794013 5.626332 4.167702 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349301 0.2087562 0.1636474 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= 949 RedAO= T EigKep= 1.25D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.89D-07 NBFU= 945 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= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90626984747 -1703.96371291163 -0.057443064163 -1703.96343408667 0.000278824964 -1703.96413288841 -0.000698801737 -1703.96416071762 -0.000027829213 -1703.96416740660 -0.000006688981 -1703.96416870110 -0.000001294500 -1703.96416875467 -0.000000053572 -1703.96416877086 -0.000000016184 -1703.96416877190 -0.000000001038 -1703.96416877207 -0.000000000176 -1703.96416877204 0.000000000027 -1703.96416877 12 1.698118792043e+03 -7.751756357921e+03 2.478607090401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT41482.500S Tue Jul 13 06:43:05 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9641688 RMSD=8.079e-09 Dipole=0.8978813,-0.0357528,-0.1956521 Quadrupole=-2.5469412,-1.8224779,4.369419,-2.6260858,-4.5829943,1.1789022 PG=C01 [X(C14H17Cl2N3O1)] 0 0.3526051718 0.546378843 -2.3452297742 0 -3.3797874958 3.4685974724 0.1731394511 0 1.2348865621 -1.0315475047 1.9751838462 0 -0.4184462049 -2.3912117718 -0.094989077 0 -0.8598494064 -2.7915583542 1.1278376768 0 -2.5441087327 -2.8559834634 -0.375730603 0 1.1638628814 -0.6127569286 0.6140699991 0 2.5206080145 0.0525775579 0.3088343598 0 0.9352907101 -1.8805294577 -0.2522363701 0 3.7322601738 -0.8840100846 0.3957537108 0 0.0226048022 0.4163314218 0.4296510761 0 5.0728237041 -0.1361137538 0.3461541934 0 -0.3960854072 0.9666533769 -0.7912331524 0 -0.6526338666 0.8729806316 1.5687093637 0 5.3290145161 0.6050045508 -0.9711059563 0 -1.4312652153 1.8942324953 -0.8811217812 0 -1.6858209031 1.8005467579 1.5147844571 0 -1.4434842372 -2.4253073949 -0.9703999348 0 -2.0728875556 2.3026683305 0.2797681057 0 -2.1379210841 -3.0607862297 0.9033640045 0 2.6313062601 0.8555787165 1.0452593972 0 2.4735779129 0.5256822813 -0.6722421632 0 1.6331175161 -2.6479563869 0.0813821851 0 1.097000766 -1.690601872 -1.3087556547 0 3.6678293406 -1.4538974935 1.3263533795 0 3.7073085756 -1.6092747997 -0.4274540022 0 5.880007131 -0.8573307872 0.514675692 0 5.1177860167 0.5728512802 1.1817382277 0 0.5308566583 -1.6849811222 2.1300460317 0 -0.341656222 0.4855047352 2.5285577802 0 5.2677757991 -0.0799666316 -1.8235697407 0 4.6029931927 1.4056058959 -1.1365871699 0 6.3235535505 1.0590122266 -0.9807587662 0 -1.7275351548 2.28928738 -1.8426910452 0 -2.1831352312 2.1266802249 2.4187661045 0 -1.3391120606 -2.1300145409 -2.0028508912 0 -2.7891466994 -3.4186950805 1.6858404298