Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF10 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-2523551/Gau-129914.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523551/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF10/opt-b3ly #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 CONF10 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 1.7411 1.7235 1.4039 0.971 1.3374 1.4416 1.3371 1.313 1.3105 1.3444 1.5376 1.5455 1.537 1.5279 1.0908 1.0935 1.0919 1.0859 1.5268 1.0947 1.0934 1.3959 1.394 1.5217 1.0908 1.0936 1.3872 1.3831 1.0793 1.0923 1.0903 1.0891 1.3819 1.0806 1.382 1.0807 1.0792 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 37 108.8235 120.4733 109.3406 129.91 102.9766 102.815 106.867 108.0377 110.3123 108.5633 112.2509 110.6457 116.7543 109.0492 106.845 107.4949 110.2257 105.9676 111.63 109.1356 107.5343 108.3945 112.2828 107.7573 117.3344 106.7193 109.2492 108.2529 109.1755 105.4419 125.6587 118.659 115.6796 114.0191 110.495 107.4377 109.5904 109.1141 105.832 122.6824 114.728 122.5873 123.1031 118.6174 118.2741 111.3754 110.9896 111.6534 107.3507 108.0384 107.2255 119.3955 120.0937 120.5105 119.1258 120.2949 120.5791 110.3223 123.0242 126.6535 119.5409 120.3514 120.1074 114.5371 121.9152 123.5469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -159.2863 -42.633 78.4273 175.1336 0.5928 -59.16 60.6354 177.2626 114.1193 -126.0853 -9.4581 -0.9621 179.1013 -174.8257 5.2378 -0.0503 179.6423 0.8627 -179.2036 -0.5059 179.8072 -75.564 162.4144 48.296 168.1317 46.11 -68.0084 45.4985 -76.5232 169.3584 70.0873 -50.1439 -169.0659 -174.3655 65.4033 -53.5187 -50.7655 -170.9967 70.0813 -178.4237 2.2029 62.5164 -116.857 -58.9316 121.695 64.2693 -174.1693 -60.6306 -172.9011 -51.3398 62.1989 -57.8439 63.7174 177.2561 58.8079 -65.1409 179.8545 -61.9543 174.0968 59.0922 -176.2554 59.7958 -55.2088 -0.3586 -179.7834 179.0313 -0.3935 179.8054 0.6747 0.3703 -178.7604 54.2622 173.8115 -66.6127 178.6968 -61.7539 57.822 -65.8474 53.7019 173.2778 -179.3018 0.5191 0.1652 179.9861 -0.1167 -179.9961 179.0168 -0.8625 179.9076 0.113 0.0874 -179.7072 -179.9296 -0.1367 -0.0506 179.7423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1915.7223178205 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= 2.09D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.46D-07 NBFU= 555 Berny optimization. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00353 0.00411 0.00472 0.00537 0.00747 0.01022 0.01500 0.01654 0.01887 0.02173 0.02246 0.02265 0.02291 0.02318 0.02319 0.02328 0.02441 0.02626 0.02633 0.03208 0.03265 0.03467 0.03906 0.04287 0.04728 0.04790 0.04880 0.04953 0.05372 0.05554 0.05627 0.06216 0.07695 0.08153 0.08579 0.08956 0.09032 0.09446 0.12375 0.12590 0.12821 0.13071 0.15544 0.15721 0.16000 0.16000 0.16001 0.16003 0.16032 0.16061 0.17431 0.18352 0.19182 0.20515 0.21974 0.22188 0.22501 0.23748 0.24363 0.24859 0.24993 0.25075 0.26611 0.27573 0.27952 0.28325 0.29324 0.29887 0.30302 0.31681 0.32391 0.33621 0.34264 0.34393 0.34436 0.34467 0.34524 0.34566 0.34736 0.34788 0.34875 0.35471 0.35622 0.35901 0.35916 0.36111 0.36139 0.36459 0.36714 0.40812 0.42696 0.44220 0.45042 0.46396 0.47868 0.48569 0.49448 0.50458 0.53402 0.53711 0.56800 0.59755 0.62495 0.68334 -4.80203900e-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 3.35050 3.31520 2.69643 1.83935 2.57098 2.74944 2.54867 2.50455 2.49954 2.56528 2.92079 2.93596 2.92208 2.90431 2.06220 2.06600 2.06239 2.05281 2.90347 2.07279 2.06984 2.65059 2.64607 2.89379 2.06441 2.07140 2.63218 2.62561 2.04176 2.07057 2.06665 2.06315 2.62281 2.04270 2.62322 2.04471 2.03928 2.03922 1.89352 2.10386 1.90565 2.26584 1.79344 1.79636 1.85242 1.87738 1.92578 1.90140 1.97290 1.93007 2.02797 1.90194 1.84979 1.88476 1.92685 1.86628 1.94930 1.90029 1.87316 1.88393 1.95155 1.90487 2.03639 1.86886 1.89970 1.89650 1.90460 1.84867 2.18962 2.07194 2.02163 1.99014 1.91386 1.88001 1.90482 1.91022 1.86029 2.14168 2.00103 2.14046 2.14718 2.05891 2.07703 1.94112 1.93587 1.93719 1.87843 1.89237 1.87641 2.07771 2.09952 2.10595 2.07495 2.10659 2.10165 1.92777 2.14249 2.21293 2.08199 2.09678 2.10442 2.00138 2.12522 2.15657 -2.75258 -0.71944 1.38731 3.03361 0.01350 -1.06105 1.01764 3.07736 1.93096 -2.27354 -0.21382 -0.01905 3.12277 -3.02432 0.11750 -0.00405 3.13191 0.01540 -3.12643 -0.00694 3.14040 -1.33493 2.81522 0.81228 2.93134 0.79831 -1.20463 0.77830 -1.35473 2.92552 1.20636 -0.88200 -2.97738 -3.07605 1.11877 -0.97660 -0.89768 -2.98604 1.20177 -3.13023 0.00937 1.08182 -2.06177 -1.05530 2.08429 1.07659 -3.07843 -1.08729 -3.06454 -0.93637 1.05477 -1.02986 1.09831 3.08945 1.04138 -1.10032 -3.11819 -1.07226 3.06922 1.05135 -3.08044 1.06105 -0.95682 -0.01678 3.13195 3.12676 -0.00769 -3.13258 0.02127 0.00721 -3.12213 0.95080 3.04074 -1.15765 3.09743 -1.09582 0.98898 -1.15604 0.93390 3.01869 -3.13267 0.00778 0.00231 -3.14042 -0.00131 3.14107 3.12790 -0.01290 -3.14000 0.00409 0.00274 -3.13636 3.13953 -0.00457 -0.00284 3.13624 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 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-0.00006 -0.00022 -0.00022 -0.00026 -0.00019 -0.00019 -0.00023 -0.00022 -0.00021 -0.00025 0.00016 0.00013 0.00003 0.00000 -0.00014 -0.00016 -0.00002 -0.00004 0.00021 0.00023 0.00023 0.00019 0.00020 0.00021 0.00027 0.00028 0.00029 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 3.35047 3.31520 2.69633 1.83934 2.57094 2.74952 2.54871 2.50457 2.49950 2.56526 2.92077 2.93599 2.92218 2.90433 2.06220 2.06600 2.06236 2.05279 2.90351 2.07278 2.06984 2.65059 2.64605 2.89379 2.06439 2.07139 2.63220 2.62562 2.04176 2.07056 2.06664 2.06315 2.62281 2.04271 2.62322 2.04471 2.03928 2.03922 1.89347 2.10396 1.90564 2.26576 1.79344 1.79635 1.85249 1.87735 1.92580 1.90144 1.97273 1.93014 2.02801 1.90186 1.84985 1.88471 1.92684 1.86634 1.94931 1.90028 1.87313 1.88387 1.95153 1.90498 2.03647 1.86881 1.89968 1.89648 1.90458 1.84871 2.18964 2.07189 2.02166 1.99015 1.91384 1.87996 1.90482 1.91021 1.86036 2.14171 2.00106 2.14040 2.14720 2.05890 2.07702 1.94111 1.93587 1.93720 1.87845 1.89236 1.87641 2.07776 2.09951 2.10591 2.07492 2.10662 2.10164 1.92778 2.14242 2.21298 2.08198 2.09680 2.10440 2.00138 2.12521 2.15658 -2.75289 -0.71970 1.38714 3.03365 0.01356 -1.06090 1.01772 3.07755 1.93110 -2.27347 -0.21364 -0.01924 3.12273 -3.02451 0.11746 -0.00395 3.13183 0.01564 -3.12636 -0.00715 3.14037 -1.33450 2.81576 0.81277 2.93176 0.79883 -1.20415 0.77872 -1.35422 2.92599 1.20642 -0.88190 -2.97736 -3.07591 1.11896 -0.97650 -0.89767 -2.98599 1.20173 -3.13003 0.00970 1.08201 -2.06144 -1.05509 2.08464 1.07664 -3.07839 -1.08725 -3.06461 -0.93645 1.05469 -1.02990 1.09826 3.08940 1.04115 -1.10054 -3.11845 -1.07246 3.06904 1.05112 -3.08066 1.06084 -0.95707 -0.01661 3.13209 3.12679 -0.00769 -3.13272 0.02111 0.00718 -3.12217 0.95102 3.04096 -1.15742 3.09762 -1.09562 0.98919 -1.15577 0.93418 3.01899 -3.13268 0.00779 0.00233 -3.14039 -0.00130 3.14108 3.12794 -0.01287 -3.14000 0.00406 0.00273 -3.13641 3.13951 -0.00456 -0.00286 3.13625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001546 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.398722e-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 1.773 1.7543 1.4269 0.9733 1.3605 1.4549 1.3487 1.3254 1.3227 1.3575 1.5456 1.5536 1.5463 1.5369 1.0913 1.0933 1.0914 1.0863 1.5365 1.0969 1.0953 1.4026 1.4002 1.5313 1.0924 1.0961 1.3929 1.3894 1.0805 1.0957 1.0936 1.0918 1.3879 1.081 1.3881 1.082 1.0791 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 37 108.4905 120.5425 109.1859 129.8228 102.7566 102.924 106.136 107.5659 110.3388 108.9425 113.0388 110.5849 116.1939 108.9734 105.9853 107.989 110.4006 106.9302 111.6869 108.8783 107.3244 107.941 111.8155 109.1411 116.6765 107.0777 108.8449 108.6612 109.1254 105.9212 125.4559 118.7132 115.8308 114.0268 109.6564 107.7164 109.1381 109.4478 106.5866 122.709 114.6507 122.6392 123.0241 117.9669 119.0053 111.2181 110.9173 110.993 107.6262 108.4248 107.5102 119.0441 120.2938 120.6621 118.8858 120.6985 120.4157 110.4529 122.7558 126.7914 119.2891 120.1367 120.5741 114.6703 121.7663 123.5625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -157.711 -41.2207 79.4869 173.8129 0.7737 -60.7936 58.3065 176.3195 110.6358 -130.2641 -12.2511 -1.0913 178.9214 -173.2807 6.732 -0.2318 179.4454 0.8824 -179.131 -0.3975 179.9318 -76.4859 161.3001 46.5404 167.9536 45.7397 -69.0201 44.5935 -77.6205 167.6198 69.1193 -50.5351 -170.591 -176.2449 64.1008 -55.9552 -51.4332 -171.0876 68.8564 -179.3487 0.5368 61.9836 -118.1309 -60.4645 119.421 61.684 -176.3808 -62.2969 -175.585 -53.6498 60.4341 -59.0064 62.9287 177.0127 59.6665 -63.0438 -178.6592 -61.4362 175.8536 60.2382 -176.4963 60.7935 -54.8219 -0.9613 179.4476 179.1503 -0.4409 -179.4836 1.2187 0.4128 -178.8849 54.4769 174.2213 -66.3286 177.4697 -62.7859 56.6643 -66.2361 53.5083 172.9584 -179.489 0.4457 0.1324 -179.9328 -0.0752 179.9698 179.2157 -0.7394 -179.9086 0.2341 0.1569 -179.7004 179.882 -0.2619 -0.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0487683476 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.620060 9.086410 4.145318 6.771975 6.919046 8.802913 4.480586 3.446401 5.610945 2.804842 5.372841 2.181747 6.266849 5.741622 1.095696 7.301725 6.847256 7.977732 7.549335 8.173305 4.205524 3.010322 5.402836 6.078357 2.609934 3.791518 3.072567 2.553010 5.041684 5.394654 0.000000 7.278767 8.741185 3.929565 6.856162 6.687375 8.666502 4.703928 4.192940 5.982170 3.514897 5.391522 2.176412 6.499210 5.323747 1.093624 7.374712 6.344694 8.071108 7.297280 7.853950 5.176359 3.897605 5.850590 6.672359 3.783667 4.317757 2.518425 2.466808 4.687480 4.716457 1.766991 0.000000 6.213335 8.508427 2.657589 5.421441 5.354234 7.386969 3.405095 2.918753 4.452856 2.890026 4.480510 2.175967 5.635590 4.741236 1.091774 6.737774 5.995965 6.700954 6.881088 6.615853 3.914516 2.361849 4.173435 5.165088 3.273307 3.877879 2.479737 3.070958 3.441451 4.201912 1.774456 1.762518 0.000000 2.762194 2.861107 5.865710 5.261651 6.099006 5.594756 4.771574 5.272013 5.201536 5.315266 3.425239 6.197459 2.151187 3.846304 7.579191 1.080952 3.393079 4.920962 2.150587 6.222234 5.022523 6.337617 6.268889 4.851716 5.975678 4.396224 5.854290 6.448406 6.091813 4.926663 8.082829 8.286091 7.644396 0.000000 5.621062 2.876651 4.681595 5.343842 5.174830 5.504202 4.689178 5.695038 5.668129 5.474030 3.427116 5.235693 3.852338 2.153187 6.411222 3.392399 1.082014 5.521232 2.149079 5.257527 6.259282 6.485011 6.513485 6.152670 6.506025 4.928455 4.283478 5.469507 4.663675 2.465777 7.344696 6.600482 6.456286 4.288982 0.000000 3.461901 6.219816 4.830384 2.135059 3.235649 2.150300 3.918980 4.998866 2.874455 6.167680 3.740460 7.059268 3.517182 4.562504 7.781745 4.184799 5.108040 1.079140 4.930854 3.154165 4.742902 5.531690 3.667480 2.551801 6.901988 5.979797 6.651912 7.901534 4.507375 5.137228 8.328101 8.598767 7.219651 4.510678 5.969199 0.000000 6.718819 7.154990 4.651799 3.138503 2.104023 2.151035 4.978320 6.488428 4.474273 7.467196 4.974923 7.525296 5.738590 4.729506 7.881217 6.221111 5.289820 3.138650 6.007886 1.079111 6.931470 6.688319 4.784500 5.195993 8.455844 7.542958 6.709655 8.426685 3.725911 4.503667 8.766881 8.261028 7.132854 7.018219 5.496470 4.167380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993005 0.2481660 0.1881340 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= 575 575 575 575 575 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 1900.6627859943 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 -0.0487839590 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1898.6744255604 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 -0.0484222515 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1903.8774090723 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 -0.0488340750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.9778785777 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 -0.0489703569 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1901.3032670253 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 -0.0488170444 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1905.7692548841 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 -0.0491149054 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1901.9454246638 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 -0.0488133955 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1903.3484554206 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 -0.0489188755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1903.7571596355 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 -0.0489489024 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.1914545480 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 -0.0489894047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.1513832726 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 -0.0489850622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.3461776757 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 -0.0490083506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.3162527196 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 -0.0490055598 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= 2.24D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.04D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32016722784 -1703.50435187762 -0.184184649778 -1703.85862979135 -0.354277913738 -1703.88129754554 -0.022667754182 -1703.89752822998 -0.016230684448 -1703.89844612605 -0.000917896066 -1703.89856632365 -0.000120197599 -1703.89858000416 -0.000013680513 -1703.89858089813 -0.000000893972 -1703.89858102650 -0.000000128362 -1703.89858103149 -0.000000004992 -1703.89858103281 -0.000000001319 -1703.89858103302 -0.000000000215 -1703.89858103300 0.000000000027 -1703.89858103313 -0.000000000138 -1703.89858103310 0.000000000037 -1703.89858103 16 1.698970151791e+03 -7.841334064534e+03 2.522791782237e+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. 5.42737282e-01 -1.33082626e-01 4.84875724e-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 0.002356205 -0.004093499 -0.013632518 -0.009568058 0.010929653 0.000633969 0.006849917 -0.002233899 0.011642965 0.007498075 0.000606174 -0.009709359 0.011450634 -0.001861497 0.015849288 -0.015474743 -0.000975826 -0.000228498 -0.001023869 0.001908670 -0.009245593 0.003560320 -0.002557987 -0.003791810 0.005256251 -0.003665031 -0.006255506 0.000367878 0.002674085 -0.002588657 -0.000043976 0.000270788 0.001506906 -0.000770437 0.003082832 0.002204165 -0.001206263 0.001813252 0.004220333 0.001563470 -0.000854507 0.004859109 0.002240495 -0.002259859 0.002023171 -0.002265521 0.002013180 -0.004254306 -0.000264898 0.001105758 0.005375020 -0.002865534 0.002433930 -0.017000303 0.004145775 -0.004888858 -0.000444507 -0.009430840 -0.003457098 0.014762416 -0.000899263 0.000039264 -0.000297595 -0.000483057 -0.000493696 0.001453342 0.000562445 0.000413693 0.001686242 -0.000620080 0.001064463 0.000141761 0.001469959 0.000210762 -0.000982740 -0.001441976 0.000601048 -0.000238986 -0.001878466 -0.001584107 0.000349924 0.000858161 0.001913682 -0.000047289 -0.001443983 -0.001086752 0.000750080 0.000962996 -0.001128754 0.000038309 0.001622326 0.000138435 -0.001800038 0.000777665 0.000677016 0.002098313 -0.001492726 -0.001725333 0.000008832 -0.000238748 0.000158600 -0.000366596 -0.000555195 0.000799328 0.000737977 0.000529357 0.000150115 -0.000097254 -0.000104297 -0.000138027 0.000639437 0.017000303 0.004701271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90182899211 -1703.90183035793 -0.000001365814 -1703.90183034937 0.000000008554 -1703.90183037814 -0.000000028771 -1703.90183037835 -0.000000000208 -1703.90183037881 -0.000000000459 -1703.90183037876 0.000000000050 -1703.90183037871 0.000000000055 -1703.90183037869 0.000000000017 -1703.90183038 9 1.698391891987e+03 -7.818064282290e+03 2.511503312765e+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) PT139122.700S Tue Jul 13 05:50:27 2021 5.24711358e-01 -1.27176873e-01 4.84107870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9018304 5.016E-9 1.013E-5 -6.6164896,-0.4783483,7.094838,-1.9938798,-2.3598879,3.1717524 C01 [X(C14H17Cl2N3O1)] 0.5529712 -0.1657255 -0.4388784 0.000002856 -0.000005203 0.000000612 -0.000005542 0.000004994 -0.000004186 -0.000006011 -0.000003394 -0.000020811 -0.000002756 -0.000026234 0.000031465 -0.000003635 0.000006989 -0.000008276 0.000018658 -0.000021785 -0.000009141 0.000018168 -0.000024713 0.000027989 -0.000011611 0.000000050 0.000004897 0.000023588 -0.000015203 -0.000025621 0.000001043 0.000002486 -0.000004352 -0.000010752 0.000019760 -0.000005752 -0.000003578 0.000013547 0.000011247 0.000009797 -0.000010722 -0.000004843 0.000007402 -0.000005185 -0.000008511 0.000004299 -0.000000726 0.000003219 -0.000002670 0.000003115 -0.000001574 -0.000006564 0.000008979 0.000006717 -0.000028885 0.000019633 0.000028341 0.000005132 -0.000004381 -0.000000846 -0.000005828 0.000018401 -0.000013654 -0.000004925 0.000003477 -0.000001501 0.000002390 0.000002204 0.000000165 -0.000000846 0.000007571 0.000008747 -0.000002437 0.000002924 0.000007787 -0.000000137 -0.000003617 0.000001794 -0.000001992 -0.000002189 0.000000202 0.000004049 -0.000000642 -0.000005269 0.000002304 -0.000002617 -0.000007035 0.000000808 0.000007335 -0.000007810 -0.000001801 0.000000253 -0.000000005 -0.000003209 0.000002146 0.000001718 -0.000002447 0.000000597 -0.000000627 0.000000152 0.000001385 -0.000000554 -0.000001629 -0.000001015 0.000000050 -0.000001105 0.000002433 -0.000005132 0.000006677 -0.000000778 -0.000001160 0.000001037 0.000000125 0.000001713 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-COPERNICIO PAULAPLA Optimization hexaconazole CONF10 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 CONF10 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/CONF10/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 1.773 1.7543 1.4269 0.9733 1.3605 1.4549 1.3487 1.3254 1.3227 1.3575 1.5456 1.5536 1.5463 1.5369 1.0913 1.0933 1.0914 1.0863 1.5365 1.0969 1.0953 1.4026 1.4002 1.5313 1.0924 1.0961 1.3929 1.3894 1.0805 1.0957 1.0936 1.0918 1.3879 1.081 1.3881 1.082 1.0791 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 37 108.4905 120.5425 109.1859 129.8228 102.7566 102.924 106.136 107.5659 110.3388 108.9425 113.0388 110.5849 116.1939 108.9734 105.9853 107.989 110.4006 106.9302 111.6869 108.8783 107.3244 107.941 111.8155 109.1411 116.6765 107.0777 108.8449 108.6612 109.1254 105.9212 125.4559 118.7132 115.8308 114.0268 109.6564 107.7164 109.1381 109.4478 106.5866 122.709 114.6507 122.6392 123.0241 117.9669 119.0053 111.2181 110.9173 110.993 107.6262 108.4248 107.5102 119.0441 120.2938 120.6621 118.8858 120.6985 120.4157 110.4529 122.7558 126.7914 119.2891 120.1367 120.5741 114.6703 121.7663 123.5625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -157.711 -41.2207 79.4869 173.8129 0.7737 -60.7936 58.3065 176.3195 110.6358 -130.2641 -12.2511 -1.0913 178.9214 -173.2807 6.732 -0.2318 179.4454 0.8824 -179.131 -0.3975 179.9318 -76.4859 161.3001 46.5404 167.9536 45.7397 -69.0201 44.5935 -77.6205 167.6198 69.1193 -50.5351 -170.591 -176.2449 64.1008 -55.9552 -51.4332 -171.0876 68.8564 -179.3487 0.5368 61.9836 -118.1309 -60.4645 119.421 61.684 -176.3808 -62.2969 -175.585 -53.6498 60.4341 -59.0064 62.9287 177.0127 59.6665 -63.0438 -178.6592 -61.4362 175.8536 60.2382 -176.4963 60.7935 -54.8219 -0.9613 179.4476 179.1503 -0.4409 -179.4836 1.2187 0.4128 -178.8849 54.4769 174.2213 -66.3286 177.4697 -62.7859 56.6643 -66.2361 53.5083 172.9584 -179.489 0.4457 0.1324 -179.9328 -0.0752 179.9698 179.2157 -0.7394 -179.9086 0.2341 0.1569 -179.7004 179.882 -0.2619 -0.1628 179.6932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00250 0.00320 0.00435 0.00530 0.00698 0.00896 0.01107 0.01350 0.01732 0.01789 0.01833 0.02143 0.02327 0.02387 0.02527 0.02650 0.02990 0.03383 0.03674 0.03730 0.03776 0.03898 0.03916 0.04049 0.04369 0.04403 0.04587 0.04763 0.05275 0.05758 0.05941 0.07223 0.07234 0.07454 0.07705 0.07802 0.08018 0.08234 0.10588 0.10889 0.11366 0.11598 0.11632 0.11779 0.12082 0.12273 0.12776 0.13226 0.14165 0.14916 0.16073 0.16088 0.17419 0.18080 0.18210 0.19318 0.19880 0.20478 0.20960 0.22016 0.22180 0.23047 0.24100 0.24451 0.24890 0.25528 0.26075 0.26267 0.26767 0.28304 0.29412 0.30324 0.30755 0.32184 0.32299 0.32760 0.33136 0.33223 0.33346 0.33899 0.34011 0.34156 0.34235 0.35131 0.35341 0.36158 0.36458 0.36714 0.36856 0.37084 0.37462 0.39647 0.40222 0.41273 0.41749 0.43728 0.45905 0.46491 0.47572 0.48833 0.50550 0.51562 0.59908 0.63285 Angle between quadratic step and forces= 76.21 degrees. 1 2 0.00066241 0.00000024 0.00000012 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 3.35050 3.31520 2.69643 1.83935 2.57098 2.74944 2.54867 2.50455 2.49954 2.56528 2.92079 2.93596 2.92208 2.90431 2.06220 2.06600 2.06239 2.05281 2.90347 2.07279 2.06984 2.65059 2.64607 2.89379 2.06441 2.07140 2.63218 2.62561 2.04176 2.07057 2.06665 2.06315 2.62281 2.04270 2.62322 2.04471 2.03928 2.03922 1.89352 2.10386 1.90565 2.26584 1.79344 1.79636 1.85242 1.87738 1.92578 1.90140 1.97290 1.93007 2.02797 1.90194 1.84979 1.88476 1.92685 1.86628 1.94930 1.90029 1.87316 1.88393 1.95155 1.90487 2.03639 1.86886 1.89970 1.89650 1.90460 1.84867 2.18962 2.07194 2.02163 1.99014 1.91386 1.88001 1.90482 1.91022 1.86029 2.14168 2.00103 2.14046 2.14718 2.05891 2.07703 1.94112 1.93587 1.93719 1.87843 1.89237 1.87641 2.07771 2.09952 2.10595 2.07495 2.10659 2.10165 1.92777 2.14249 2.21293 2.08199 2.09678 2.10442 2.00138 2.12522 2.15657 -2.75258 -0.71944 1.38731 3.03361 0.01350 -1.06105 1.01764 3.07736 1.93096 -2.27354 -0.21382 -0.01905 3.12277 -3.02432 0.11750 -0.00405 3.13191 0.01540 -3.12643 -0.00694 3.14040 -1.33493 2.81522 0.81228 2.93134 0.79831 -1.20463 0.77830 -1.35473 2.92552 1.20636 -0.88200 -2.97738 -3.07605 1.11877 -0.97660 -0.89768 -2.98604 1.20177 -3.13023 0.00937 1.08182 -2.06177 -1.05530 2.08429 1.07659 -3.07843 -1.08729 -3.06454 -0.93637 1.05477 -1.02986 1.09831 3.08945 1.04138 -1.10032 -3.11819 -1.07226 3.06922 1.05135 -3.08044 1.06105 -0.95682 -0.01678 3.13195 3.12676 -0.00769 -3.13258 0.02127 0.00721 -3.12213 0.95080 3.04074 -1.15765 3.09743 -1.09582 0.98898 -1.15604 0.93390 3.01869 -3.13267 0.00778 0.00231 -3.14042 -0.00131 3.14107 3.12790 -0.01290 -3.14000 0.00409 0.00274 -3.13636 3.13953 -0.00457 -0.00284 3.13624 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -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 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 -0.00001 -0.00005 0.00008 0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00001 0.00010 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00007 0.00007 -0.00001 -0.00008 -0.00000 -0.00000 0.00009 -0.00008 0.00005 0.00005 -0.00025 0.00015 0.00005 -0.00009 0.00011 -0.00007 -0.00003 0.00003 -0.00006 0.00000 -0.00002 -0.00009 0.00006 0.00011 0.00011 -0.00007 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00000 -0.00000 -0.00005 -0.00000 -0.00001 0.00007 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00007 0.00007 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00057 -0.00051 -0.00034 -0.00007 0.00010 0.00027 0.00013 0.00024 0.00008 -0.00006 0.00005 -0.00019 -0.00004 -0.00002 0.00013 0.00002 -0.00008 0.00019 0.00003 -0.00013 -0.00003 0.00064 0.00077 0.00073 0.00067 0.00080 0.00075 0.00061 0.00074 0.00070 0.00027 0.00036 0.00024 0.00036 0.00044 0.00033 0.00017 0.00026 0.00015 0.00029 0.00057 0.00031 0.00059 0.00032 0.00059 0.00007 0.00004 0.00003 -0.00007 -0.00009 -0.00010 -0.00010 -0.00012 -0.00013 -0.00032 -0.00032 -0.00037 -0.00028 -0.00028 -0.00033 -0.00029 -0.00029 -0.00034 0.00030 0.00029 0.00003 0.00002 -0.00029 -0.00031 -0.00004 -0.00006 0.00029 0.00031 0.00030 0.00029 0.00030 0.00030 0.00037 0.00038 0.00037 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00006 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-0.00006 0.00005 -0.00019 -0.00004 -0.00002 0.00013 0.00002 -0.00008 0.00019 0.00003 -0.00013 -0.00003 0.00064 0.00077 0.00073 0.00067 0.00080 0.00075 0.00061 0.00074 0.00070 0.00027 0.00036 0.00024 0.00036 0.00044 0.00033 0.00017 0.00026 0.00015 0.00029 0.00057 0.00031 0.00059 0.00032 0.00059 0.00007 0.00004 0.00003 -0.00007 -0.00009 -0.00010 -0.00010 -0.00012 -0.00013 -0.00032 -0.00032 -0.00037 -0.00028 -0.00028 -0.00033 -0.00029 -0.00029 -0.00034 0.00030 0.00029 0.00003 0.00002 -0.00029 -0.00031 -0.00004 -0.00006 0.00029 0.00031 0.00030 0.00029 0.00030 0.00030 0.00037 0.00038 0.00037 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00000 0.00002 -0.00001 0.00002 3.35050 3.31524 2.69631 1.83934 2.57093 2.74952 2.54870 2.50455 2.49949 2.56525 2.92072 2.93598 2.92217 2.90434 2.06221 2.06601 2.06236 2.05278 2.90350 2.07278 2.06984 2.65058 2.64606 2.89380 2.06439 2.07139 2.63220 2.62563 2.04176 2.07056 2.06664 2.06315 2.62281 2.04270 2.62322 2.04470 2.03928 2.03922 1.89345 2.10393 1.90564 2.26576 1.79344 1.79636 1.85252 1.87730 1.92582 1.90145 1.97265 1.93022 2.02802 1.90186 1.84990 1.88469 1.92683 1.86631 1.94925 1.90029 1.87314 1.88383 1.95161 1.90498 2.03649 1.86879 1.89968 1.89647 1.90457 1.84870 2.18964 2.07189 2.02165 1.99014 1.91386 1.87995 1.90482 1.91022 1.86036 2.14170 2.00103 2.14043 2.14719 2.05891 2.07702 1.94111 1.93587 1.93718 1.87845 1.89237 1.87641 2.07773 2.09954 2.10592 2.07492 2.10662 2.10165 1.92777 2.14242 2.21299 2.08197 2.09678 2.10443 2.00138 2.12521 2.15658 -2.75314 -0.71994 1.38697 3.03354 0.01360 -1.06078 1.01777 3.07760 1.93104 -2.27360 -0.21377 -0.01924 3.12273 -3.02434 0.11762 -0.00402 3.13184 0.01559 -3.12639 -0.00707 3.14037 -1.33429 2.81599 0.81301 2.93201 0.79910 -1.20388 0.77891 -1.35399 2.92621 1.20663 -0.88165 -2.97713 -3.07570 1.11921 -0.97627 -0.89751 -2.98578 1.20192 -3.12993 0.00994 1.08213 -2.06119 -1.05499 2.08488 1.07665 -3.07838 -1.08725 -3.06461 -0.93646 1.05467 -1.02995 1.09819 3.08933 1.04105 -1.10064 -3.11856 -1.07255 3.06894 1.05102 -3.08073 1.06076 -0.95716 -0.01647 3.13224 3.12680 -0.00768 -3.13287 0.02096 0.00717 -3.12219 0.95109 3.04104 -1.15735 3.09772 -1.09552 0.98928 -1.15567 0.93428 3.01907 -3.13267 0.00780 0.00233 -3.14039 -0.00129 3.14109 3.12794 -0.01286 -3.14002 0.00404 0.00271 -3.13642 3.13953 -0.00455 -0.00285 3.13626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.002474 0.000662 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.039256e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.3162527196 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 -0.0490055598 0.000000 5.368450 0.000000 4.674507 6.698719 0.000000 3.967611 6.552921 2.954229 0.000000 5.156245 6.863345 2.840415 1.360502 0.000000 5.167942 6.373152 4.767803 2.194366 2.258591 0.000000 3.266038 6.122027 1.426889 2.490240 3.034321 4.447508 0.000000 3.365237 6.907512 2.377141 3.825334 4.477595 5.879679 1.545617 0.000000 3.317212 6.845491 2.405814 1.454940 2.445330 3.613508 1.553644 2.522257 0.000000 3.958572 6.653112 3.124826 5.084092 5.600756 6.976220 2.616881 1.536893 3.933069 0.000000 2.792598 4.577699 2.441476 2.902779 3.450559 4.249343 1.546298 2.578882 2.548369 3.022585 0.000000 5.270825 6.933476 3.058796 5.661530 5.826503 7.458378 3.234798 2.615914 4.706297 1.536453 3.604321 0.000000 1.773006 4.011333 3.782659 3.519193 4.371054 4.539870 2.621956 3.254518 3.198176 3.592947 1.402633 4.502439 0.000000 4.049679 4.014673 2.717203 3.585114 3.650009 4.476024 2.536165 3.626660 3.609018 3.721597 1.400240 3.765189 2.374775 0.000000 6.335348 8.352568 3.316833 6.125853 6.136429 8.053891 3.868254 3.166109 5.116058 2.573248 4.680498 1.531326 5.722139 4.867366 0.000000 2.672782 2.717793 4.884148 4.533780 5.245630 5.014842 3.901867 4.554625 4.490834 4.611351 2.452547 5.352493 1.392892 2.765388 6.709885 0.000000 4.539403 2.729460 4.100397 4.585477 4.651937 4.956981 3.842886 4.830198 4.795510 4.712669 2.451878 4.738095 2.770338 1.389411 5.984252 2.411079 0.000000 3.997872 6.240792 4.182030 1.348696 2.208160 1.322697 3.546749 4.840907 2.539522 6.023514 3.481480 6.710372 3.652990 4.098525 7.335930 4.377252 4.761270 0.000000 3.981737 1.754330 4.998518 4.977443 5.353380 5.199807 4.367839 5.198676 5.143320 5.083188 2.823400 5.444317 2.396583 2.391820 6.813694 1.387931 1.388148 4.872565 0.000000 5.702695 6.726006 4.043077 2.098529 1.325351 1.357485 4.131454 5.629313 3.490833 6.691190 4.164728 6.926141 4.852830 4.171389 7.351694 5.453401 4.847572 2.096537 5.440216 0.000000 2.711717 7.055132 3.301444 3.994826 4.915168 5.998803 2.162541 1.091270 2.624980 2.142159 2.956022 3.517989 3.177607 4.220740 4.115490 4.496179 5.295043 4.817305 5.395816 5.977673 0.000000 4.301261 7.918348 2.456372 4.117155 4.622077 6.279726 2.124829 1.093279 2.772270 2.174560 3.473115 2.878640 4.280324 4.400185 2.855992 5.603109 5.694735 5.280820 6.191817 5.881906 1.755274 0.000000 4.220959 7.886683 2.552970 2.082181 2.723075 4.218486 2.156272 2.758408 1.091368 4.251422 3.473493 4.913102 4.233888 4.432542 4.991756 5.553610 5.707262 3.265039 6.168154 3.897187 2.936175 2.560599 0.000000 2.609116 6.887114 3.358121 2.058684 3.312623 3.922130 2.201870 2.747816 1.086298 4.141772 2.883466 5.196762 3.047213 4.147356 5.722159 4.338062 5.181280 2.651388 5.245989 4.144943 2.396671 3.137885 1.774430 0.000000 4.414624 7.497541 4.055178 5.919622 6.519805 7.886487 3.519001 2.134312 4.642996 1.096872 4.024663 2.154601 4.404409 4.801944 2.819744 5.406237 5.738267 6.852549 5.993332 7.646807 2.389379 2.487880 4.832680 4.702843 0.000000 3.430867 5.747951 3.617365 5.199015 5.805088 6.880865 2.877727 2.156209 4.193397 1.095313 2.706789 2.159434 2.944464 3.377631 3.501565 3.761806 4.114391 5.939025 4.269429 6.747574 2.460234 3.067100 4.749149 4.263447 1.749849 0.000000 5.252885 6.262324 2.551980 5.186973 5.185651 6.795243 2.953398 2.896870 4.478439 2.164098 3.089624 1.092440 4.161652 2.914288 2.152970 4.905509 3.885458 6.196412 4.780438 6.194351 3.874904 3.269108 4.793720 5.101674 3.058679 2.492095 0.000000 5.812663 6.997854 4.098656 6.633657 6.813123 8.341489 4.202343 3.520924 5.700707 2.141775 4.311744 1.096136 5.028263 4.337882 2.159677 5.677296 5.065371 7.606322 5.686275 7.851554 4.279094 3.858562 5.969942 6.110607 2.454729 2.425702 1.754595 0.000000 5.043375 6.770207 0.973342 2.480825 2.003053 4.076997 1.965794 3.206340 2.418447 4.065066 2.762707 3.983020 4.082818 2.855352 4.185187 5.099814 4.165663 3.696082 5.120464 3.192613 4.007046 3.254164 2.550748 3.475898 5.006978 4.466195 3.352561 4.993226 0.000000 4.919634 4.863174 2.265207 3.755774 3.470159 4.726133 2.680224 3.787641 3.803899 3.881180 2.132377 3.551205 3.354745 1.080454 4.410634 3.845754 2.133934 4.489690 3.368004 4.107008 4.587603 4.339310 4.418166 4.561563 4.974390 3.799734 2.551504 4.198805 2.320594 0.000000 6.620060 9.086410 4.145318 6.771975 6.919046 8.802913 4.480586 3.446401 5.610945 2.804842 5.372841 2.181747 6.266849 5.741622 1.095696 7.301725 6.847256 7.977732 7.549335 8.173305 4.205524 3.010322 5.402836 6.078357 2.609934 3.791518 3.072567 2.553010 5.041684 5.394654 0.000000 7.278767 8.741185 3.929565 6.856162 6.687375 8.666502 4.703928 4.192940 5.982170 3.514897 5.391522 2.176412 6.499210 5.323747 1.093624 7.374712 6.344694 8.071108 7.297280 7.853950 5.176359 3.897605 5.850590 6.672359 3.783667 4.317757 2.518425 2.466808 4.687480 4.716457 1.766991 0.000000 6.213335 8.508427 2.657589 5.421441 5.354234 7.386969 3.405095 2.918753 4.452856 2.890026 4.480510 2.175967 5.635590 4.741236 1.091774 6.737774 5.995965 6.700954 6.881088 6.615853 3.914516 2.361849 4.173435 5.165088 3.273307 3.877879 2.479737 3.070958 3.441451 4.201912 1.774456 1.762518 0.000000 2.762194 2.861107 5.865710 5.261651 6.099006 5.594756 4.771574 5.272013 5.201536 5.315266 3.425239 6.197459 2.151187 3.846304 7.579191 1.080952 3.393079 4.920962 2.150587 6.222234 5.022523 6.337617 6.268889 4.851716 5.975678 4.396224 5.854290 6.448406 6.091813 4.926663 8.082829 8.286091 7.644396 0.000000 5.621062 2.876651 4.681595 5.343842 5.174830 5.504202 4.689178 5.695038 5.668129 5.474030 3.427116 5.235693 3.852338 2.153187 6.411222 3.392399 1.082014 5.521232 2.149079 5.257527 6.259282 6.485011 6.513485 6.152670 6.506025 4.928455 4.283478 5.469507 4.663675 2.465777 7.344696 6.600482 6.456286 4.288982 0.000000 3.461901 6.219816 4.830384 2.135059 3.235649 2.150300 3.918980 4.998866 2.874455 6.167680 3.740460 7.059268 3.517182 4.562504 7.781745 4.184799 5.108040 1.079140 4.930854 3.154165 4.742902 5.531690 3.667480 2.551801 6.901988 5.979797 6.651912 7.901534 4.507375 5.137228 8.328101 8.598767 7.219651 4.510678 5.969199 0.000000 6.718819 7.154990 4.651799 3.138503 2.104023 2.151035 4.978320 6.488428 4.474273 7.467196 4.974923 7.525296 5.738590 4.729506 7.881217 6.221111 5.289820 3.138650 6.007886 1.079111 6.931470 6.688319 4.784500 5.195993 8.455844 7.542958 6.709655 8.426685 3.725911 4.503667 8.766881 8.261028 7.132854 7.018219 5.496470 4.167380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993005 0.2481660 0.1881340 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= 2.24D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.04D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90183037891 -1703.90183037858 0.000000000335 -1703.90183038 2 1.698391892268e+03 -7.818064283433e+03 2.511503313627e+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. 11433 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= 840000000 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 82.36% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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 6.63D+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= 7.11D+01 1.70D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 7.09D-01 6.81D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 4.94D-03 6.09D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.15D-05 3.98D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.84D-08 1.42D-05. 41 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.34D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.92D-14 1.58D-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 206.87 Bohr**3. 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0.000006988 -0.000008275 0.000018651 -0.000021787 -0.000009132 0.000018167 -0.000024711 0.000027995 -0.000011612 0.000000052 0.000004898 0.000023586 -0.000015199 -0.000025620 0.000001044 0.000002486 -0.000004351 -0.000010748 0.000019754 -0.000005754 -0.000003579 0.000013549 0.000011247 0.000009797 -0.000010720 -0.000004859 0.000007402 -0.000005187 -0.000008504 0.000004299 -0.000000724 0.000003222 -0.000002672 0.000003119 -0.000001581 -0.000006565 0.000008980 0.000006723 -0.000028880 0.000019634 0.000028337 0.000005129 -0.000004378 -0.000000842 -0.000005830 0.000018400 -0.000013651 -0.000004926 0.000003476 -0.000001502 0.000002390 0.000002203 0.000000165 -0.000000844 0.000007569 0.000008748 -0.000002437 0.000002925 0.000007784 -0.000000137 -0.000003617 0.000001794 -0.000001992 -0.000002189 0.000000202 0.000004050 -0.000000642 -0.000005270 0.000002304 -0.000002619 -0.000007035 0.000000807 0.000007334 -0.000007809 -0.000001801 0.000000253 -0.000000005 -0.000003208 0.000002146 0.000001717 -0.000002447 0.000000596 -0.000000629 0.000000151 0.000001384 -0.000000554 -0.000001629 -0.000001015 0.000000049 -0.000001104 0.000002433 -0.000005133 0.000006675 -0.000000777 -0.000001167 0.000001038 0.000000126 0.000001710 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/CONF10/opt-b #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 CONF10 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 1904.3162527196 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 -0.0490055598 0.000000 5.368450 0.000000 4.674507 6.698719 0.000000 3.967611 6.552921 2.954229 0.000000 5.156245 6.863345 2.840415 1.360502 0.000000 5.167942 6.373152 4.767803 2.194366 2.258591 0.000000 3.266038 6.122027 1.426889 2.490240 3.034321 4.447508 0.000000 3.365237 6.907512 2.377141 3.825334 4.477595 5.879679 1.545617 0.000000 3.317212 6.845491 2.405814 1.454940 2.445330 3.613508 1.553644 2.522257 0.000000 3.958572 6.653112 3.124826 5.084092 5.600756 6.976220 2.616881 1.536893 3.933069 0.000000 2.792598 4.577699 2.441476 2.902779 3.450559 4.249343 1.546298 2.578882 2.548369 3.022585 0.000000 5.270825 6.933476 3.058796 5.661530 5.826503 7.458378 3.234798 2.615914 4.706297 1.536453 3.604321 0.000000 1.773006 4.011333 3.782659 3.519193 4.371054 4.539870 2.621956 3.254518 3.198176 3.592947 1.402633 4.502439 0.000000 4.049679 4.014673 2.717203 3.585114 3.650009 4.476024 2.536165 3.626660 3.609018 3.721597 1.400240 3.765189 2.374775 0.000000 6.335348 8.352568 3.316833 6.125853 6.136429 8.053891 3.868254 3.166109 5.116058 2.573248 4.680498 1.531326 5.722139 4.867366 0.000000 2.672782 2.717793 4.884148 4.533780 5.245630 5.014842 3.901867 4.554625 4.490834 4.611351 2.452547 5.352493 1.392892 2.765388 6.709885 0.000000 4.539403 2.729460 4.100397 4.585477 4.651937 4.956981 3.842886 4.830198 4.795510 4.712669 2.451878 4.738095 2.770338 1.389411 5.984252 2.411079 0.000000 3.997872 6.240792 4.182030 1.348696 2.208160 1.322697 3.546749 4.840907 2.539522 6.023514 3.481480 6.710372 3.652990 4.098525 7.335930 4.377252 4.761270 0.000000 3.981737 1.754330 4.998518 4.977443 5.353380 5.199807 4.367839 5.198676 5.143320 5.083188 2.823400 5.444317 2.396583 2.391820 6.813694 1.387931 1.388148 4.872565 0.000000 5.702695 6.726006 4.043077 2.098529 1.325351 1.357485 4.131454 5.629313 3.490833 6.691190 4.164728 6.926141 4.852830 4.171389 7.351694 5.453401 4.847572 2.096537 5.440216 0.000000 2.711717 7.055132 3.301444 3.994826 4.915168 5.998803 2.162541 1.091270 2.624980 2.142159 2.956022 3.517989 3.177607 4.220740 4.115490 4.496179 5.295043 4.817305 5.395816 5.977673 0.000000 4.301261 7.918348 2.456372 4.117155 4.622077 6.279726 2.124829 1.093279 2.772270 2.174560 3.473115 2.878640 4.280324 4.400185 2.855992 5.603109 5.694735 5.280820 6.191817 5.881906 1.755274 0.000000 4.220959 7.886683 2.552970 2.082181 2.723075 4.218486 2.156272 2.758408 1.091368 4.251422 3.473493 4.913102 4.233888 4.432542 4.991756 5.553610 5.707262 3.265039 6.168154 3.897187 2.936175 2.560599 0.000000 2.609116 6.887114 3.358121 2.058684 3.312623 3.922130 2.201870 2.747816 1.086298 4.141772 2.883466 5.196762 3.047213 4.147356 5.722159 4.338062 5.181280 2.651388 5.245989 4.144943 2.396671 3.137885 1.774430 0.000000 4.414624 7.497541 4.055178 5.919622 6.519805 7.886487 3.519001 2.134312 4.642996 1.096872 4.024663 2.154601 4.404409 4.801944 2.819744 5.406237 5.738267 6.852549 5.993332 7.646807 2.389379 2.487880 4.832680 4.702843 0.000000 3.430867 5.747951 3.617365 5.199015 5.805088 6.880865 2.877727 2.156209 4.193397 1.095313 2.706789 2.159434 2.944464 3.377631 3.501565 3.761806 4.114391 5.939025 4.269429 6.747574 2.460234 3.067100 4.749149 4.263447 1.749849 0.000000 5.252885 6.262324 2.551980 5.186973 5.185651 6.795243 2.953398 2.896870 4.478439 2.164098 3.089624 1.092440 4.161652 2.914288 2.152970 4.905509 3.885458 6.196412 4.780438 6.194351 3.874904 3.269108 4.793720 5.101674 3.058679 2.492095 0.000000 5.812663 6.997854 4.098656 6.633657 6.813123 8.341489 4.202343 3.520924 5.700707 2.141775 4.311744 1.096136 5.028263 4.337882 2.159677 5.677296 5.065371 7.606322 5.686275 7.851554 4.279094 3.858562 5.969942 6.110607 2.454729 2.425702 1.754595 0.000000 5.043375 6.770207 0.973342 2.480825 2.003053 4.076997 1.965794 3.206340 2.418447 4.065066 2.762707 3.983020 4.082818 2.855352 4.185187 5.099814 4.165663 3.696082 5.120464 3.192613 4.007046 3.254164 2.550748 3.475898 5.006978 4.466195 3.352561 4.993226 0.000000 4.919634 4.863174 2.265207 3.755774 3.470159 4.726133 2.680224 3.787641 3.803899 3.881180 2.132377 3.551205 3.354745 1.080454 4.410634 3.845754 2.133934 4.489690 3.368004 4.107008 4.587603 4.339310 4.418166 4.561563 4.974390 3.799734 2.551504 4.198805 2.320594 0.000000 6.620060 9.086410 4.145318 6.771975 6.919046 8.802913 4.480586 3.446401 5.610945 2.804842 5.372841 2.181747 6.266849 5.741622 1.095696 7.301725 6.847256 7.977732 7.549335 8.173305 4.205524 3.010322 5.402836 6.078357 2.609934 3.791518 3.072567 2.553010 5.041684 5.394654 0.000000 7.278767 8.741185 3.929565 6.856162 6.687375 8.666502 4.703928 4.192940 5.982170 3.514897 5.391522 2.176412 6.499210 5.323747 1.093624 7.374712 6.344694 8.071108 7.297280 7.853950 5.176359 3.897605 5.850590 6.672359 3.783667 4.317757 2.518425 2.466808 4.687480 4.716457 1.766991 0.000000 6.213335 8.508427 2.657589 5.421441 5.354234 7.386969 3.405095 2.918753 4.452856 2.890026 4.480510 2.175967 5.635590 4.741236 1.091774 6.737774 5.995965 6.700954 6.881088 6.615853 3.914516 2.361849 4.173435 5.165088 3.273307 3.877879 2.479737 3.070958 3.441451 4.201912 1.774456 1.762518 0.000000 2.762194 2.861107 5.865710 5.261651 6.099006 5.594756 4.771574 5.272013 5.201536 5.315266 3.425239 6.197459 2.151187 3.846304 7.579191 1.080952 3.393079 4.920962 2.150587 6.222234 5.022523 6.337617 6.268889 4.851716 5.975678 4.396224 5.854290 6.448406 6.091813 4.926663 8.082829 8.286091 7.644396 0.000000 5.621062 2.876651 4.681595 5.343842 5.174830 5.504202 4.689178 5.695038 5.668129 5.474030 3.427116 5.235693 3.852338 2.153187 6.411222 3.392399 1.082014 5.521232 2.149079 5.257527 6.259282 6.485011 6.513485 6.152670 6.506025 4.928455 4.283478 5.469507 4.663675 2.465777 7.344696 6.600482 6.456286 4.288982 0.000000 3.461901 6.219816 4.830384 2.135059 3.235649 2.150300 3.918980 4.998866 2.874455 6.167680 3.740460 7.059268 3.517182 4.562504 7.781745 4.184799 5.108040 1.079140 4.930854 3.154165 4.742902 5.531690 3.667480 2.551801 6.901988 5.979797 6.651912 7.901534 4.507375 5.137228 8.328101 8.598767 7.219651 4.510678 5.969199 0.000000 6.718819 7.154990 4.651799 3.138503 2.104023 2.151035 4.978320 6.488428 4.474273 7.467196 4.974923 7.525296 5.738590 4.729506 7.881217 6.221111 5.289820 3.138650 6.007886 1.079111 6.931470 6.688319 4.784500 5.195993 8.455844 7.542958 6.709655 8.426685 3.725911 4.503667 8.766881 8.261028 7.132854 7.018219 5.496470 4.167380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993005 0.2481660 0.1881340 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= 2.24D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.04D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90183037876 -1703.90183038 1 1.698391892139e+03 -7.818064281530e+03 2.511503311853e+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. PT926.800S Tue Jul 13 07:41:40 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9018304 RMSD=1.650e-09 Dipole=0.5529711,-0.1657252,-0.4388781 Quadrupole=-6.6164897,-0.4783482,7.0948379,-1.99388,-2.3598886,3.1717518 PG=C01 [X(C14H17Cl2N3O1)] 0 0.0204810551 0.212237844 -2.7597042543 0 -2.7707355028 3.651170155 0.2739592894 0 1.6638388206 -1.2495336385 1.3650524663 0 -0.6320340527 -2.5379009236 0.0246983925 0 -0.7120749373 -2.8061047146 1.3560983927 0 -2.7777355786 -2.7196337614 0.4468112774 0 1.2752197666 -0.936755838 0.0282068888 0 2.5791441913 -0.6012310038 -0.7308290686 0 0.6473444187 -2.2167417461 -0.5892217542 0 3.1878547151 0.7827198202 -0.454799234 0 0.2556824287 0.2258068515 0.0229386451 0 3.6238439798 1.0687198303 0.9904704066 0 -0.3431447324 0.77766995 -1.1190910265 0 -0.1226700372 0.7942990283 1.2453693397 0 4.6875561068 0.1045341933 1.5232210317 0 -1.2651421509 1.8197492797 -1.0547570122 0 -1.0384759794 1.8343553589 1.345599839 0 -1.8768184429 -2.4777244745 -0.4909288616 0 -1.6083217177 2.3402147984 0.1852818858 0 -2.0182566125 -2.9085039947 1.5559938048 0 2.3957103984 -0.6808479153 -1.8036213375 0 3.2905876615 -1.3893582551 -0.4701317379 0 1.3378068676 -3.0449077971 -0.4204422852 0 0.4758062034 -2.1078419218 -1.6563485349 0 4.0598783757 0.8879237385 -1.111788652 0 2.4766122033 1.5521058835 -0.7739993884 0 2.7529324078 1.0408013996 1.6493769498 0 4.010112907 2.093937276 1.0256744337 0 0.9653901194 -1.7928703739 1.7704528512 0 0.3316731516 0.4076710179 2.1461865122 0 5.5604246606 0.0721792463 0.8617046035 0 5.0338028058 0.4135735332 2.5134838895 0 4.2872746618 -0.9069616373 1.6160702401 0 -1.7043857599 2.2158115424 -1.9595533871 0 -1.3041622905 2.2453502631 2.3106123703 0 -2.0683565392 -2.2596192856 -1.5302975438 0 -2.4283679373 -3.1304834696 2.5291408504 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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/CONF10/opt-b #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 CONF10 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 1904.3162527196 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 -0.0490055598 0.000000 5.368450 0.000000 4.674507 6.698719 0.000000 3.967611 6.552921 2.954229 0.000000 5.156245 6.863345 2.840415 1.360502 0.000000 5.167942 6.373152 4.767803 2.194366 2.258591 0.000000 3.266038 6.122027 1.426889 2.490240 3.034321 4.447508 0.000000 3.365237 6.907512 2.377141 3.825334 4.477595 5.879679 1.545617 0.000000 3.317212 6.845491 2.405814 1.454940 2.445330 3.613508 1.553644 2.522257 0.000000 3.958572 6.653112 3.124826 5.084092 5.600756 6.976220 2.616881 1.536893 3.933069 0.000000 2.792598 4.577699 2.441476 2.902779 3.450559 4.249343 1.546298 2.578882 2.548369 3.022585 0.000000 5.270825 6.933476 3.058796 5.661530 5.826503 7.458378 3.234798 2.615914 4.706297 1.536453 3.604321 0.000000 1.773006 4.011333 3.782659 3.519193 4.371054 4.539870 2.621956 3.254518 3.198176 3.592947 1.402633 4.502439 0.000000 4.049679 4.014673 2.717203 3.585114 3.650009 4.476024 2.536165 3.626660 3.609018 3.721597 1.400240 3.765189 2.374775 0.000000 6.335348 8.352568 3.316833 6.125853 6.136429 8.053891 3.868254 3.166109 5.116058 2.573248 4.680498 1.531326 5.722139 4.867366 0.000000 2.672782 2.717793 4.884148 4.533780 5.245630 5.014842 3.901867 4.554625 4.490834 4.611351 2.452547 5.352493 1.392892 2.765388 6.709885 0.000000 4.539403 2.729460 4.100397 4.585477 4.651937 4.956981 3.842886 4.830198 4.795510 4.712669 2.451878 4.738095 2.770338 1.389411 5.984252 2.411079 0.000000 3.997872 6.240792 4.182030 1.348696 2.208160 1.322697 3.546749 4.840907 2.539522 6.023514 3.481480 6.710372 3.652990 4.098525 7.335930 4.377252 4.761270 0.000000 3.981737 1.754330 4.998518 4.977443 5.353380 5.199807 4.367839 5.198676 5.143320 5.083188 2.823400 5.444317 2.396583 2.391820 6.813694 1.387931 1.388148 4.872565 0.000000 5.702695 6.726006 4.043077 2.098529 1.325351 1.357485 4.131454 5.629313 3.490833 6.691190 4.164728 6.926141 4.852830 4.171389 7.351694 5.453401 4.847572 2.096537 5.440216 0.000000 2.711717 7.055132 3.301444 3.994826 4.915168 5.998803 2.162541 1.091270 2.624980 2.142159 2.956022 3.517989 3.177607 4.220740 4.115490 4.496179 5.295043 4.817305 5.395816 5.977673 0.000000 4.301261 7.918348 2.456372 4.117155 4.622077 6.279726 2.124829 1.093279 2.772270 2.174560 3.473115 2.878640 4.280324 4.400185 2.855992 5.603109 5.694735 5.280820 6.191817 5.881906 1.755274 0.000000 4.220959 7.886683 2.552970 2.082181 2.723075 4.218486 2.156272 2.758408 1.091368 4.251422 3.473493 4.913102 4.233888 4.432542 4.991756 5.553610 5.707262 3.265039 6.168154 3.897187 2.936175 2.560599 0.000000 2.609116 6.887114 3.358121 2.058684 3.312623 3.922130 2.201870 2.747816 1.086298 4.141772 2.883466 5.196762 3.047213 4.147356 5.722159 4.338062 5.181280 2.651388 5.245989 4.144943 2.396671 3.137885 1.774430 0.000000 4.414624 7.497541 4.055178 5.919622 6.519805 7.886487 3.519001 2.134312 4.642996 1.096872 4.024663 2.154601 4.404409 4.801944 2.819744 5.406237 5.738267 6.852549 5.993332 7.646807 2.389379 2.487880 4.832680 4.702843 0.000000 3.430867 5.747951 3.617365 5.199015 5.805088 6.880865 2.877727 2.156209 4.193397 1.095313 2.706789 2.159434 2.944464 3.377631 3.501565 3.761806 4.114391 5.939025 4.269429 6.747574 2.460234 3.067100 4.749149 4.263447 1.749849 0.000000 5.252885 6.262324 2.551980 5.186973 5.185651 6.795243 2.953398 2.896870 4.478439 2.164098 3.089624 1.092440 4.161652 2.914288 2.152970 4.905509 3.885458 6.196412 4.780438 6.194351 3.874904 3.269108 4.793720 5.101674 3.058679 2.492095 0.000000 5.812663 6.997854 4.098656 6.633657 6.813123 8.341489 4.202343 3.520924 5.700707 2.141775 4.311744 1.096136 5.028263 4.337882 2.159677 5.677296 5.065371 7.606322 5.686275 7.851554 4.279094 3.858562 5.969942 6.110607 2.454729 2.425702 1.754595 0.000000 5.043375 6.770207 0.973342 2.480825 2.003053 4.076997 1.965794 3.206340 2.418447 4.065066 2.762707 3.983020 4.082818 2.855352 4.185187 5.099814 4.165663 3.696082 5.120464 3.192613 4.007046 3.254164 2.550748 3.475898 5.006978 4.466195 3.352561 4.993226 0.000000 4.919634 4.863174 2.265207 3.755774 3.470159 4.726133 2.680224 3.787641 3.803899 3.881180 2.132377 3.551205 3.354745 1.080454 4.410634 3.845754 2.133934 4.489690 3.368004 4.107008 4.587603 4.339310 4.418166 4.561563 4.974390 3.799734 2.551504 4.198805 2.320594 0.000000 6.620060 9.086410 4.145318 6.771975 6.919046 8.802913 4.480586 3.446401 5.610945 2.804842 5.372841 2.181747 6.266849 5.741622 1.095696 7.301725 6.847256 7.977732 7.549335 8.173305 4.205524 3.010322 5.402836 6.078357 2.609934 3.791518 3.072567 2.553010 5.041684 5.394654 0.000000 7.278767 8.741185 3.929565 6.856162 6.687375 8.666502 4.703928 4.192940 5.982170 3.514897 5.391522 2.176412 6.499210 5.323747 1.093624 7.374712 6.344694 8.071108 7.297280 7.853950 5.176359 3.897605 5.850590 6.672359 3.783667 4.317757 2.518425 2.466808 4.687480 4.716457 1.766991 0.000000 6.213335 8.508427 2.657589 5.421441 5.354234 7.386969 3.405095 2.918753 4.452856 2.890026 4.480510 2.175967 5.635590 4.741236 1.091774 6.737774 5.995965 6.700954 6.881088 6.615853 3.914516 2.361849 4.173435 5.165088 3.273307 3.877879 2.479737 3.070958 3.441451 4.201912 1.774456 1.762518 0.000000 2.762194 2.861107 5.865710 5.261651 6.099006 5.594756 4.771574 5.272013 5.201536 5.315266 3.425239 6.197459 2.151187 3.846304 7.579191 1.080952 3.393079 4.920962 2.150587 6.222234 5.022523 6.337617 6.268889 4.851716 5.975678 4.396224 5.854290 6.448406 6.091813 4.926663 8.082829 8.286091 7.644396 0.000000 5.621062 2.876651 4.681595 5.343842 5.174830 5.504202 4.689178 5.695038 5.668129 5.474030 3.427116 5.235693 3.852338 2.153187 6.411222 3.392399 1.082014 5.521232 2.149079 5.257527 6.259282 6.485011 6.513485 6.152670 6.506025 4.928455 4.283478 5.469507 4.663675 2.465777 7.344696 6.600482 6.456286 4.288982 0.000000 3.461901 6.219816 4.830384 2.135059 3.235649 2.150300 3.918980 4.998866 2.874455 6.167680 3.740460 7.059268 3.517182 4.562504 7.781745 4.184799 5.108040 1.079140 4.930854 3.154165 4.742902 5.531690 3.667480 2.551801 6.901988 5.979797 6.651912 7.901534 4.507375 5.137228 8.328101 8.598767 7.219651 4.510678 5.969199 0.000000 6.718819 7.154990 4.651799 3.138503 2.104023 2.151035 4.978320 6.488428 4.474273 7.467196 4.974923 7.525296 5.738590 4.729506 7.881217 6.221111 5.289820 3.138650 6.007886 1.079111 6.931470 6.688319 4.784500 5.195993 8.455844 7.542958 6.709655 8.426685 3.725911 4.503667 8.766881 8.261028 7.132854 7.018219 5.496470 4.167380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993005 0.2481660 0.1881340 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= 2.24D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.04D-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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90183037876 -1703.90183038 1 1.698391892139e+03 -7.818064281530e+03 2.511503311853e+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 4.9970 248.12 0.0024 0.000 81 83 0.25468 81 84 0.31232 82 83 0.45787 82 84 -0.34197 -1703.71819557 2 Singlet-A 5.5253 224.39 0.0815 0.000 81 83 -0.26292 81 84 0.19275 82 83 0.38428 82 84 0.47841 3 Singlet-A 5.6618 218.99 0.0005 0.000 82 85 0.19651 82 86 0.65768 4 Singlet-A 5.7985 213.82 0.0163 0.000 79 83 -0.12594 80 83 0.61923 80 84 0.10635 81 83 0.27025 5 Singlet-A 5.8402 212.30 0.0104 0.000 82 85 0.66344 82 86 -0.20116 6 Singlet-A 5.8737 211.08 0.0124 0.000 79 84 -0.13315 80 83 -0.10302 80 84 0.60666 81 84 0.26347 82 83 -0.13852 7 Singlet-A 5.9649 207.86 0.0011 0.000 80 86 -0.13582 81 85 0.17137 81 86 0.64790 8 Singlet-A 6.0416 205.22 0.0106 0.000 78 83 -0.13927 79 83 0.65035 79 84 0.11680 80 83 0.10062 81 83 0.10935 9 Singlet-A 6.0698 204.27 0.0151 0.000 78 84 -0.11334 78 85 0.61296 78 86 -0.10294 79 85 0.15744 80 85 -0.12653 81 85 -0.14329 10 Singlet-A 6.1048 203.09 0.0187 0.000 78 84 -0.12338 79 83 -0.10896 79 84 0.60999 81 84 0.22873 82 83 -0.11523 PT47104.600S Tue Jul 13 08:30:56 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9018304 RMSD=2.008e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.0204810551 0.212237844 -2.7597042543 0 -2.7707355028 3.651170155 0.2739592894 0 1.6638388206 -1.2495336385 1.3650524663 0 -0.6320340527 -2.5379009236 0.0246983925 0 -0.7120749373 -2.8061047146 1.3560983927 0 -2.7777355786 -2.7196337614 0.4468112774 0 1.2752197666 -0.936755838 0.0282068888 0 2.5791441913 -0.6012310038 -0.7308290686 0 0.6473444187 -2.2167417461 -0.5892217542 0 3.1878547151 0.7827198202 -0.454799234 0 0.2556824287 0.2258068515 0.0229386451 0 3.6238439798 1.0687198303 0.9904704066 0 -0.3431447324 0.77766995 -1.1190910265 0 -0.1226700372 0.7942990283 1.2453693397 0 4.6875561068 0.1045341933 1.5232210317 0 -1.2651421509 1.8197492797 -1.0547570122 0 -1.0384759794 1.8343553589 1.345599839 0 -1.8768184429 -2.4777244745 -0.4909288616 0 -1.6083217177 2.3402147984 0.1852818858 0 -2.0182566125 -2.9085039947 1.5559938048 0 2.3957103984 -0.6808479153 -1.8036213375 0 3.2905876615 -1.3893582551 -0.4701317379 0 1.3378068676 -3.0449077971 -0.4204422852 0 0.4758062034 -2.1078419218 -1.6563485349 0 4.0598783757 0.8879237385 -1.111788652 0 2.4766122033 1.5521058835 -0.7739993884 0 2.7529324078 1.0408013996 1.6493769498 0 4.010112907 2.093937276 1.0256744337 0 0.9653901194 -1.7928703739 1.7704528512 0 0.3316731516 0.4076710179 2.1461865122 0 5.5604246606 0.0721792463 0.8617046035 0 5.0338028058 0.4135735332 2.5134838895 0 4.2872746618 -0.9069616373 1.6160702401 0 -1.7043857599 2.2158115424 -1.9595533871 0 -1.3041622905 2.2453502631 2.3106123703 0 -2.0683565392 -2.2596192856 -1.5302975438 0 -2.4283679373 -3.1304834696 2.5291408504 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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/CONF10/opt-b #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 CONF10 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 1904.3162527196 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 -0.0490055598 0.000000 5.368450 0.000000 4.674507 6.698719 0.000000 3.967611 6.552921 2.954229 0.000000 5.156245 6.863345 2.840415 1.360502 0.000000 5.167942 6.373152 4.767803 2.194366 2.258591 0.000000 3.266038 6.122027 1.426889 2.490240 3.034321 4.447508 0.000000 3.365237 6.907512 2.377141 3.825334 4.477595 5.879679 1.545617 0.000000 3.317212 6.845491 2.405814 1.454940 2.445330 3.613508 1.553644 2.522257 0.000000 3.958572 6.653112 3.124826 5.084092 5.600756 6.976220 2.616881 1.536893 3.933069 0.000000 2.792598 4.577699 2.441476 2.902779 3.450559 4.249343 1.546298 2.578882 2.548369 3.022585 0.000000 5.270825 6.933476 3.058796 5.661530 5.826503 7.458378 3.234798 2.615914 4.706297 1.536453 3.604321 0.000000 1.773006 4.011333 3.782659 3.519193 4.371054 4.539870 2.621956 3.254518 3.198176 3.592947 1.402633 4.502439 0.000000 4.049679 4.014673 2.717203 3.585114 3.650009 4.476024 2.536165 3.626660 3.609018 3.721597 1.400240 3.765189 2.374775 0.000000 6.335348 8.352568 3.316833 6.125853 6.136429 8.053891 3.868254 3.166109 5.116058 2.573248 4.680498 1.531326 5.722139 4.867366 0.000000 2.672782 2.717793 4.884148 4.533780 5.245630 5.014842 3.901867 4.554625 4.490834 4.611351 2.452547 5.352493 1.392892 2.765388 6.709885 0.000000 4.539403 2.729460 4.100397 4.585477 4.651937 4.956981 3.842886 4.830198 4.795510 4.712669 2.451878 4.738095 2.770338 1.389411 5.984252 2.411079 0.000000 3.997872 6.240792 4.182030 1.348696 2.208160 1.322697 3.546749 4.840907 2.539522 6.023514 3.481480 6.710372 3.652990 4.098525 7.335930 4.377252 4.761270 0.000000 3.981737 1.754330 4.998518 4.977443 5.353380 5.199807 4.367839 5.198676 5.143320 5.083188 2.823400 5.444317 2.396583 2.391820 6.813694 1.387931 1.388148 4.872565 0.000000 5.702695 6.726006 4.043077 2.098529 1.325351 1.357485 4.131454 5.629313 3.490833 6.691190 4.164728 6.926141 4.852830 4.171389 7.351694 5.453401 4.847572 2.096537 5.440216 0.000000 2.711717 7.055132 3.301444 3.994826 4.915168 5.998803 2.162541 1.091270 2.624980 2.142159 2.956022 3.517989 3.177607 4.220740 4.115490 4.496179 5.295043 4.817305 5.395816 5.977673 0.000000 4.301261 7.918348 2.456372 4.117155 4.622077 6.279726 2.124829 1.093279 2.772270 2.174560 3.473115 2.878640 4.280324 4.400185 2.855992 5.603109 5.694735 5.280820 6.191817 5.881906 1.755274 0.000000 4.220959 7.886683 2.552970 2.082181 2.723075 4.218486 2.156272 2.758408 1.091368 4.251422 3.473493 4.913102 4.233888 4.432542 4.991756 5.553610 5.707262 3.265039 6.168154 3.897187 2.936175 2.560599 0.000000 2.609116 6.887114 3.358121 2.058684 3.312623 3.922130 2.201870 2.747816 1.086298 4.141772 2.883466 5.196762 3.047213 4.147356 5.722159 4.338062 5.181280 2.651388 5.245989 4.144943 2.396671 3.137885 1.774430 0.000000 4.414624 7.497541 4.055178 5.919622 6.519805 7.886487 3.519001 2.134312 4.642996 1.096872 4.024663 2.154601 4.404409 4.801944 2.819744 5.406237 5.738267 6.852549 5.993332 7.646807 2.389379 2.487880 4.832680 4.702843 0.000000 3.430867 5.747951 3.617365 5.199015 5.805088 6.880865 2.877727 2.156209 4.193397 1.095313 2.706789 2.159434 2.944464 3.377631 3.501565 3.761806 4.114391 5.939025 4.269429 6.747574 2.460234 3.067100 4.749149 4.263447 1.749849 0.000000 5.252885 6.262324 2.551980 5.186973 5.185651 6.795243 2.953398 2.896870 4.478439 2.164098 3.089624 1.092440 4.161652 2.914288 2.152970 4.905509 3.885458 6.196412 4.780438 6.194351 3.874904 3.269108 4.793720 5.101674 3.058679 2.492095 0.000000 5.812663 6.997854 4.098656 6.633657 6.813123 8.341489 4.202343 3.520924 5.700707 2.141775 4.311744 1.096136 5.028263 4.337882 2.159677 5.677296 5.065371 7.606322 5.686275 7.851554 4.279094 3.858562 5.969942 6.110607 2.454729 2.425702 1.754595 0.000000 5.043375 6.770207 0.973342 2.480825 2.003053 4.076997 1.965794 3.206340 2.418447 4.065066 2.762707 3.983020 4.082818 2.855352 4.185187 5.099814 4.165663 3.696082 5.120464 3.192613 4.007046 3.254164 2.550748 3.475898 5.006978 4.466195 3.352561 4.993226 0.000000 4.919634 4.863174 2.265207 3.755774 3.470159 4.726133 2.680224 3.787641 3.803899 3.881180 2.132377 3.551205 3.354745 1.080454 4.410634 3.845754 2.133934 4.489690 3.368004 4.107008 4.587603 4.339310 4.418166 4.561563 4.974390 3.799734 2.551504 4.198805 2.320594 0.000000 6.620060 9.086410 4.145318 6.771975 6.919046 8.802913 4.480586 3.446401 5.610945 2.804842 5.372841 2.181747 6.266849 5.741622 1.095696 7.301725 6.847256 7.977732 7.549335 8.173305 4.205524 3.010322 5.402836 6.078357 2.609934 3.791518 3.072567 2.553010 5.041684 5.394654 0.000000 7.278767 8.741185 3.929565 6.856162 6.687375 8.666502 4.703928 4.192940 5.982170 3.514897 5.391522 2.176412 6.499210 5.323747 1.093624 7.374712 6.344694 8.071108 7.297280 7.853950 5.176359 3.897605 5.850590 6.672359 3.783667 4.317757 2.518425 2.466808 4.687480 4.716457 1.766991 0.000000 6.213335 8.508427 2.657589 5.421441 5.354234 7.386969 3.405095 2.918753 4.452856 2.890026 4.480510 2.175967 5.635590 4.741236 1.091774 6.737774 5.995965 6.700954 6.881088 6.615853 3.914516 2.361849 4.173435 5.165088 3.273307 3.877879 2.479737 3.070958 3.441451 4.201912 1.774456 1.762518 0.000000 2.762194 2.861107 5.865710 5.261651 6.099006 5.594756 4.771574 5.272013 5.201536 5.315266 3.425239 6.197459 2.151187 3.846304 7.579191 1.080952 3.393079 4.920962 2.150587 6.222234 5.022523 6.337617 6.268889 4.851716 5.975678 4.396224 5.854290 6.448406 6.091813 4.926663 8.082829 8.286091 7.644396 0.000000 5.621062 2.876651 4.681595 5.343842 5.174830 5.504202 4.689178 5.695038 5.668129 5.474030 3.427116 5.235693 3.852338 2.153187 6.411222 3.392399 1.082014 5.521232 2.149079 5.257527 6.259282 6.485011 6.513485 6.152670 6.506025 4.928455 4.283478 5.469507 4.663675 2.465777 7.344696 6.600482 6.456286 4.288982 0.000000 3.461901 6.219816 4.830384 2.135059 3.235649 2.150300 3.918980 4.998866 2.874455 6.167680 3.740460 7.059268 3.517182 4.562504 7.781745 4.184799 5.108040 1.079140 4.930854 3.154165 4.742902 5.531690 3.667480 2.551801 6.901988 5.979797 6.651912 7.901534 4.507375 5.137228 8.328101 8.598767 7.219651 4.510678 5.969199 0.000000 6.718819 7.154990 4.651799 3.138503 2.104023 2.151035 4.978320 6.488428 4.474273 7.467196 4.974923 7.525296 5.738590 4.729506 7.881217 6.221111 5.289820 3.138650 6.007886 1.079111 6.931470 6.688319 4.784500 5.195993 8.455844 7.542958 6.709655 8.426685 3.725911 4.503667 8.766881 8.261028 7.132854 7.018219 5.496470 4.167380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993005 0.2481660 0.1881340 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= 1.32D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.54D-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= 1063 1063 1063 1063 1063 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90647607569 -1703.96378228505 -0.057306209358 -1703.96350830481 0.000273980244 -1703.96419916203 -0.000690857227 -1703.96422663979 -0.000027477760 -1703.96423325226 -0.000006612471 -1703.96423458377 -0.000001331510 -1703.96423463386 -0.000000050090 -1703.96423464979 -0.000000015927 -1703.96423465069 -0.000000000895 -1703.96423465095 -0.000000000261 -1703.96423465081 0.000000000133 -1703.96423465 12 1.698128872022e+03 -7.818226811529e+03 2.511866457697e+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. PT44875.300S Tue Jul 13 09:17:44 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9642347 RMSD=7.472e-09 Dipole=0.5652421,-0.1624887,-0.4253499 Quadrupole=-6.3890673,-0.4845322,6.8735996,-1.8394689,-2.2571413,3.0483837 PG=C01 [X(C14H17Cl2N3O1)] 0 0.0204810551 0.212237844 -2.7597042543 0 -2.7707355028 3.651170155 0.2739592894 0 1.6638388206 -1.2495336385 1.3650524663 0 -0.6320340527 -2.5379009236 0.0246983925 0 -0.7120749373 -2.8061047146 1.3560983927 0 -2.7777355786 -2.7196337614 0.4468112774 0 1.2752197666 -0.936755838 0.0282068888 0 2.5791441913 -0.6012310038 -0.7308290686 0 0.6473444187 -2.2167417461 -0.5892217542 0 3.1878547151 0.7827198202 -0.454799234 0 0.2556824287 0.2258068515 0.0229386451 0 3.6238439798 1.0687198303 0.9904704066 0 -0.3431447324 0.77766995 -1.1190910265 0 -0.1226700372 0.7942990283 1.2453693397 0 4.6875561068 0.1045341933 1.5232210317 0 -1.2651421509 1.8197492797 -1.0547570122 0 -1.0384759794 1.8343553589 1.345599839 0 -1.8768184429 -2.4777244745 -0.4909288616 0 -1.6083217177 2.3402147984 0.1852818858 0 -2.0182566125 -2.9085039947 1.5559938048 0 2.3957103984 -0.6808479153 -1.8036213375 0 3.2905876615 -1.3893582551 -0.4701317379 0 1.3378068676 -3.0449077971 -0.4204422852 0 0.4758062034 -2.1078419218 -1.6563485349 0 4.0598783757 0.8879237385 -1.111788652 0 2.4766122033 1.5521058835 -0.7739993884 0 2.7529324078 1.0408013996 1.6493769498 0 4.010112907 2.093937276 1.0256744337 0 0.9653901194 -1.7928703739 1.7704528512 0 0.3316731516 0.4076710179 2.1461865122 0 5.5604246606 0.0721792463 0.8617046035 0 5.0338028058 0.4135735332 2.5134838895 0 4.2872746618 -0.9069616373 1.6160702401 0 -1.7043857599 2.2158115424 -1.9595533871 0 -1.3041622905 2.2453502631 2.3106123703 0 -2.0683565392 -2.2596192856 -1.5302975438 0 -2.4283679373 -3.1304834696 2.5291408504