Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF13 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-2523547/Gau-27485.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523547/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF13/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 CONF13 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 1.7401 1.7241 1.405 0.9694 1.3372 1.4447 1.3372 1.3133 1.3104 1.3444 1.5411 1.5462 1.53 1.5236 1.0895 1.0953 1.0874 1.0917 1.5259 1.0942 1.0925 1.3963 1.395 1.5234 1.0943 1.0928 1.3875 1.3833 1.0786 1.0901 1.0905 1.0915 1.3818 1.0805 1.3822 1.0809 1.0792 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 108.0044 121.0211 109.254 129.6697 103.027 102.7584 109.2236 108.9276 106.3324 111.7261 112.8637 107.5632 113.529 110.7503 107.3963 110.2621 108.7379 105.8113 112.1049 106.8871 109.1775 111.5529 108.9755 108.0322 113.1494 109.9364 109.0719 108.8121 109.3294 106.3122 125.2545 118.7754 115.9694 113.8965 109.5803 108.4824 109.6404 109.0476 105.876 122.8549 114.7552 122.3899 122.8296 118.58 118.5894 111.2358 112.1733 111.0767 107.0894 107.5899 107.4416 119.4343 120.0138 120.5516 119.2231 120.2168 120.5601 110.4263 123.0536 126.5191 119.5158 120.3309 120.1531 114.5318 121.8811 123.5871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -73.9348 48.3421 163.9943 -177.8179 -0.2698 55.7076 178.233 -65.1457 -121.2847 1.2407 117.862 0.4979 -179.8424 177.7679 -2.5724 -0.0368 -179.9634 -0.4824 179.8725 0.3246 -179.7502 -69.5882 165.7392 50.6492 169.8316 45.159 -69.931 48.462 -76.2106 168.6994 -68.7212 171.4423 52.2488 52.0317 -67.8048 173.0017 176.4218 56.5853 -62.6082 176.7433 -3.5789 57.0129 -123.3093 -66.6869 112.991 171.9044 -66.2157 49.9859 -63.1604 58.7196 174.9212 52.4294 174.3094 -69.489 63.9132 -59.3023 -174.4548 -58.5946 178.1898 63.0373 -174.3127 62.4717 -52.6808 -0.3924 179.6729 179.9217 -0.0129 -179.9196 0.4432 -0.2123 -179.8495 173.6456 -66.4325 53.8289 -63.1715 56.7504 177.0118 52.3274 172.2493 -67.4893 -179.7791 0.0476 0.1604 179.9871 0.285 -179.7148 179.9222 -0.0776 179.7495 -0.0887 -0.0763 -179.9144 -179.9626 -0.1258 0.0371 179.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1858.6937969962 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.02D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.10D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00280 0.00331 0.00426 0.00460 0.00778 0.00976 0.01534 0.01549 0.01993 0.02165 0.02233 0.02261 0.02289 0.02317 0.02317 0.02327 0.02581 0.02622 0.02872 0.03355 0.03477 0.03568 0.03750 0.04648 0.04860 0.04881 0.04956 0.05268 0.05491 0.05569 0.05590 0.05983 0.08029 0.08225 0.08489 0.08615 0.08720 0.09605 0.12315 0.12350 0.12396 0.12972 0.15290 0.15873 0.16000 0.16000 0.16004 0.16008 0.16021 0.16046 0.16749 0.18777 0.19492 0.20840 0.21921 0.22012 0.22448 0.22780 0.23816 0.24848 0.24942 0.24995 0.25553 0.26516 0.27832 0.28243 0.29155 0.29906 0.30007 0.30813 0.32116 0.34118 0.34274 0.34327 0.34361 0.34498 0.34532 0.34588 0.34637 0.34751 0.34786 0.34901 0.35370 0.35596 0.35883 0.35940 0.36129 0.36239 0.36820 0.40404 0.42107 0.44180 0.44620 0.46281 0.47848 0.48503 0.49439 0.51504 0.53338 0.54394 0.56814 0.60202 0.63669 0.66332 -6.43376361e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.35017 3.31702 2.69980 1.83661 2.56968 2.75309 2.54804 2.50442 2.49961 2.56563 2.92442 2.93605 2.90530 2.89355 2.05893 2.06917 2.05488 2.06241 2.90057 2.07136 2.06743 2.65208 2.64866 2.89723 2.07307 2.07019 2.63281 2.62606 2.04116 2.06614 2.06644 2.06914 2.62259 2.04264 2.62363 2.04485 2.03945 2.03925 1.87865 2.10848 1.90497 2.26605 1.79418 1.79523 1.89563 1.88663 1.86186 1.95225 1.97500 1.88848 1.97888 1.92156 1.86178 1.92956 1.90557 1.86151 1.95248 1.86736 1.89981 1.94658 1.89038 1.90647 1.97851 1.91140 1.89326 1.90338 1.91286 1.86076 2.18556 2.07102 2.02660 1.98935 1.90724 1.89352 1.91232 1.90388 1.85248 2.14657 2.00005 2.13656 2.14274 2.05366 2.08676 1.94005 1.95219 1.93530 1.87368 1.88174 1.87771 2.07878 2.09810 2.10630 2.07620 2.10570 2.10128 1.92901 2.14361 2.21055 2.08122 2.09648 2.10548 2.00131 2.12518 2.15669 -1.31414 0.80738 2.83481 -3.06617 -0.00799 1.01795 -3.12856 -1.07041 -2.02097 0.11570 2.17386 0.01228 -3.13409 3.06056 -0.08582 0.00138 -3.13611 -0.01063 3.13597 0.00571 -3.14007 -1.19315 2.91817 0.90487 3.00921 0.83734 -1.17596 0.87079 -1.30108 2.96881 -1.21071 2.98169 0.88317 0.87542 -1.21536 2.96930 3.06243 0.97165 -1.12687 3.09600 -0.04066 1.01253 -2.12413 -1.16098 1.98554 2.98048 -1.17284 0.85160 -1.13518 0.99469 3.01913 0.90751 3.03737 -1.22137 1.11009 -1.03580 -3.04830 -1.02423 3.11306 1.10056 -3.05519 1.08211 -0.93039 0.00183 -3.13523 3.13860 0.00154 3.13339 -0.00144 -0.00371 -3.13855 3.06207 -1.12696 0.96906 -1.07799 1.01616 3.11218 0.94301 3.03716 -1.15000 -3.13595 0.00415 0.00146 3.14156 0.00281 -3.13743 3.13752 -0.00271 3.13920 -0.00248 -0.00089 3.14061 -3.14125 0.00043 -0.00102 3.14066 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 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0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 3.35015 3.31704 2.69977 1.83661 2.56965 2.75311 2.54803 2.50441 2.49958 2.56561 2.92443 2.93605 2.90530 2.89354 2.05893 2.06916 2.05488 2.06241 2.90057 2.07135 2.06743 2.65208 2.64865 2.89724 2.07306 2.07018 2.63280 2.62606 2.04116 2.06613 2.06643 2.06913 2.62259 2.04264 2.62362 2.04485 2.03945 2.03925 1.87866 2.10850 1.90497 2.26604 1.79419 1.79524 1.89561 1.88668 1.86186 1.95223 1.97504 1.88842 1.97888 1.92158 1.86175 1.92957 1.90555 1.86153 1.95248 1.86733 1.89983 1.94654 1.89040 1.90651 1.97851 1.91141 1.89326 1.90338 1.91286 1.86076 2.18555 2.07103 2.02660 1.98934 1.90725 1.89352 1.91232 1.90388 1.85249 2.14656 2.00006 2.13656 2.14274 2.05365 2.08677 1.94004 1.95219 1.93529 1.87368 1.88175 1.87771 2.07876 2.09812 2.10630 2.07619 2.10571 2.10129 1.92901 2.14359 2.21058 2.08121 2.09647 2.10550 2.00130 2.12518 2.15670 -1.31414 0.80737 2.83478 -3.06621 -0.00792 1.01776 -3.12882 -1.07063 -2.02129 0.11531 2.17351 0.01231 -3.13414 3.06070 -0.08575 0.00124 -3.13611 -0.01073 3.13595 0.00586 -3.14006 -1.19298 2.91831 0.90500 3.00934 0.83744 -1.17587 0.87098 -1.30092 2.96896 -1.21056 2.98191 0.88336 0.87558 -1.21513 2.96950 3.06259 0.97187 -1.12668 3.09602 -0.04068 1.01255 -2.12416 -1.16092 1.98556 2.98067 -1.17266 0.85179 -1.13495 0.99490 3.01936 0.90774 3.03760 -1.22113 1.11010 -1.03579 -3.04830 -1.02423 3.11307 1.10056 -3.05518 1.08211 -0.93040 0.00178 -3.13527 3.13860 0.00155 3.13343 -0.00139 -0.00371 -3.13854 3.06184 -1.12719 0.96883 -1.07822 1.01594 3.11196 0.94279 3.03694 -1.15022 -3.13595 0.00414 0.00146 3.14155 0.00280 -3.13742 3.13751 -0.00272 3.13920 -0.00248 -0.00089 3.14062 -3.14125 0.00043 -0.00102 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001133 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.768847e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7728 1.7553 1.4287 0.9719 1.3598 1.4569 1.3484 1.3253 1.3227 1.3577 1.5475 1.5537 1.5374 1.5312 1.0895 1.095 1.0874 1.0914 1.5349 1.0961 1.094 1.4034 1.4016 1.5331 1.097 1.0955 1.3932 1.3897 1.0801 1.0934 1.0935 1.0949 1.3878 1.0809 1.3884 1.0821 1.0792 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 37 107.639 120.807 109.1469 129.8352 102.7989 102.8589 108.6116 108.096 106.6767 111.8558 113.1591 108.2017 113.3812 110.0974 106.6724 110.5558 109.1808 106.6568 111.869 106.9916 108.851 111.5308 108.311 109.2329 113.3604 109.515 108.4761 109.0559 109.5988 106.6138 125.2232 118.6609 116.1154 113.9812 109.277 108.4907 109.5678 109.0845 106.1396 122.9892 114.5944 122.4159 122.7702 117.666 119.5626 111.1567 111.8525 110.8843 107.3537 107.8159 107.5847 119.1052 120.2124 120.6823 118.9576 120.6478 120.3946 110.5242 122.8197 126.6555 119.2453 120.1194 120.6353 114.6667 121.7636 123.5692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -75.2947 46.2592 162.4229 -175.6788 -0.4577 58.3242 -179.2534 -61.3297 -115.7931 6.6292 124.5529 0.7038 -179.5701 175.357 -4.9169 0.0792 -179.6861 -0.609 179.6779 0.3269 -179.9127 -68.3622 167.1988 51.8454 172.415 47.9759 -67.3774 49.8929 -74.5462 170.1005 -69.3689 170.8383 50.6019 50.1579 -69.635 170.1286 175.4644 55.6716 -64.5648 177.3877 -2.3299 58.0138 -121.7038 -66.5192 113.7632 170.7689 -67.1989 48.7933 -65.0409 56.9913 172.9835 51.9963 174.0285 -69.9793 63.6033 -59.3473 -174.655 -58.6843 178.3651 63.0574 -175.0493 62.0001 -53.3076 0.1047 -179.6356 179.8287 0.0884 179.5303 -0.0826 -0.2128 -179.8257 175.4437 -64.5703 55.5228 -61.7644 58.2216 178.3148 54.0306 174.0166 -65.8903 -179.6767 0.2377 0.0838 179.9981 0.1608 -179.7613 179.7666 -0.1554 179.8627 -0.1422 -0.0512 179.9438 -179.9806 0.0244 -0.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454213478 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.576224 9.221926 6.327499 6.545348 6.941642 6.886476 5.652340 4.144208 6.544953 3.516833 6.163549 2.180816 6.163717 7.101262 1.093354 7.067132 7.905894 6.509479 7.880402 7.103659 3.886034 4.244775 6.515199 7.564562 3.781305 4.324652 2.525612 2.469209 6.517844 7.396590 0.000000 4.195639 8.525406 5.258528 4.972148 5.558220 5.382459 4.363359 2.878502 4.999531 2.889406 5.017485 2.189603 4.994990 6.162379 1.093512 6.085430 7.084920 4.858575 7.040036 5.738233 2.338390 3.016608 4.875096 6.062634 3.232771 3.889202 2.513668 3.078052 5.391816 6.515191 1.761933 0.000000 4.095576 7.576869 5.674816 6.079353 6.713259 6.908312 4.770340 3.467848 5.713313 2.806755 4.913159 2.178598 4.656863 5.878368 1.094941 5.425650 6.515384 6.214601 6.304908 7.141253 3.063052 4.014325 5.537296 6.679469 2.592241 3.785397 3.078497 2.541469 6.079430 6.376424 1.768298 1.765822 0.000000 2.759552 2.860974 5.803458 6.540936 7.547564 8.437899 4.760786 5.226706 5.192764 5.299369 3.423839 6.419154 2.150597 3.849349 6.358610 1.080918 3.393821 7.183723 2.150666 8.567220 4.949935 6.295691 4.675090 5.401171 4.404526 5.764075 7.316649 6.769671 6.609583 4.929468 7.336812 6.382259 5.615619 0.000000 5.623498 2.876757 4.584683 6.879183 7.200117 9.031773 4.681716 5.716888 5.573164 5.480659 3.426279 6.905172 3.855146 2.152934 7.747777 3.392913 1.082089 8.078817 2.149115 8.499563 6.255718 6.528704 5.884575 5.261960 4.952025 5.080791 7.526755 6.986379 5.497131 2.474183 8.729211 8.011616 7.395886 4.289270 0.000000 4.288148 9.084018 4.886059 2.135473 3.234807 2.149149 3.973779 3.884823 2.875660 5.367608 5.016267 5.914702 5.181510 6.261952 5.712919 6.474288 7.377390 1.079230 7.456820 3.153214 3.375083 3.683584 2.538163 3.627299 5.801611 5.987266 5.826484 6.996895 4.554872 6.503123 6.488638 4.758662 6.069316 6.856978 8.326822 0.000000 7.366383 11.009478 4.682173 3.138412 2.103946 2.151286 4.987946 4.972735 4.479235 6.111415 6.490828 6.494827 7.443566 7.185774 7.066159 8.783857 8.561318 3.138041 9.268694 1.079126 5.355521 4.038566 5.193344 4.797046 7.038106 6.099442 5.802666 7.391426 3.747203 6.768037 7.636426 6.424120 7.857896 9.547792 9.186474 4.166454 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412133 0.1610330 0.1470285 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= 570 570 570 570 570 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 1842.0209325068 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 -0.0450762015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1844.3101488143 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 -0.0452258650 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1844.1741230483 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 -0.0451846474 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1844.2578992945 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 -0.0452597762 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1843.6232826235 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 -0.0451596238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.3127780270 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 -0.0453056262 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1844.7739048206 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 -0.0452550127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.1569654219 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 -0.0452811119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.3324923748 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 -0.0453029233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.2946041612 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 -0.0453079298 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.3268953059 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 -0.0453124033 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.3508967234 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 -0.0453144321 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.72D-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= 570 570 570 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32166944346 -1703.51186942210 -0.190199978640 -1703.85723189205 -0.345362469951 -1703.88029948723 -0.023067595176 -1703.89702359465 -0.016724107423 -1703.89777956106 -0.000755966410 -1703.89787909838 -0.000099537313 -1703.89788910819 -0.000010009810 -1703.89788990192 -0.000000793729 -1703.89789003956 -0.000000137648 -1703.89789004421 -0.000000004643 -1703.89789004629 -0.000000002079 -1703.89789004651 -0.000000000223 -1703.89789004641 0.000000000095 -1703.89789004654 -0.000000000124 -1703.89789004634 0.000000000195 -1703.89789005 16 1.698966888460e+03 -7.727166243464e+03 2.465653089310e+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. 1.97441855e-01 5.89944485e-03 1.75713098e-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 0.004149082 -0.005012036 -0.013088334 -0.004218086 0.013997099 -0.000865646 0.000090690 -0.002777718 0.012836749 -0.003581027 0.010102112 -0.005478371 -0.000953451 0.003509565 0.019009591 0.003899255 -0.013540749 -0.006710693 -0.000057765 0.003792232 -0.009216090 0.002886266 -0.003708031 -0.002259425 -0.005335216 0.004193607 -0.003453445 0.000180261 0.002157549 0.002177808 -0.000379107 -0.000366086 0.001099423 0.002427224 0.000062425 0.001982052 -0.001944586 0.002310136 0.003869595 -0.000578162 -0.000949975 0.005125347 0.001503738 -0.000514846 -0.003322927 0.000140625 0.002727661 -0.004444259 -0.001473310 0.001316437 0.005070264 -0.001590902 0.004453636 -0.016494497 0.002145589 -0.006106926 0.000230325 0.004242996 -0.013799111 0.009821532 -0.000980004 0.000510329 0.000165862 -0.001342134 -0.000408122 0.000931429 0.000820476 0.000228157 -0.000162347 0.000408899 0.000024762 0.001902422 -0.000645191 0.000987866 -0.000748571 -0.001180790 -0.000322352 0.001216565 0.000128089 -0.001796435 0.000796905 0.001191431 0.001362529 0.000844095 -0.000418533 -0.002174545 0.000388706 0.000621519 -0.001864134 0.000117945 0.002241447 -0.000464481 -0.000324927 -0.001289424 -0.001448012 -0.000783498 -0.000661198 0.002133420 -0.000808832 -0.000051630 0.000267536 -0.000433829 -0.000413820 0.000947035 0.000581323 -0.000055677 0.000523868 -0.000064786 0.000072424 -0.000354405 0.000492539 0.019009591 0.004630675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90105577098 -1703.90105622275 -0.000000451768 -1703.90105622366 -0.000000000909 -1703.90105622702 -0.000000003364 -1703.90105622738 -0.000000000362 -1703.90105622744 -0.000000000053 -1703.90105622741 0.000000000025 -1703.90105622723 0.000000000181 -1703.90105623 8 1.698390273119e+03 -7.700018252250e+03 2.452421340613e+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) PT124167.800S Tue Jul 13 02:46:29 2021 1.81788383e-01 -1.82558672e-02 1.70925494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9010562 5.373E-9 4.69E-6 3.5712665,-8.3276012,4.7563347,1.4865405,1.1709059,-1.5279012 C01 [X(C14H17Cl2N3O1)] -0.0972612 0.1666238 -0.1592877 -0.000001856 -0.000003113 0.000006152 -0.000002062 0.000005689 0.000000087 0.000004955 0.000003991 -0.000005526 0.000010159 -0.000014253 0.000004263 -0.000007725 -0.000004406 -0.000013868 -0.000014959 0.000012011 0.000005559 -0.000001688 -0.000001109 0.000009069 -0.000003356 0.000000771 -0.000002371 -0.000002969 0.000004615 0.000000242 0.000000126 -0.000000248 -0.000002160 -0.000002267 -0.000002815 -0.000001387 0.000000375 0.000000363 0.000002321 -0.000001724 -0.000002020 0.000003244 -0.000000828 -0.000002435 -0.000001492 0.000000269 0.000000284 -0.000004218 -0.000000686 0.000005460 -0.000010158 -0.000002932 0.000008631 0.000000103 0.000005430 -0.000007626 0.000008490 0.000003545 -0.000014417 0.000006298 0.000009936 0.000014684 -0.000005791 0.000003399 -0.000001159 -0.000000008 -0.000000722 0.000001903 0.000001060 0.000003168 0.000001013 -0.000002552 -0.000000187 0.000000358 -0.000001512 0.000001014 -0.000000600 0.000001204 0.000000412 -0.000000772 -0.000000308 0.000000329 0.000000244 -0.000001084 0.000000551 -0.000001265 -0.000001061 0.000000941 -0.000004568 0.000002280 0.000001193 -0.000000771 0.000001263 -0.000000969 0.000001501 -0.000000113 0.000001292 0.000000524 0.000000391 -0.000001089 -0.000000583 -0.000000255 -0.000000780 0.000000353 0.000002893 0.000000611 -0.000001409 -0.000000117 -0.000000954 0.000001149 -0.000001533 0.000000047 0.000000028 0.000000595 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF13 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 CONF13 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/CONF13/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 1.7728 1.7553 1.4287 0.9719 1.3598 1.4569 1.3484 1.3253 1.3227 1.3577 1.5475 1.5537 1.5374 1.5312 1.0895 1.095 1.0874 1.0914 1.5349 1.0961 1.094 1.4034 1.4016 1.5331 1.097 1.0955 1.3932 1.3897 1.0801 1.0934 1.0935 1.0949 1.3878 1.0809 1.3884 1.0821 1.0792 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 37 107.639 120.807 109.1469 129.8352 102.7989 102.8589 108.6116 108.096 106.6767 111.8558 113.1591 108.2017 113.3812 110.0974 106.6724 110.5558 109.1808 106.6568 111.869 106.9916 108.851 111.5308 108.311 109.2329 113.3604 109.515 108.4761 109.0559 109.5988 106.6138 125.2232 118.6609 116.1154 113.9812 109.277 108.4907 109.5678 109.0845 106.1396 122.9892 114.5944 122.4159 122.7702 117.666 119.5626 111.1567 111.8525 110.8843 107.3537 107.8159 107.5847 119.1052 120.2124 120.6823 118.9576 120.6478 120.3946 110.5242 122.8197 126.6555 119.2453 120.1194 120.6353 114.6667 121.7636 123.5692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -75.2947 46.2592 162.4229 -175.6788 -0.4577 58.3242 -179.2534 -61.3297 -115.7931 6.6292 124.5529 0.7038 -179.5701 175.357 -4.9169 0.0792 -179.6861 -0.609 179.6779 0.3269 -179.9127 -68.3622 167.1988 51.8454 172.415 47.9759 -67.3774 49.8929 -74.5462 170.1005 -69.3689 170.8383 50.6019 50.1579 -69.635 170.1286 175.4644 55.6716 -64.5648 177.3877 -2.3299 58.0138 -121.7038 -66.5192 113.7632 170.7689 -67.1989 48.7933 -65.0409 56.9913 172.9835 51.9963 174.0285 -69.9793 63.6033 -59.3473 -174.655 -58.6843 178.3651 63.0574 -175.0493 62.0001 -53.3076 0.1047 -179.6356 179.8287 0.0884 179.5303 -0.0826 -0.2128 -179.8257 175.4437 -64.5703 55.5228 -61.7644 58.2216 178.3148 54.0306 174.0166 -65.8903 -179.6767 0.2377 0.0838 179.9981 0.1608 -179.7613 179.7666 -0.1554 179.8627 -0.1422 -0.0512 179.9438 -179.9806 0.0244 -0.0583 179.9467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00219 0.00284 0.00325 0.00373 0.00538 0.00875 0.00914 0.01337 0.01715 0.01736 0.01811 0.02111 0.02333 0.02409 0.02522 0.02677 0.03003 0.03416 0.03689 0.03748 0.03832 0.03878 0.03931 0.04046 0.04147 0.04337 0.04573 0.04645 0.05041 0.05675 0.05832 0.07109 0.07233 0.07258 0.07548 0.07945 0.08105 0.08256 0.10161 0.10877 0.11111 0.11339 0.11622 0.11754 0.12073 0.12257 0.12649 0.13190 0.14081 0.15005 0.15910 0.16063 0.17761 0.18269 0.18336 0.19345 0.19516 0.19884 0.20909 0.21233 0.22185 0.22366 0.22990 0.24097 0.24135 0.25468 0.26028 0.26231 0.26704 0.28047 0.29778 0.30177 0.31159 0.32057 0.32158 0.32489 0.32899 0.32938 0.33100 0.33291 0.33874 0.33989 0.34087 0.34406 0.35071 0.35619 0.36145 0.36483 0.36789 0.36856 0.37078 0.37610 0.39736 0.40289 0.41865 0.43875 0.45797 0.46448 0.47976 0.49176 0.50479 0.51597 0.59870 0.62653 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00027952 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35017 3.31702 2.69980 1.83661 2.56968 2.75309 2.54804 2.50442 2.49961 2.56563 2.92442 2.93605 2.90530 2.89355 2.05893 2.06917 2.05488 2.06241 2.90057 2.07136 2.06743 2.65208 2.64866 2.89723 2.07307 2.07019 2.63281 2.62606 2.04116 2.06614 2.06644 2.06914 2.62259 2.04264 2.62363 2.04485 2.03945 2.03925 1.87865 2.10848 1.90497 2.26605 1.79418 1.79523 1.89563 1.88663 1.86186 1.95225 1.97500 1.88848 1.97888 1.92156 1.86178 1.92956 1.90557 1.86151 1.95248 1.86736 1.89981 1.94658 1.89038 1.90647 1.97851 1.91140 1.89326 1.90338 1.91286 1.86076 2.18556 2.07102 2.02660 1.98935 1.90724 1.89352 1.91232 1.90388 1.85248 2.14657 2.00005 2.13656 2.14274 2.05366 2.08676 1.94005 1.95219 1.93530 1.87368 1.88174 1.87771 2.07878 2.09810 2.10630 2.07620 2.10570 2.10128 1.92901 2.14361 2.21055 2.08122 2.09648 2.10548 2.00131 2.12518 2.15669 -1.31414 0.80738 2.83481 -3.06617 -0.00799 1.01795 -3.12856 -1.07041 -2.02097 0.11570 2.17386 0.01228 -3.13409 3.06056 -0.08582 0.00138 -3.13611 -0.01063 3.13597 0.00571 -3.14007 -1.19315 2.91817 0.90487 3.00921 0.83734 -1.17596 0.87079 -1.30108 2.96881 -1.21071 2.98169 0.88317 0.87542 -1.21536 2.96930 3.06243 0.97165 -1.12687 3.09600 -0.04066 1.01253 -2.12413 -1.16098 1.98554 2.98048 -1.17284 0.85160 -1.13518 0.99469 3.01913 0.90751 3.03737 -1.22137 1.11009 -1.03580 -3.04830 -1.02423 3.11306 1.10056 -3.05519 1.08211 -0.93039 0.00183 -3.13523 3.13860 0.00154 3.13339 -0.00144 -0.00371 -3.13855 3.06207 -1.12696 0.96906 -1.07799 1.01616 3.11218 0.94301 3.03716 -1.15000 -3.13595 0.00415 0.00146 3.14156 0.00281 -3.13743 3.13752 -0.00271 3.13920 -0.00248 -0.00089 3.14061 -3.14125 0.00043 -0.00102 3.14066 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00004 -0.00005 -0.00009 -0.00008 0.00007 -0.00018 -0.00024 -0.00023 -0.00037 -0.00043 -0.00042 -0.00002 -0.00005 0.00015 0.00012 -0.00010 -0.00001 -0.00004 -0.00001 0.00009 0.00000 0.00009 0.00005 0.00005 0.00004 0.00000 -0.00000 0.00011 0.00008 0.00007 0.00016 0.00020 0.00020 0.00016 0.00021 0.00020 0.00015 0.00020 0.00019 0.00002 -0.00004 0.00000 -0.00005 0.00006 0.00000 0.00027 0.00026 0.00026 0.00033 0.00033 0.00033 0.00031 0.00030 0.00030 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 -0.00006 -0.00005 -0.00000 0.00000 0.00005 0.00006 -0.00000 0.00001 -0.00028 -0.00028 -0.00028 -0.00026 -0.00026 -0.00026 -0.00027 -0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00004 -0.00005 -0.00009 -0.00008 0.00007 -0.00018 -0.00024 -0.00023 -0.00037 -0.00043 -0.00042 -0.00002 -0.00005 0.00015 0.00012 -0.00010 -0.00001 -0.00004 -0.00001 0.00009 0.00000 0.00009 0.00005 0.00005 0.00004 0.00000 -0.00000 0.00011 0.00008 0.00007 0.00016 0.00020 0.00020 0.00016 0.00021 0.00020 0.00015 0.00020 0.00019 0.00002 -0.00004 0.00000 -0.00005 0.00006 0.00000 0.00027 0.00026 0.00026 0.00033 0.00033 0.00033 0.00031 0.00030 0.00030 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 -0.00006 -0.00005 -0.00000 0.00000 0.00005 0.00006 -0.00000 0.00001 -0.00028 -0.00028 -0.00028 -0.00026 -0.00026 -0.00026 -0.00027 -0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 3.35015 3.31706 2.69977 1.83662 2.56964 2.75310 2.54803 2.50440 2.49958 2.56561 2.92442 2.93605 2.90530 2.89354 2.05893 2.06917 2.05489 2.06241 2.90058 2.07135 2.06743 2.65208 2.64866 2.89724 2.07307 2.07018 2.63281 2.62607 2.04116 2.06614 2.06643 2.06914 2.62259 2.04263 2.62362 2.04485 2.03945 2.03925 1.87867 2.10848 1.90498 2.26606 1.79419 1.79523 1.89562 1.88669 1.86187 1.95222 1.97504 1.88841 1.97890 1.92160 1.86176 1.92955 1.90554 1.86151 1.95249 1.86734 1.89982 1.94653 1.89041 1.90649 1.97852 1.91141 1.89326 1.90337 1.91287 1.86076 2.18555 2.07103 2.02660 1.98934 1.90726 1.89352 1.91231 1.90388 1.85248 2.14655 2.00006 2.13658 2.14274 2.05366 2.08677 1.94004 1.95220 1.93530 1.87368 1.88174 1.87771 2.07875 2.09813 2.10631 2.07619 2.10570 2.10129 1.92900 2.14360 2.21057 2.08120 2.09647 2.10552 2.00130 2.12518 2.15670 -1.31418 0.80733 2.83473 -3.06626 -0.00792 1.01777 -3.12881 -1.07064 -2.02134 0.11527 2.17344 0.01226 -3.13414 3.06071 -0.08569 0.00128 -3.13613 -0.01067 3.13596 0.00579 -3.14007 -1.19306 2.91822 0.90492 3.00925 0.83734 -1.17596 0.87091 -1.30100 2.96889 -1.21056 2.98189 0.88337 0.87558 -1.21515 2.96951 3.06258 0.97185 -1.12668 3.09602 -0.04070 1.01254 -2.12418 -1.16092 1.98555 2.98075 -1.17258 0.85187 -1.13484 0.99501 3.01946 0.90782 3.03767 -1.22106 1.11013 -1.03577 -3.04827 -1.02420 3.11309 1.10058 -3.05515 1.08214 -0.93036 0.00177 -3.13528 3.13860 0.00155 3.13344 -0.00138 -0.00371 -3.13854 3.06179 -1.12724 0.96878 -1.07826 1.01589 3.11192 0.94274 3.03689 -1.15027 -3.13595 0.00414 0.00146 3.14155 0.00281 -3.13742 3.13751 -0.00272 3.13920 -0.00248 -0.00089 3.14062 -3.14126 0.00043 -0.00102 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001457 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.595143e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7728 1.7553 1.4287 0.9719 1.3598 1.4569 1.3484 1.3253 1.3227 1.3577 1.5475 1.5537 1.5374 1.5312 1.0895 1.095 1.0874 1.0914 1.5349 1.0961 1.094 1.4034 1.4016 1.5331 1.097 1.0955 1.3932 1.3897 1.0801 1.0934 1.0935 1.0949 1.3878 1.0809 1.3884 1.0821 1.0792 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 37 107.639 120.807 109.1469 129.8352 102.7989 102.8589 108.6116 108.096 106.6767 111.8558 113.1591 108.2017 113.3812 110.0974 106.6724 110.5558 109.1808 106.6568 111.869 106.9916 108.851 111.5308 108.311 109.2329 113.3604 109.515 108.4761 109.0559 109.5988 106.6138 125.2232 118.6609 116.1154 113.9812 109.277 108.4907 109.5678 109.0845 106.1396 122.9892 114.5944 122.4159 122.7702 117.666 119.5626 111.1567 111.8525 110.8843 107.3537 107.8159 107.5847 119.1052 120.2124 120.6823 118.9576 120.6478 120.3946 110.5242 122.8197 126.6555 119.2453 120.1194 120.6353 114.6667 121.7636 123.5692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -75.2947 46.2592 162.4229 -175.6788 -0.4577 58.3242 -179.2534 -61.3297 -115.7931 6.6292 124.5529 0.7038 -179.5701 175.357 -4.9169 0.0792 -179.6861 -0.609 179.6779 0.3269 -179.9127 -68.3622 167.1988 51.8454 172.415 47.9759 -67.3774 49.8929 -74.5462 170.1005 -69.3689 170.8383 50.6019 50.1579 -69.635 170.1286 175.4644 55.6716 -64.5648 177.3877 -2.3299 58.0138 -121.7038 -66.5192 113.7632 170.7689 -67.1989 48.7933 -65.0409 56.9913 172.9835 51.9963 174.0285 -69.9793 63.6033 -59.3473 -174.655 -58.6843 178.3651 63.0574 -175.0493 62.0001 -53.3076 0.1047 -179.6356 179.8287 0.0884 179.5303 -0.0826 -0.2128 -179.8257 175.4437 -64.5703 55.5228 -61.7644 58.2216 178.3148 54.0306 174.0166 -65.8903 -179.6767 0.2377 0.0838 179.9981 0.1608 -179.7613 179.7666 -0.1554 179.8627 -0.1422 -0.0512 179.9438 -179.9806 0.0244 -0.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1845.3508967234 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 -0.0453144321 0.000000 5.367372 0.000000 4.659768 6.610241 0.000000 4.400006 8.225697 2.971611 0.000000 5.571123 8.936460 2.847409 1.359816 0.000000 5.974474 10.340846 4.820721 2.195071 2.258647 0.000000 3.263610 6.111580 1.428673 2.494533 3.022992 4.485549 0.000000 3.301317 6.891467 2.418099 2.923132 3.418475 4.330880 1.547534 0.000000 3.378221 6.787855 2.415364 1.456873 2.449652 3.617417 1.553689 2.568849 0.000000 3.938610 6.646047 3.036981 4.409803 4.706412 5.725136 2.572967 1.531199 3.942733 0.000000 2.796764 4.575993 2.380210 3.812704 4.464495 5.892330 1.537417 2.574864 2.503969 3.005056 0.000000 4.874278 7.905412 4.353238 5.291082 5.505469 6.110474 3.941926 2.562102 5.130802 1.534916 4.501274 0.000000 1.772832 4.012527 3.731276 4.524202 5.444921 6.490484 2.611922 3.216446 3.188352 3.572770 1.403420 4.887903 0.000000 4.056108 4.016371 2.623850 4.792431 5.175481 6.918534 2.528875 3.649523 3.523754 3.722158 1.401610 5.244036 2.380296 0.000000 4.558908 8.269861 5.376016 5.655027 6.135928 6.251694 4.612769 3.135858 5.528851 2.572820 5.083680 1.533147 5.087695 6.064212 0.000000 2.672067 2.717962 4.815812 5.855757 6.750001 7.857864 3.890786 4.521087 4.464619 4.596658 2.450908 5.865988 1.393221 2.768460 6.038913 0.000000 4.541804 2.730272 4.006139 6.066767 6.529951 8.217679 3.833629 4.840810 4.712541 4.712913 2.450339 6.167029 2.773064 1.389651 6.889741 2.411902 0.000000 4.729788 9.174203 4.228939 1.348365 2.206797 1.322734 3.585588 3.578873 2.541118 5.080865 4.848828 5.671786 5.304010 5.974449 5.732027 6.650209 7.201751 0.000000 3.981506 1.755292 4.912549 6.506707 7.204745 8.619593 4.356407 5.184699 5.085154 5.074620 2.820732 6.431827 2.397518 2.393099 6.867924 1.387815 1.388366 7.481297 0.000000 6.340739 10.148869 4.077461 2.098554 1.325282 1.357674 4.146112 4.181163 3.495539 5.465409 5.631450 5.967933 6.493726 6.442905 6.438042 7.844274 7.799660 2.095766 8.408235 0.000000 2.624268 7.009594 3.352064 3.056766 3.876336 4.272799 2.177317 1.089541 2.720741 2.168691 2.942403 2.859282 3.120830 4.225537 2.858354 4.437934 5.282029 3.369428 5.356125 4.463391 0.000000 4.230632 7.916092 2.559323 2.619274 2.794064 3.609372 2.136840 1.094959 2.823111 2.155273 3.478830 2.740146 4.248456 4.439081 3.397950 5.576973 5.723039 3.156938 6.190976 3.350837 1.752129 0.000000 2.627772 6.627149 3.364957 2.056895 3.313713 3.913780 2.199195 2.910349 1.087397 4.271429 2.722031 5.379967 2.892028 3.927893 5.491380 4.136107 4.925778 2.641115 4.998266 4.141519 2.647955 3.340788 0.000000 4.044463 6.646831 2.570750 2.083526 2.748286 4.203082 2.161143 3.490408 1.091382 4.725402 2.748807 6.024106 3.533262 3.410681 6.535232 4.614420 4.520074 3.240079 5.017092 3.903641 3.761119 3.732993 1.776347 0.000000 3.445721 5.756188 3.543840 4.984289 5.467297 6.478695 2.873196 2.160409 4.239775 1.096114 2.726890 2.157785 2.959860 3.407053 2.803004 3.774084 4.136918 5.668762 4.282907 6.311155 2.481495 3.058882 4.382506 4.959411 0.000000 4.731113 6.666095 2.639215 4.678157 4.711402 6.077451 2.713431 2.145519 4.207555 1.094037 3.129675 2.163201 4.005815 3.455412 3.503845 4.927590 4.483095 5.538629 5.117825 5.573875 3.054255 2.533488 4.752625 4.806493 1.756167 0.000000 5.577257 8.778234 4.376795 5.128824 5.121382 5.648378 4.183776 2.799133 5.251489 2.161298 5.043863 1.097020 5.614533 5.767945 2.163468 6.701146 6.828881 5.442086 7.233591 5.417762 3.219733 2.528225 5.631427 6.140413 3.061912 2.501680 0.000000 5.599042 7.976998 4.964499 6.281372 6.419682 7.158114 4.708635 3.487274 6.028982 2.150035 5.057614 1.095495 5.431543 5.583581 2.156142 6.225586 6.357659 6.738283 6.641194 6.930578 3.855093 3.721010 6.307503 6.850145 2.489171 2.433412 1.752626 0.000000 5.183808 7.539120 0.971891 2.509652 2.020671 4.119245 1.956315 2.689709 2.452110 3.525296 3.211242 4.634134 4.491128 3.561391 5.630247 5.659287 4.942102 3.738285 5.832218 3.222183 3.581577 2.433046 3.501552 2.621958 4.215670 3.177146 4.437406 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6.515384 6.214601 6.304908 7.141253 3.063052 4.014325 5.537296 6.679469 2.592241 3.785397 3.078497 2.541469 6.079430 6.376424 1.768298 1.765822 0.000000 2.759552 2.860974 5.803458 6.540936 7.547564 8.437899 4.760786 5.226706 5.192764 5.299369 3.423839 6.419154 2.150597 3.849349 6.358610 1.080918 3.393821 7.183723 2.150666 8.567220 4.949935 6.295691 4.675090 5.401171 4.404526 5.764075 7.316649 6.769671 6.609583 4.929468 7.336812 6.382259 5.615619 0.000000 5.623498 2.876757 4.584683 6.879183 7.200117 9.031773 4.681716 5.716888 5.573164 5.480659 3.426279 6.905172 3.855146 2.152934 7.747777 3.392913 1.082089 8.078817 2.149115 8.499563 6.255718 6.528704 5.884575 5.261960 4.952025 5.080791 7.526755 6.986379 5.497131 2.474183 8.729211 8.011616 7.395886 4.289270 0.000000 4.288148 9.084018 4.886059 2.135473 3.234807 2.149149 3.973779 3.884823 2.875660 5.367608 5.016267 5.914702 5.181510 6.261952 5.712919 6.474288 7.377390 1.079230 7.456820 3.153214 3.375083 3.683584 2.538163 3.627299 5.801611 5.987266 5.826484 6.996895 4.554872 6.503123 6.488638 4.758662 6.069316 6.856978 8.326822 0.000000 7.366383 11.009478 4.682173 3.138412 2.103946 2.151286 4.987946 4.972735 4.479235 6.111415 6.490828 6.494827 7.443566 7.185774 7.066159 8.783857 8.561318 3.138041 9.268694 1.079126 5.355521 4.038566 5.193344 4.797046 7.038106 6.099442 5.802666 7.391426 3.747203 6.768037 7.636426 6.424120 7.857896 9.547792 9.186474 4.166454 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412133 0.1610330 0.1470285 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.72D-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= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90105622730 -1703.90105623 1 1.698390272170e+03 -7.700018254875e+03 2.452421344186e+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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.54% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.56D+02 7.41D+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= 5.14D+01 9.63D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 5.18D-01 6.79D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.05D-03 5.19D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 8.13D-06 2.79D-04. 102 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.44D-08 1.13D-05. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.90D-11 2.97D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.49D-14 1.44D-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 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.052 -7.532 165.149 -4.673 15.672 191.718 380.517 -11.722 233.904 -6.670 39.869 332.406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95288.700S Tue Jul 13 04:37:25 2021 1.81788007e-01 -1.82554208e-02 1.70926424e-01 2.79052013e+02 -7.53193793e+00 1.65149192e+02 -4.67274948e+00 1.56718865e+01 1.91717622e+02 -2.4653 -0.7103 -0.0027 -0.0024 -0.0021 2.6375 28.2052 32.3352 43.3923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2048 32.3347 43.3919 52.0720 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-0.000001530 0.000000046 0.000000030 0.000000595 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/CONF13/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 CONF13 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 1845.3508967234 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 -0.0453144321 0.000000 5.367372 0.000000 4.659768 6.610241 0.000000 4.400006 8.225697 2.971611 0.000000 5.571123 8.936460 2.847409 1.359816 0.000000 5.974474 10.340846 4.820721 2.195071 2.258647 0.000000 3.263610 6.111580 1.428673 2.494533 3.022992 4.485549 0.000000 3.301317 6.891467 2.418099 2.923132 3.418475 4.330880 1.547534 0.000000 3.378221 6.787855 2.415364 1.456873 2.449652 3.617417 1.553689 2.568849 0.000000 3.938610 6.646047 3.036981 4.409803 4.706412 5.725136 2.572967 1.531199 3.942733 0.000000 2.796764 4.575993 2.380210 3.812704 4.464495 5.892330 1.537417 2.574864 2.503969 3.005056 0.000000 4.874278 7.905412 4.353238 5.291082 5.505469 6.110474 3.941926 2.562102 5.130802 1.534916 4.501274 0.000000 1.772832 4.012527 3.731276 4.524202 5.444921 6.490484 2.611922 3.216446 3.188352 3.572770 1.403420 4.887903 0.000000 4.056108 4.016371 2.623850 4.792431 5.175481 6.918534 2.528875 3.649523 3.523754 3.722158 1.401610 5.244036 2.380296 0.000000 4.558908 8.269861 5.376016 5.655027 6.135928 6.251694 4.612769 3.135858 5.528851 2.572820 5.083680 1.533147 5.087695 6.064212 0.000000 2.672067 2.717962 4.815812 5.855757 6.750001 7.857864 3.890786 4.521087 4.464619 4.596658 2.450908 5.865988 1.393221 2.768460 6.038913 0.000000 4.541804 2.730272 4.006139 6.066767 6.529951 8.217679 3.833629 4.840810 4.712541 4.712913 2.450339 6.167029 2.773064 1.389651 6.889741 2.411902 0.000000 4.729788 9.174203 4.228939 1.348365 2.206797 1.322734 3.585588 3.578873 2.541118 5.080865 4.848828 5.671786 5.304010 5.974449 5.732027 6.650209 7.201751 0.000000 3.981506 1.755292 4.912549 6.506707 7.204745 8.619593 4.356407 5.184699 5.085154 5.074620 2.820732 6.431827 2.397518 2.393099 6.867924 1.387815 1.388366 7.481297 0.000000 6.340739 10.148869 4.077461 2.098554 1.325282 1.357674 4.146112 4.181163 3.495539 5.465409 5.631450 5.967933 6.493726 6.442905 6.438042 7.844274 7.799660 2.095766 8.408235 0.000000 2.624268 7.009594 3.352064 3.056766 3.876336 4.272799 2.177317 1.089541 2.720741 2.168691 2.942403 2.859282 3.120830 4.225537 2.858354 4.437934 5.282029 3.369428 5.356125 4.463391 0.000000 4.230632 7.916092 2.559323 2.619274 2.794064 3.609372 2.136840 1.094959 2.823111 2.155273 3.478830 2.740146 4.248456 4.439081 3.397950 5.576973 5.723039 3.156938 6.190976 3.350837 1.752129 0.000000 2.627772 6.627149 3.364957 2.056895 3.313713 3.913780 2.199195 2.910349 1.087397 4.271429 2.722031 5.379967 2.892028 3.927893 5.491380 4.136107 4.925778 2.641115 4.998266 4.141519 2.647955 3.340788 0.000000 4.044463 6.646831 2.570750 2.083526 2.748286 4.203082 2.161143 3.490408 1.091382 4.725402 2.748807 6.024106 3.533262 3.410681 6.535232 4.614420 4.520074 3.240079 5.017092 3.903641 3.761119 3.732993 1.776347 0.000000 3.445721 5.756188 3.543840 4.984289 5.467297 6.478695 2.873196 2.160409 4.239775 1.096114 2.726890 2.157785 2.959860 3.407053 2.803004 3.774084 4.136918 5.668762 4.282907 6.311155 2.481495 3.058882 4.382506 4.959411 0.000000 4.731113 6.666095 2.639215 4.678157 4.711402 6.077451 2.713431 2.145519 4.207555 1.094037 3.129675 2.163201 4.005815 3.455412 3.503845 4.927590 4.483095 5.538629 5.117825 5.573875 3.054255 2.533488 4.752625 4.806493 1.756167 0.000000 5.577257 8.778234 4.376795 5.128824 5.121382 5.648378 4.183776 2.799133 5.251489 2.161298 5.043863 1.097020 5.614533 5.767945 2.163468 6.701146 6.828881 5.442086 7.233591 5.417762 3.219733 2.528225 5.631427 6.140413 3.061912 2.501680 0.000000 5.599042 7.976998 4.964499 6.281372 6.419682 7.158114 4.708635 3.487274 6.028982 2.150035 5.057614 1.095495 5.431543 5.583581 2.156142 6.225586 6.357659 6.738283 6.641194 6.930578 3.855093 3.721010 6.307503 6.850145 2.489171 2.433412 1.752626 0.000000 5.183808 7.539120 0.971891 2.509652 2.020671 4.119245 1.956315 2.689709 2.452110 3.525296 3.211242 4.634134 4.491128 3.561391 5.630247 5.659287 4.942102 3.738285 5.832218 3.222183 3.581577 2.433046 3.501552 2.621958 4.215670 3.177146 4.437406 5.332757 0.000000 4.922055 4.869848 2.160178 4.763441 4.857830 6.824862 2.669516 3.829982 3.692176 3.890869 2.130044 5.377028 3.356938 1.080135 6.402905 3.848588 2.139847 6.041475 3.372506 6.150668 4.611223 4.402541 4.349839 3.467132 3.834859 3.354208 5.730090 5.685398 3.046004 0.000000 5.576224 9.221926 6.327499 6.545348 6.941642 6.886476 5.652340 4.144208 6.544953 3.516833 6.163549 2.180816 6.163717 7.101262 1.093354 7.067132 7.905894 6.509479 7.880402 7.103659 3.886034 4.244775 6.515199 7.564562 3.781305 4.324652 2.525612 2.469209 6.517844 7.396590 0.000000 4.195639 8.525406 5.258528 4.972148 5.558220 5.382459 4.363359 2.878502 4.999531 2.889406 5.017485 2.189603 4.994990 6.162379 1.093512 6.085430 7.084920 4.858575 7.040036 5.738233 2.338390 3.016608 4.875096 6.062634 3.232771 3.889202 2.513668 3.078052 5.391816 6.515191 1.761933 0.000000 4.095576 7.576869 5.674816 6.079353 6.713259 6.908312 4.770340 3.467848 5.713313 2.806755 4.913159 2.178598 4.656863 5.878368 1.094941 5.425650 6.515384 6.214601 6.304908 7.141253 3.063052 4.014325 5.537296 6.679469 2.592241 3.785397 3.078497 2.541469 6.079430 6.376424 1.768298 1.765822 0.000000 2.759552 2.860974 5.803458 6.540936 7.547564 8.437899 4.760786 5.226706 5.192764 5.299369 3.423839 6.419154 2.150597 3.849349 6.358610 1.080918 3.393821 7.183723 2.150666 8.567220 4.949935 6.295691 4.675090 5.401171 4.404526 5.764075 7.316649 6.769671 6.609583 4.929468 7.336812 6.382259 5.615619 0.000000 5.623498 2.876757 4.584683 6.879183 7.200117 9.031773 4.681716 5.716888 5.573164 5.480659 3.426279 6.905172 3.855146 2.152934 7.747777 3.392913 1.082089 8.078817 2.149115 8.499563 6.255718 6.528704 5.884575 5.261960 4.952025 5.080791 7.526755 6.986379 5.497131 2.474183 8.729211 8.011616 7.395886 4.289270 0.000000 4.288148 9.084018 4.886059 2.135473 3.234807 2.149149 3.973779 3.884823 2.875660 5.367608 5.016267 5.914702 5.181510 6.261952 5.712919 6.474288 7.377390 1.079230 7.456820 3.153214 3.375083 3.683584 2.538163 3.627299 5.801611 5.987266 5.826484 6.996895 4.554872 6.503123 6.488638 4.758662 6.069316 6.856978 8.326822 0.000000 7.366383 11.009478 4.682173 3.138412 2.103946 2.151286 4.987946 4.972735 4.479235 6.111415 6.490828 6.494827 7.443566 7.185774 7.066159 8.783857 8.561318 3.138041 9.268694 1.079126 5.355521 4.038566 5.193344 4.797046 7.038106 6.099442 5.802666 7.391426 3.747203 6.768037 7.636426 6.424120 7.857896 9.547792 9.186474 4.166454 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412133 0.1610330 0.1470285 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.72D-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= 570 570 570 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90105622744 -1703.90105623 1 1.698390273349e+03 -7.700018254200e+03 2.452421342333e+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. PT1033.599S Tue Jul 13 04:38:54 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9010562 RMSD=4.711e-09 Dipole=-0.0972613,0.1666241,-0.1592868 Quadrupole=3.5712664,-8.3276009,4.7563345,1.4865394,1.1709043,-1.5278983 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.0388539109 0.7053982641 -2.2785219816 0 -1.741575344 5.119108646 0.256943621 0 -0.1230443172 -1.0360901069 2.0427699895 0 -0.7266775589 -3.0372089109 -0.0694852334 0 -0.5276696987 -3.6938561191 1.1045294395 0 -0.0332337521 -5.0400995087 -0.6403622274 0 -0.0577164151 -0.7430295545 0.6460043126 0 1.3808501986 -1.0234626554 0.1492697629 0 -1.104503463 -1.6302432256 -0.0827190903 0 2.4179385329 -0.0447783621 0.7071191106 0 -0.477711526 0.7269536289 0.4835115231 0 3.8657168471 -0.4516517331 0.3999381593 0 -0.5006342778 1.4329239953 -0.7291995488 0 -0.868240042 1.4443645406 1.6225114627 0 4.2048781396 -0.4667793199 -1.0951468014 0 -0.8854909232 2.7696091039 -0.8080852789 0 -1.2545641977 2.7784052158 1.5753951364 0 -0.4164235503 -3.8579004707 -1.0933482573 0 -1.2595214246 3.4339609744 0.35155589 0 -0.1140190055 -4.8883190916 0.7063803796 0 1.4065321227 -1.0283509355 -0.9399579771 0 1.6329662455 -2.0384041015 0.4737161801 0 -1.2163783421 -1.3410454386 -1.1249668847 0 -2.0632406421 -1.5177697502 0.4264843763 0 2.2333264219 0.9559334976 0.2997370261 0 2.2789879404 0.0277412828 1.7898706813 0 4.0633124698 -1.4406559884 0.8315392557 0 4.5384891216 0.244366248 0.9128182836 0 -0.1392272005 -2.0029316352 2.1403847318 0 -0.8571498592 0.9259146378 2.5700228844 0 5.264201965 -0.6834821861 -1.2573043361 0 3.6305498115 -1.2246115378 -1.6351521806 0 3.9871509314 0.5029522774 -1.5546145492 0 -0.8899354331 3.2789980418 -1.7614410995 0 -1.546116072 3.3004270183 2.4772861903 0 -0.4883609453 -3.5564360984 -2.1271185926 0 0.1311683127 -5.6684132277 1.4105463082 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF13/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 CONF13 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 1845.3508967234 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 -0.0453144321 0.000000 5.367372 0.000000 4.659768 6.610241 0.000000 4.400006 8.225697 2.971611 0.000000 5.571123 8.936460 2.847409 1.359816 0.000000 5.974474 10.340846 4.820721 2.195071 2.258647 0.000000 3.263610 6.111580 1.428673 2.494533 3.022992 4.485549 0.000000 3.301317 6.891467 2.418099 2.923132 3.418475 4.330880 1.547534 0.000000 3.378221 6.787855 2.415364 1.456873 2.449652 3.617417 1.553689 2.568849 0.000000 3.938610 6.646047 3.036981 4.409803 4.706412 5.725136 2.572967 1.531199 3.942733 0.000000 2.796764 4.575993 2.380210 3.812704 4.464495 5.892330 1.537417 2.574864 2.503969 3.005056 0.000000 4.874278 7.905412 4.353238 5.291082 5.505469 6.110474 3.941926 2.562102 5.130802 1.534916 4.501274 0.000000 1.772832 4.012527 3.731276 4.524202 5.444921 6.490484 2.611922 3.216446 3.188352 3.572770 1.403420 4.887903 0.000000 4.056108 4.016371 2.623850 4.792431 5.175481 6.918534 2.528875 3.649523 3.523754 3.722158 1.401610 5.244036 2.380296 0.000000 4.558908 8.269861 5.376016 5.655027 6.135928 6.251694 4.612769 3.135858 5.528851 2.572820 5.083680 1.533147 5.087695 6.064212 0.000000 2.672067 2.717962 4.815812 5.855757 6.750001 7.857864 3.890786 4.521087 4.464619 4.596658 2.450908 5.865988 1.393221 2.768460 6.038913 0.000000 4.541804 2.730272 4.006139 6.066767 6.529951 8.217679 3.833629 4.840810 4.712541 4.712913 2.450339 6.167029 2.773064 1.389651 6.889741 2.411902 0.000000 4.729788 9.174203 4.228939 1.348365 2.206797 1.322734 3.585588 3.578873 2.541118 5.080865 4.848828 5.671786 5.304010 5.974449 5.732027 6.650209 7.201751 0.000000 3.981506 1.755292 4.912549 6.506707 7.204745 8.619593 4.356407 5.184699 5.085154 5.074620 2.820732 6.431827 2.397518 2.393099 6.867924 1.387815 1.388366 7.481297 0.000000 6.340739 10.148869 4.077461 2.098554 1.325282 1.357674 4.146112 4.181163 3.495539 5.465409 5.631450 5.967933 6.493726 6.442905 6.438042 7.844274 7.799660 2.095766 8.408235 0.000000 2.624268 7.009594 3.352064 3.056766 3.876336 4.272799 2.177317 1.089541 2.720741 2.168691 2.942403 2.859282 3.120830 4.225537 2.858354 4.437934 5.282029 3.369428 5.356125 4.463391 0.000000 4.230632 7.916092 2.559323 2.619274 2.794064 3.609372 2.136840 1.094959 2.823111 2.155273 3.478830 2.740146 4.248456 4.439081 3.397950 5.576973 5.723039 3.156938 6.190976 3.350837 1.752129 0.000000 2.627772 6.627149 3.364957 2.056895 3.313713 3.913780 2.199195 2.910349 1.087397 4.271429 2.722031 5.379967 2.892028 3.927893 5.491380 4.136107 4.925778 2.641115 4.998266 4.141519 2.647955 3.340788 0.000000 4.044463 6.646831 2.570750 2.083526 2.748286 4.203082 2.161143 3.490408 1.091382 4.725402 2.748807 6.024106 3.533262 3.410681 6.535232 4.614420 4.520074 3.240079 5.017092 3.903641 3.761119 3.732993 1.776347 0.000000 3.445721 5.756188 3.543840 4.984289 5.467297 6.478695 2.873196 2.160409 4.239775 1.096114 2.726890 2.157785 2.959860 3.407053 2.803004 3.774084 4.136918 5.668762 4.282907 6.311155 2.481495 3.058882 4.382506 4.959411 0.000000 4.731113 6.666095 2.639215 4.678157 4.711402 6.077451 2.713431 2.145519 4.207555 1.094037 3.129675 2.163201 4.005815 3.455412 3.503845 4.927590 4.483095 5.538629 5.117825 5.573875 3.054255 2.533488 4.752625 4.806493 1.756167 0.000000 5.577257 8.778234 4.376795 5.128824 5.121382 5.648378 4.183776 2.799133 5.251489 2.161298 5.043863 1.097020 5.614533 5.767945 2.163468 6.701146 6.828881 5.442086 7.233591 5.417762 3.219733 2.528225 5.631427 6.140413 3.061912 2.501680 0.000000 5.599042 7.976998 4.964499 6.281372 6.419682 7.158114 4.708635 3.487274 6.028982 2.150035 5.057614 1.095495 5.431543 5.583581 2.156142 6.225586 6.357659 6.738283 6.641194 6.930578 3.855093 3.721010 6.307503 6.850145 2.489171 2.433412 1.752626 0.000000 5.183808 7.539120 0.971891 2.509652 2.020671 4.119245 1.956315 2.689709 2.452110 3.525296 3.211242 4.634134 4.491128 3.561391 5.630247 5.659287 4.942102 3.738285 5.832218 3.222183 3.581577 2.433046 3.501552 2.621958 4.215670 3.177146 4.437406 5.332757 0.000000 4.922055 4.869848 2.160178 4.763441 4.857830 6.824862 2.669516 3.829982 3.692176 3.890869 2.130044 5.377028 3.356938 1.080135 6.402905 3.848588 2.139847 6.041475 3.372506 6.150668 4.611223 4.402541 4.349839 3.467132 3.834859 3.354208 5.730090 5.685398 3.046004 0.000000 5.576224 9.221926 6.327499 6.545348 6.941642 6.886476 5.652340 4.144208 6.544953 3.516833 6.163549 2.180816 6.163717 7.101262 1.093354 7.067132 7.905894 6.509479 7.880402 7.103659 3.886034 4.244775 6.515199 7.564562 3.781305 4.324652 2.525612 2.469209 6.517844 7.396590 0.000000 4.195639 8.525406 5.258528 4.972148 5.558220 5.382459 4.363359 2.878502 4.999531 2.889406 5.017485 2.189603 4.994990 6.162379 1.093512 6.085430 7.084920 4.858575 7.040036 5.738233 2.338390 3.016608 4.875096 6.062634 3.232771 3.889202 2.513668 3.078052 5.391816 6.515191 1.761933 0.000000 4.095576 7.576869 5.674816 6.079353 6.713259 6.908312 4.770340 3.467848 5.713313 2.806755 4.913159 2.178598 4.656863 5.878368 1.094941 5.425650 6.515384 6.214601 6.304908 7.141253 3.063052 4.014325 5.537296 6.679469 2.592241 3.785397 3.078497 2.541469 6.079430 6.376424 1.768298 1.765822 0.000000 2.759552 2.860974 5.803458 6.540936 7.547564 8.437899 4.760786 5.226706 5.192764 5.299369 3.423839 6.419154 2.150597 3.849349 6.358610 1.080918 3.393821 7.183723 2.150666 8.567220 4.949935 6.295691 4.675090 5.401171 4.404526 5.764075 7.316649 6.769671 6.609583 4.929468 7.336812 6.382259 5.615619 0.000000 5.623498 2.876757 4.584683 6.879183 7.200117 9.031773 4.681716 5.716888 5.573164 5.480659 3.426279 6.905172 3.855146 2.152934 7.747777 3.392913 1.082089 8.078817 2.149115 8.499563 6.255718 6.528704 5.884575 5.261960 4.952025 5.080791 7.526755 6.986379 5.497131 2.474183 8.729211 8.011616 7.395886 4.289270 0.000000 4.288148 9.084018 4.886059 2.135473 3.234807 2.149149 3.973779 3.884823 2.875660 5.367608 5.016267 5.914702 5.181510 6.261952 5.712919 6.474288 7.377390 1.079230 7.456820 3.153214 3.375083 3.683584 2.538163 3.627299 5.801611 5.987266 5.826484 6.996895 4.554872 6.503123 6.488638 4.758662 6.069316 6.856978 8.326822 0.000000 7.366383 11.009478 4.682173 3.138412 2.103946 2.151286 4.987946 4.972735 4.479235 6.111415 6.490828 6.494827 7.443566 7.185774 7.066159 8.783857 8.561318 3.138041 9.268694 1.079126 5.355521 4.038566 5.193344 4.797046 7.038106 6.099442 5.802666 7.391426 3.747203 6.768037 7.636426 6.424120 7.857896 9.547792 9.186474 4.166454 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412133 0.1610330 0.1470285 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= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.72D-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= 570 570 570 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90105622744 -1703.90105623 1 1.698390273349e+03 -7.700018254200e+03 2.452421342333e+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 4.9955 248.19 0.0039 0.000 81 83 -0.32877 81 84 -0.24217 82 83 -0.35479 82 84 0.44495 -1703.71747626 2 Singlet-A 5.4616 227.01 0.1315 0.000 81 83 -0.18676 81 84 0.18828 82 83 0.51034 82 84 0.38041 3 Singlet-A 5.6358 220.00 0.0006 0.000 82 85 -0.26266 82 86 0.62768 82 87 0.11961 4 Singlet-A 5.8495 211.96 0.0540 0.000 80 84 -0.11319 81 83 -0.16116 82 84 -0.12082 82 85 0.59280 82 86 0.24703 5 Singlet-A 5.9330 208.97 0.0115 0.000 79 83 -0.27809 80 83 0.51225 81 84 -0.31623 81 86 -0.13026 82 84 -0.12167 6 Singlet-A 5.9522 208.30 0.1083 0.000 78 85 -0.12762 79 84 -0.28038 80 84 0.49973 81 83 0.24938 81 84 -0.11122 82 84 0.14246 82 85 0.20825 7 Singlet-A 5.9566 208.14 0.0001 0.000 80 83 0.13248 81 85 -0.21890 81 86 0.62390 81 87 0.12172 8 Singlet-A 6.0627 204.50 0.0053 0.000 78 83 -0.12026 78 84 -0.24696 78 85 0.57283 78 86 0.10095 79 85 -0.12784 80 85 0.19021 9 Singlet-A 6.1917 200.24 0.1537 0.000 79 83 0.20245 79 84 0.18806 80 83 0.39232 81 83 0.18995 81 84 0.31687 81 85 -0.21271 82 83 -0.16030 82 84 0.12909 10 Singlet-A 6.2227 199.25 0.0668 0.000 79 83 0.52083 80 83 0.10787 80 84 -0.12144 81 84 -0.28982 81 85 0.17863 82 83 0.17276 82 87 0.10281 PT43926S Tue Jul 13 05:27:48 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazoleCONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9010562 RMSD=4.674e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.0388539109 0.7053982641 -2.2785219816 0 -1.741575344 5.119108646 0.256943621 0 -0.1230443172 -1.0360901069 2.0427699895 0 -0.7266775589 -3.0372089109 -0.0694852334 0 -0.5276696987 -3.6938561191 1.1045294395 0 -0.0332337521 -5.0400995087 -0.6403622274 0 -0.0577164151 -0.7430295545 0.6460043126 0 1.3808501986 -1.0234626554 0.1492697629 0 -1.104503463 -1.6302432256 -0.0827190903 0 2.4179385329 -0.0447783621 0.7071191106 0 -0.477711526 0.7269536289 0.4835115231 0 3.8657168471 -0.4516517331 0.3999381593 0 -0.5006342778 1.4329239953 -0.7291995488 0 -0.868240042 1.4443645406 1.6225114627 0 4.2048781396 -0.4667793199 -1.0951468014 0 -0.8854909232 2.7696091039 -0.8080852789 0 -1.2545641977 2.7784052158 1.5753951364 0 -0.4164235503 -3.8579004707 -1.0933482573 0 -1.2595214246 3.4339609744 0.35155589 0 -0.1140190055 -4.8883190916 0.7063803796 0 1.4065321227 -1.0283509355 -0.9399579771 0 1.6329662455 -2.0384041015 0.4737161801 0 -1.2163783421 -1.3410454386 -1.1249668847 0 -2.0632406421 -1.5177697502 0.4264843763 0 2.2333264219 0.9559334976 0.2997370261 0 2.2789879404 0.0277412828 1.7898706813 0 4.0633124698 -1.4406559884 0.8315392557 0 4.5384891216 0.244366248 0.9128182836 0 -0.1392272005 -2.0029316352 2.1403847318 0 -0.8571498592 0.9259146378 2.5700228844 0 5.264201965 -0.6834821861 -1.2573043361 0 3.6305498115 -1.2246115378 -1.6351521806 0 3.9871509314 0.5029522774 -1.5546145492 0 -0.8899354331 3.2789980418 -1.7614410995 0 -1.546116072 3.3004270183 2.4772861903 0 -0.4883609453 -3.5564360984 -2.1271185926 0 0.1311683127 -5.6684132277 1.4105463082 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF13/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 CONF13 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 1845.3508967234 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 -0.0453144321 0.000000 5.367372 0.000000 4.659768 6.610241 0.000000 4.400006 8.225697 2.971611 0.000000 5.571123 8.936460 2.847409 1.359816 0.000000 5.974474 10.340846 4.820721 2.195071 2.258647 0.000000 3.263610 6.111580 1.428673 2.494533 3.022992 4.485549 0.000000 3.301317 6.891467 2.418099 2.923132 3.418475 4.330880 1.547534 0.000000 3.378221 6.787855 2.415364 1.456873 2.449652 3.617417 1.553689 2.568849 0.000000 3.938610 6.646047 3.036981 4.409803 4.706412 5.725136 2.572967 1.531199 3.942733 0.000000 2.796764 4.575993 2.380210 3.812704 4.464495 5.892330 1.537417 2.574864 2.503969 3.005056 0.000000 4.874278 7.905412 4.353238 5.291082 5.505469 6.110474 3.941926 2.562102 5.130802 1.534916 4.501274 0.000000 1.772832 4.012527 3.731276 4.524202 5.444921 6.490484 2.611922 3.216446 3.188352 3.572770 1.403420 4.887903 0.000000 4.056108 4.016371 2.623850 4.792431 5.175481 6.918534 2.528875 3.649523 3.523754 3.722158 1.401610 5.244036 2.380296 0.000000 4.558908 8.269861 5.376016 5.655027 6.135928 6.251694 4.612769 3.135858 5.528851 2.572820 5.083680 1.533147 5.087695 6.064212 0.000000 2.672067 2.717962 4.815812 5.855757 6.750001 7.857864 3.890786 4.521087 4.464619 4.596658 2.450908 5.865988 1.393221 2.768460 6.038913 0.000000 4.541804 2.730272 4.006139 6.066767 6.529951 8.217679 3.833629 4.840810 4.712541 4.712913 2.450339 6.167029 2.773064 1.389651 6.889741 2.411902 0.000000 4.729788 9.174203 4.228939 1.348365 2.206797 1.322734 3.585588 3.578873 2.541118 5.080865 4.848828 5.671786 5.304010 5.974449 5.732027 6.650209 7.201751 0.000000 3.981506 1.755292 4.912549 6.506707 7.204745 8.619593 4.356407 5.184699 5.085154 5.074620 2.820732 6.431827 2.397518 2.393099 6.867924 1.387815 1.388366 7.481297 0.000000 6.340739 10.148869 4.077461 2.098554 1.325282 1.357674 4.146112 4.181163 3.495539 5.465409 5.631450 5.967933 6.493726 6.442905 6.438042 7.844274 7.799660 2.095766 8.408235 0.000000 2.624268 7.009594 3.352064 3.056766 3.876336 4.272799 2.177317 1.089541 2.720741 2.168691 2.942403 2.859282 3.120830 4.225537 2.858354 4.437934 5.282029 3.369428 5.356125 4.463391 0.000000 4.230632 7.916092 2.559323 2.619274 2.794064 3.609372 2.136840 1.094959 2.823111 2.155273 3.478830 2.740146 4.248456 4.439081 3.397950 5.576973 5.723039 3.156938 6.190976 3.350837 1.752129 0.000000 2.627772 6.627149 3.364957 2.056895 3.313713 3.913780 2.199195 2.910349 1.087397 4.271429 2.722031 5.379967 2.892028 3.927893 5.491380 4.136107 4.925778 2.641115 4.998266 4.141519 2.647955 3.340788 0.000000 4.044463 6.646831 2.570750 2.083526 2.748286 4.203082 2.161143 3.490408 1.091382 4.725402 2.748807 6.024106 3.533262 3.410681 6.535232 4.614420 4.520074 3.240079 5.017092 3.903641 3.761119 3.732993 1.776347 0.000000 3.445721 5.756188 3.543840 4.984289 5.467297 6.478695 2.873196 2.160409 4.239775 1.096114 2.726890 2.157785 2.959860 3.407053 2.803004 3.774084 4.136918 5.668762 4.282907 6.311155 2.481495 3.058882 4.382506 4.959411 0.000000 4.731113 6.666095 2.639215 4.678157 4.711402 6.077451 2.713431 2.145519 4.207555 1.094037 3.129675 2.163201 4.005815 3.455412 3.503845 4.927590 4.483095 5.538629 5.117825 5.573875 3.054255 2.533488 4.752625 4.806493 1.756167 0.000000 5.577257 8.778234 4.376795 5.128824 5.121382 5.648378 4.183776 2.799133 5.251489 2.161298 5.043863 1.097020 5.614533 5.767945 2.163468 6.701146 6.828881 5.442086 7.233591 5.417762 3.219733 2.528225 5.631427 6.140413 3.061912 2.501680 0.000000 5.599042 7.976998 4.964499 6.281372 6.419682 7.158114 4.708635 3.487274 6.028982 2.150035 5.057614 1.095495 5.431543 5.583581 2.156142 6.225586 6.357659 6.738283 6.641194 6.930578 3.855093 3.721010 6.307503 6.850145 2.489171 2.433412 1.752626 0.000000 5.183808 7.539120 0.971891 2.509652 2.020671 4.119245 1.956315 2.689709 2.452110 3.525296 3.211242 4.634134 4.491128 3.561391 5.630247 5.659287 4.942102 3.738285 5.832218 3.222183 3.581577 2.433046 3.501552 2.621958 4.215670 3.177146 4.437406 5.332757 0.000000 4.922055 4.869848 2.160178 4.763441 4.857830 6.824862 2.669516 3.829982 3.692176 3.890869 2.130044 5.377028 3.356938 1.080135 6.402905 3.848588 2.139847 6.041475 3.372506 6.150668 4.611223 4.402541 4.349839 3.467132 3.834859 3.354208 5.730090 5.685398 3.046004 0.000000 5.576224 9.221926 6.327499 6.545348 6.941642 6.886476 5.652340 4.144208 6.544953 3.516833 6.163549 2.180816 6.163717 7.101262 1.093354 7.067132 7.905894 6.509479 7.880402 7.103659 3.886034 4.244775 6.515199 7.564562 3.781305 4.324652 2.525612 2.469209 6.517844 7.396590 0.000000 4.195639 8.525406 5.258528 4.972148 5.558220 5.382459 4.363359 2.878502 4.999531 2.889406 5.017485 2.189603 4.994990 6.162379 1.093512 6.085430 7.084920 4.858575 7.040036 5.738233 2.338390 3.016608 4.875096 6.062634 3.232771 3.889202 2.513668 3.078052 5.391816 6.515191 1.761933 0.000000 4.095576 7.576869 5.674816 6.079353 6.713259 6.908312 4.770340 3.467848 5.713313 2.806755 4.913159 2.178598 4.656863 5.878368 1.094941 5.425650 6.515384 6.214601 6.304908 7.141253 3.063052 4.014325 5.537296 6.679469 2.592241 3.785397 3.078497 2.541469 6.079430 6.376424 1.768298 1.765822 0.000000 2.759552 2.860974 5.803458 6.540936 7.547564 8.437899 4.760786 5.226706 5.192764 5.299369 3.423839 6.419154 2.150597 3.849349 6.358610 1.080918 3.393821 7.183723 2.150666 8.567220 4.949935 6.295691 4.675090 5.401171 4.404526 5.764075 7.316649 6.769671 6.609583 4.929468 7.336812 6.382259 5.615619 0.000000 5.623498 2.876757 4.584683 6.879183 7.200117 9.031773 4.681716 5.716888 5.573164 5.480659 3.426279 6.905172 3.855146 2.152934 7.747777 3.392913 1.082089 8.078817 2.149115 8.499563 6.255718 6.528704 5.884575 5.261960 4.952025 5.080791 7.526755 6.986379 5.497131 2.474183 8.729211 8.011616 7.395886 4.289270 0.000000 4.288148 9.084018 4.886059 2.135473 3.234807 2.149149 3.973779 3.884823 2.875660 5.367608 5.016267 5.914702 5.181510 6.261952 5.712919 6.474288 7.377390 1.079230 7.456820 3.153214 3.375083 3.683584 2.538163 3.627299 5.801611 5.987266 5.826484 6.996895 4.554872 6.503123 6.488638 4.758662 6.069316 6.856978 8.326822 0.000000 7.366383 11.009478 4.682173 3.138412 2.103946 2.151286 4.987946 4.972735 4.479235 6.111415 6.490828 6.494827 7.443566 7.185774 7.066159 8.783857 8.561318 3.138041 9.268694 1.079126 5.355521 4.038566 5.193344 4.797046 7.038106 6.099442 5.802666 7.391426 3.747203 6.768037 7.636426 6.424120 7.857896 9.547792 9.186474 4.166454 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4412133 0.1610330 0.1470285 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= 1.03D-06 NBF= 949 NBsUse= 946 1.00D-06 EigRej= 5.62D-07 NBFU= 946 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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90572959413 -1703.96295861515 -0.057229021021 -1703.96271848138 0.000240133772 -1703.96337252992 -0.000654048540 -1703.96340114116 -0.000028611238 -1703.96340674465 -0.000005603490 -1703.96340781587 -0.000001071225 -1703.96340785884 -0.000000042973 -1703.96340787309 -0.000000014243 -1703.96340787372 -0.000000000633 -1703.96340787367 0.000000000051 -1703.96340787398 -0.000000000313 -1703.96340787385 0.000000000128 -1703.96340787 13 1.698119793963e+03 -7.700176047563e+03 2.452787263435e+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. PT44026.300S Tue Jul 13 06:17:12 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9634079 RMSD=2.981e-09 Dipole=-0.1015635,0.162167,-0.14712 Quadrupole=3.5381559,-8.2404367,4.7022808,1.528381,1.1702966,-1.4998432 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.0388539109 0.7053982641 -2.2785219816 0 -1.741575344 5.119108646 0.256943621 0 -0.1230443172 -1.0360901069 2.0427699895 0 -0.7266775589 -3.0372089109 -0.0694852334 0 -0.5276696987 -3.6938561191 1.1045294395 0 -0.0332337521 -5.0400995087 -0.6403622274 0 -0.0577164151 -0.7430295545 0.6460043126 0 1.3808501986 -1.0234626554 0.1492697629 0 -1.104503463 -1.6302432256 -0.0827190903 0 2.4179385329 -0.0447783621 0.7071191106 0 -0.477711526 0.7269536289 0.4835115231 0 3.8657168471 -0.4516517331 0.3999381593 0 -0.5006342778 1.4329239953 -0.7291995488 0 -0.868240042 1.4443645406 1.6225114627 0 4.2048781396 -0.4667793199 -1.0951468014 0 -0.8854909232 2.7696091039 -0.8080852789 0 -1.2545641977 2.7784052158 1.5753951364 0 -0.4164235503 -3.8579004707 -1.0933482573 0 -1.2595214246 3.4339609744 0.35155589 0 -0.1140190055 -4.8883190916 0.7063803796 0 1.4065321227 -1.0283509355 -0.9399579771 0 1.6329662455 -2.0384041015 0.4737161801 0 -1.2163783421 -1.3410454386 -1.1249668847 0 -2.0632406421 -1.5177697502 0.4264843763 0 2.2333264219 0.9559334976 0.2997370261 0 2.2789879404 0.0277412828 1.7898706813 0 4.0633124698 -1.4406559884 0.8315392557 0 4.5384891216 0.244366248 0.9128182836 0 -0.1392272005 -2.0029316352 2.1403847318 0 -0.8571498592 0.9259146378 2.5700228844 0 5.264201965 -0.6834821861 -1.2573043361 0 3.6305498115 -1.2246115378 -1.6351521806 0 3.9871509314 0.5029522774 -1.5546145492 0 -0.8899354331 3.2789980418 -1.7614410995 0 -1.546116072 3.3004270183 2.4772861903 0 -0.4883609453 -3.5564360984 -2.1271185926 0 0.1311683127 -5.6684132277 1.4105463082