Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization penconazole CONF9 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589356/Gau-15659.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589356/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF9/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF9 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 -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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7353 1.7243 1.3365 1.4408 1.3407 1.3119 1.3087 1.3481 1.5314 1.5383 1.5102 1.0928 1.5272 1.0943 1.0908 1.0895 1.0905 1.3951 1.3932 1.5231 1.0922 1.0924 1.3861 1.3839 1.0811 1.0915 1.0914 1.0897 1.3836 1.0806 1.3838 1.0806 1.0794 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.478 109.4915 128.8953 102.7533 102.5901 113.6308 113.4696 107.2872 109.264 105.1022 107.5497 114.7199 107.6114 110.8922 109.1517 107.5826 106.5806 113.4132 107.947 107.7715 110.7683 109.579 107.1253 122.064 121.5709 116.2835 114.6591 107.3406 109.8281 108.9406 110.362 105.237 120.472 116.9394 122.5857 122.5639 119.3612 118.0738 111.3368 112.5703 110.9553 107.3754 107.5025 106.8357 118.9277 120.3809 120.6913 119.0948 120.3793 120.5252 110.3248 123.1545 126.5205 119.3939 120.0679 120.5378 114.8381 121.756 123.4041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.5167 0.3883 -81.6029 41.5188 156.9132 93.706 -143.1724 -27.7779 -0.5016 179.6541 -176.2584 3.8973 -0.1641 179.3581 0.3694 -179.7927 -0.1249 -179.6383 59.1171 -179.2103 -63.0022 -175.2518 -53.5792 62.6289 -56.6052 65.0674 -178.7245 66.0369 -55.5189 -173.497 -61.7996 176.6445 58.6665 -176.9602 61.4839 -56.4941 148.7471 -34.6585 -83.3261 93.2683 30.2517 -153.1539 56.3046 177.47 -68.6222 -64.5245 56.6409 170.5487 -179.7979 -58.6325 55.2753 -1.6407 177.7218 -178.4048 0.9577 -177.4121 2.1987 -0.6308 178.98 53.203 -67.4317 172.8955 -67.0803 172.285 52.6121 177.8487 57.214 -62.4589 178.7705 -1.1414 -0.6131 179.4749 -0.0304 179.6487 -179.646 0.0332 -179.8824 -0.1021 0.0293 179.8095 -179.8083 0.4129 0.513 -179.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1569.8119347905 33 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= 502 RedAO= T EigKep= 2.12D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.84D-07 NBFU= 499 Berny optimization. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00338 0.00378 0.00410 0.00462 0.00658 0.01541 0.01819 0.02157 0.02232 0.02239 0.02271 0.02289 0.02299 0.02302 0.02306 0.02607 0.02635 0.03225 0.03360 0.03405 0.03806 0.04567 0.04790 0.04813 0.04851 0.05203 0.05409 0.05447 0.05571 0.06077 0.08651 0.08797 0.09781 0.12347 0.12505 0.13009 0.15641 0.15798 0.16000 0.16000 0.16002 0.16005 0.16011 0.16048 0.17301 0.18209 0.19325 0.22002 0.22242 0.22473 0.23514 0.23808 0.24434 0.24929 0.25009 0.25179 0.27594 0.28324 0.28577 0.29386 0.30141 0.30517 0.32440 0.33069 0.34240 0.34356 0.34555 0.34573 0.34643 0.34687 0.34778 0.34862 0.34926 0.34961 0.35655 0.35916 0.35927 0.35960 0.36089 0.36622 0.39556 0.43235 0.44764 0.46993 0.47963 0.48301 0.48790 0.52571 0.53094 0.57477 0.58994 0.69170 -8.36256484e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34038 3.31668 2.56914 2.75018 2.55387 2.50174 2.49682 2.57232 2.91115 2.92906 2.87239 2.06407 2.90407 2.07136 2.06367 2.05909 2.06125 2.65039 2.64669 2.89611 2.06928 2.06794 2.63019 2.62806 2.04424 2.06931 2.06752 2.06563 2.62590 2.04287 2.62576 2.04455 2.03925 2.03961 2.12042 1.90824 2.25201 1.78982 1.79198 1.97647 1.98469 1.87883 1.91147 1.83158 1.87099 2.00553 1.87781 1.92126 1.90614 1.88085 1.86768 1.97932 1.87498 1.87578 1.93132 1.91464 1.88455 2.12951 2.12457 2.02767 2.00236 1.87423 1.91216 1.90325 1.92395 1.84022 2.10548 2.03434 2.14334 2.13935 2.07949 2.06432 1.94041 1.95849 1.93540 1.87620 1.88019 1.86950 2.07017 2.10405 2.10896 2.07595 2.10721 2.10001 1.92817 2.14371 2.21130 2.08027 2.09311 2.10980 2.00653 2.12364 2.15298 3.08002 0.00813 -1.45004 0.68975 2.71388 1.60686 -2.53654 -0.51241 -0.00905 3.13037 -3.07411 0.06530 -0.00491 3.12925 0.00559 -3.13372 -0.00028 -3.13429 1.05536 -3.10094 -1.07160 -3.03113 -0.90424 1.12510 -0.96118 1.16571 -3.08813 1.13702 -0.97128 -3.04882 -1.09824 3.07665 0.99910 -3.10173 1.07316 -1.00439 2.64153 -0.55981 -1.41097 1.67087 0.56709 -2.63425 1.00036 3.11882 -1.17414 -1.11109 1.00737 2.99759 -3.13411 -1.01565 0.97457 -0.03305 3.10007 -3.11802 0.01510 -3.09531 0.03750 -0.01016 3.12265 0.93191 -1.17003 3.02327 -1.17061 3.01064 0.92075 3.10018 0.99825 -1.09164 3.12302 -0.01664 -0.01042 3.13311 0.00078 3.13504 -3.13211 0.00216 -3.13878 0.00013 0.00087 3.13979 -3.13978 0.00451 0.00911 -3.12979 -0.00002 0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 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 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00008 0.00013 0.00022 0.00021 0.00015 0.00014 0.00005 0.00013 -0.00002 -0.00004 0.00005 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00007 0.00000 0.00001 0.00001 -0.00007 -0.00004 -0.00001 0.00004 0.00003 0.00003 -0.00004 0.00006 0.00007 0.00003 -0.00005 -0.00002 0.00010 -0.00005 -0.00005 0.00010 0.00006 0.00007 -0.00006 0.00005 0.00004 -0.00004 -0.00006 -0.00004 -0.00002 -0.00010 0.00014 -0.00001 0.00005 0.00006 -0.00010 -0.00010 -0.00000 0.00001 0.00014 -0.00011 0.00002 0.00009 -0.00003 -0.00004 -0.00007 -0.00002 0.00004 0.00012 0.00003 0.00007 -0.00010 -0.00004 -0.00002 0.00005 0.00001 -0.00008 -0.00004 0.00001 0.00004 0.00006 0.00008 -0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00009 -0.00001 0.00006 -0.00005 -0.00011 0.00006 0.00005 -0.00010 -0.00008 -0.00017 -0.00020 -0.00015 -0.00018 -0.00022 -0.00016 0.00003 -0.00007 0.00004 -0.00006 0.00011 -0.00005 0.00004 0.00014 -0.00010 0.00007 -0.00019 -0.00005 -0.00007 -0.00012 0.00002 0.00000 -0.00021 -0.00007 -0.00008 -0.00027 -0.00018 -0.00035 -0.00028 -0.00018 -0.00036 -0.00020 -0.00011 -0.00028 -0.00014 -0.00005 -0.00006 0.00004 -0.00012 -0.00002 -0.00005 -0.00012 -0.00003 -0.00010 -0.00017 -0.00008 -0.00023 -0.00029 -0.00020 0.00010 0.00013 0.00001 0.00004 -0.00004 -0.00013 0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00007 0.00010 0.00011 -0.00009 -0.00006 -0.00005 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 -0.00005 0.00001 0.00004 -0.00004 0.00004 -0.00007 0.00002 0.00012 0.00003 0.00009 0.00000 -0.00006 -0.00001 -0.00015 -0.00003 -0.00015 -0.00015 -0.00017 -0.00015 -0.00003 -0.00012 -0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00004 0.00000 -0.00005 -0.00008 -0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00006 -0.00003 -0.00007 0.00002 -0.00001 -0.00000 0.00003 0.00005 0.00002 -0.00002 0.00007 -0.00007 -0.00001 0.00000 -0.00010 0.00003 0.00008 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00006 0.00006 0.00000 -0.00004 0.00004 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00006 -0.00004 -0.00002 -0.00015 -0.00007 0.00009 0.00002 0.00008 -0.00001 -0.00007 -0.00001 -0.00000 0.00011 0.00009 0.00019 0.00012 0.00003 0.00007 -0.00004 -0.00012 -0.00003 0.00005 -0.00005 -0.00002 -0.00000 -0.00010 -0.00007 0.00006 -0.00003 -0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00008 -0.00004 -0.00005 0.00006 0.00005 -0.00003 -0.00004 0.00003 0.00002 -0.00015 -0.00011 -0.00015 -0.00008 -0.00005 -0.00009 -0.00004 -0.00001 -0.00005 0.00008 0.00002 0.00009 0.00003 -0.00008 -0.00002 -0.00008 -0.00003 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00008 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00000 -0.00008 0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00006 -0.00009 -0.00000 -0.00007 0.00010 0.00007 0.00006 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00007 -0.00001 -0.00007 0.00004 0.00004 0.00000 -0.00005 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 -0.00002 0.00005 -0.00004 -0.00007 -0.00003 -0.00002 0.00002 0.00014 -0.00006 0.00003 0.00004 -0.00001 -0.00003 -0.00007 -0.00000 0.00003 0.00008 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00009 0.00011 -0.00001 -0.00000 0.00002 -0.00005 0.00002 0.00003 -0.00025 -0.00015 -0.00008 -0.00018 -0.00006 -0.00019 -0.00029 -0.00018 0.00003 0.00004 0.00013 0.00014 0.00023 -0.00002 0.00010 0.00009 -0.00022 0.00004 -0.00015 -0.00010 -0.00008 -0.00013 -0.00008 -0.00007 -0.00015 -0.00010 -0.00008 -0.00032 -0.00018 -0.00036 -0.00029 -0.00015 -0.00033 -0.00028 -0.00015 -0.00033 -0.00009 0.00000 -0.00009 -0.00000 -0.00010 -0.00001 -0.00020 -0.00023 -0.00018 -0.00019 -0.00022 -0.00016 -0.00027 -0.00030 -0.00025 0.00018 0.00015 0.00009 0.00007 -0.00012 -0.00015 -0.00004 -0.00007 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00010 -0.00009 -0.00010 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00005 -0.00003 -0.00004 -0.00003 0.00007 0.00005 0.00008 0.00007 3.34029 3.31667 2.56906 2.75028 2.55395 2.50180 2.49680 2.57231 2.91117 2.92907 2.87237 2.06406 2.90409 2.07134 2.06367 2.05907 2.06123 2.65041 2.64663 2.89611 2.06927 2.06792 2.63014 2.62804 2.04423 2.06930 2.06752 2.06562 2.62587 2.04288 2.62574 2.04455 2.03923 2.03960 2.12049 1.90823 2.25194 1.78986 1.79201 1.97647 1.98464 1.87886 1.91151 1.83156 1.87098 2.00551 1.87777 1.92123 1.90621 1.88084 1.86773 1.97928 1.87491 1.87576 1.93130 1.91466 1.88470 2.12945 2.12460 2.02771 2.00235 1.87420 1.91209 1.90324 1.92398 1.84031 2.10549 2.03437 2.14329 2.13935 2.07946 2.06434 1.94039 1.95847 1.93537 1.87622 1.88022 1.86953 2.07019 2.10404 2.10895 2.07592 2.10725 2.09999 1.92815 2.14362 2.21141 2.08025 2.09311 2.10982 2.00648 2.12366 2.15301 3.07978 0.00798 -1.45012 0.68957 2.71381 1.60666 -2.53684 -0.51259 -0.00902 3.13040 -3.07399 0.06543 -0.00467 3.12923 0.00569 -3.13362 -0.00050 -3.13425 1.05521 -3.10104 -1.07168 -3.03125 -0.90432 1.12504 -0.96132 1.16561 -3.08821 1.13670 -0.97146 -3.04918 -1.09853 3.07649 0.99877 -3.10201 1.07301 -1.00472 2.64145 -0.55981 -1.41106 1.67087 0.56700 -2.63426 1.00016 3.11859 -1.17432 -1.11128 1.00715 2.99743 -3.13438 -1.01595 0.97432 -0.03287 3.10022 -3.11792 0.01517 -3.09543 0.03735 -0.01021 3.12257 0.93188 -1.17004 3.02325 -1.17059 3.01067 0.92078 3.10008 0.99816 -1.09174 3.12296 -0.01670 -0.01045 3.13307 0.00076 3.13501 -3.13209 0.00216 -3.13883 0.00010 0.00083 3.13976 -3.13971 0.00456 0.00919 -3.12972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001651 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449916e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7677 1.7551 1.3595 1.4553 1.3515 1.3239 1.3213 1.3612 1.5405 1.55 1.52 1.0923 1.5368 1.0961 1.092 1.0896 1.0908 1.4025 1.4006 1.5326 1.095 1.0943 1.3918 1.3907 1.0818 1.095 1.0941 1.0931 1.3896 1.081 1.3895 1.0819 1.0791 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.4911 109.3339 129.0307 102.549 102.6727 113.2434 113.7141 107.6488 109.5189 104.942 107.1998 114.9086 107.5907 110.0801 109.2138 107.765 107.0101 113.4064 107.4285 107.4745 110.6564 109.7011 107.9769 122.0118 121.7292 116.1769 114.7268 107.3856 109.5588 109.0479 110.2344 105.437 120.6349 116.5589 122.8045 122.5756 119.146 118.2766 111.177 112.2134 110.89 107.4985 107.7271 107.1143 118.6121 120.553 120.8348 118.943 120.734 120.3217 110.476 122.8257 126.6981 119.1906 119.9264 120.8829 114.9658 121.6758 123.3569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 176.4724 0.4659 -83.081 39.5198 155.4937 92.0661 -145.3331 -29.3592 -0.5183 179.3567 -176.1338 3.7412 -0.281 179.2927 0.3202 -179.5488 -0.016 -179.5816 60.4677 -177.6708 -61.3979 -173.6707 -51.8092 64.4637 -55.0713 66.7902 -176.9369 65.1464 -55.65 -174.6847 -62.9247 176.2789 57.2442 -177.7161 61.4875 -57.5472 151.3486 -32.0747 -80.8426 95.7341 32.4921 -150.9313 57.3167 178.6954 -67.2732 -63.6608 57.7179 171.7494 -179.5713 -58.1926 55.8388 -1.8935 177.6208 -178.6492 0.8651 -177.348 2.1488 -0.5823 178.9144 53.3944 -67.0375 173.2206 -67.0709 172.4972 52.7553 177.6273 57.1954 -62.5464 178.9359 -0.9535 -0.5968 179.5138 0.0445 179.6247 -179.4565 0.1237 -179.839 0.0076 0.0501 179.8967 -179.8962 0.2583 0.5218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395737361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341198 0.000000 4.597326 6.571511 0.000000 5.792785 7.440275 1.336471 0.000000 6.158467 6.502872 2.174684 2.241493 0.000000 3.084617 6.040590 2.490745 3.222447 4.400036 0.000000 4.483779 6.814006 3.103813 3.204761 4.815418 1.531391 0.000000 3.543878 6.670752 1.440796 2.423431 3.577710 1.538336 2.569093 0.000000 2.722653 4.531166 2.967578 3.872007 4.309165 1.510213 2.543236 2.485996 0.000000 5.351706 8.315354 3.767070 3.589183 5.618086 2.575583 1.527219 3.109542 3.918556 0.000000 1.735286 3.973092 3.908960 5.019035 5.130491 2.542435 3.793965 3.273544 1.395091 5.046449 0.000000 3.987020 3.978474 3.262231 3.878709 3.952122 2.534773 2.959568 3.355813 1.393241 4.466928 2.368289 0.000000 5.135634 8.894445 4.730848 4.822861 6.780982 3.093849 2.567727 3.682546 4.471043 1.523100 5.290564 5.334203 0.000000 2.666791 2.688730 4.855058 5.945509 5.603966 3.827790 4.936701 4.491307 2.439323 6.298535 1.386071 2.759792 6.616747 0.000000 4.491349 2.697903 4.337628 5.000005 4.525656 3.820006 4.317446 4.547941 2.435585 5.836005 2.757228 1.383948 6.651245 2.403065 0.000000 4.892692 5.954338 1.340708 2.186183 1.308749 3.412728 4.169333 2.509821 3.320099 5.038380 4.010502 3.319083 6.003518 4.619885 4.018068 0.000000 3.959739 1.724260 5.023941 5.926492 5.327198 4.316406 5.135793 5.006999 2.806921 6.620398 2.385543 2.385892 7.196033 1.383601 1.383751 4.614029 0.000000 6.557629 7.352510 2.069132 1.311889 1.348121 4.233938 4.264983 3.455807 4.516296 4.816136 5.588816 4.195930 6.105883 6.274791 5.048035 2.073504 6.030252 0.000000 2.592508 6.469239 3.374341 4.153610 5.383116 1.092828 2.129333 2.106362 2.114312 2.764749 2.648279 3.361912 2.695020 4.017394 4.525088 4.302286 4.774725 5.237462 0.000000 4.599432 6.611628 4.065397 4.210962 5.638394 2.134628 1.094277 3.487063 2.713334 2.150902 3.837328 3.012529 2.848257 4.856713 4.225798 4.995924 5.003931 5.164831 2.458253 0.000000 5.178259 6.731641 2.847424 2.628611 4.166219 2.174014 1.090781 2.856077 2.831801 2.128062 4.212690 2.761555 3.476619 5.190473 4.080961 3.787146 5.124811 3.503938 3.048616 1.751706 0.000000 4.213264 7.745995 2.056755 2.593619 4.182490 2.177619 2.798540 1.089482 3.440975 2.755176 4.223616 4.318952 3.183528 5.504884 5.575235 3.278744 6.068508 3.793133 2.450727 3.793204 3.175184 0.000000 2.952942 6.484475 2.055289 3.265515 3.905915 2.163330 3.496689 1.090503 2.708212 4.062809 3.016206 3.742516 4.366766 4.174549 4.728883 2.662791 4.898741 4.101215 2.400320 4.283764 3.860761 1.753813 0.000000 6.304890 8.857170 4.550263 4.122955 6.176495 3.483641 2.125972 4.101193 4.665018 1.092245 5.864966 4.979385 2.143082 7.036287 6.304988 5.774049 7.212951 5.239053 3.732205 2.421198 2.408717 3.771631 5.099438 0.000000 5.702382 8.717733 3.321898 2.958009 5.133528 2.896762 2.158139 2.858290 4.297799 1.092409 5.437420 4.823794 2.161265 6.702860 6.205310 4.645293 7.018100 4.224319 3.222090 3.051776 2.424999 2.255370 3.844705 1.735950 0.000000 4.860677 4.817371 3.129551 3.362571 3.679887 2.736103 2.634322 3.471503 2.141735 4.073920 3.356561 1.081123 5.185343 3.840658 2.119529 3.334824 3.355751 3.637021 3.706769 2.772648 2.076055 4.291800 4.116360 4.414015 4.375813 0.000000 5.066164 8.686923 5.380623 5.559883 7.390406 3.350702 2.794625 4.293747 4.498478 2.172750 5.209845 5.344127 1.091458 6.459638 6.570168 6.573346 7.044430 6.793779 2.810524 2.642836 3.784313 4.005777 4.906757 2.541128 3.074882 5.276749 0.000000 4.448802 8.708016 4.470684 4.807768 6.621934 2.877861 2.918994 3.224881 4.271978 2.187912 4.888281 5.343201 1.091378 6.260533 6.625471 5.700678 7.006621 6.099925 2.252309 3.341834 3.877089 2.675589 3.689903 3.069267 2.517705 5.368602 1.758932 0.000000 6.119693 9.978772 5.494709 5.425358 7.511222 4.126099 3.502490 4.519961 5.539302 2.166645 6.363987 6.364588 1.089671 7.699479 7.698973 6.811471 8.278239 6.716704 3.742962 3.793049 4.281644 3.832673 5.203527 2.442733 2.525485 6.135226 1.758989 1.751389 0.000000 2.787487 2.839854 5.722299 6.885503 6.459796 4.687567 5.880841 5.268084 3.412577 7.174006 2.145660 3.840350 7.337192 1.080590 3.385137 5.432997 2.146688 7.212969 4.703008 5.777245 6.214391 6.240074 4.780811 7.953829 7.581454 4.921244 7.137144 6.885363 8.406367 0.000000 5.571819 2.852331 4.924045 5.380701 4.713348 4.677922 4.940388 5.353233 3.409032 6.442783 3.837810 2.143776 7.396340 3.384038 1.080645 4.495789 2.145129 5.219361 5.465421 4.818316 4.507272 6.350159 5.624170 6.777635 6.787006 2.439335 7.319528 7.471955 8.409365 4.281084 0.000000 4.386995 5.364536 2.132042 3.214197 2.135278 3.660106 4.704597 2.844885 3.267137 5.677485 3.574705 3.401022 6.466971 4.009872 3.846378 1.079427 4.126511 3.131486 4.403413 5.424787 4.483518 3.734628 2.592339 6.495557 5.385810 3.733130 6.951421 6.036527 7.339424 4.688319 4.431884 0.000000 7.602801 8.111947 3.108190 2.091513 2.140664 5.138769 4.928878 4.440719 5.451543 5.345209 6.584375 4.990811 6.723894 7.229529 5.786529 3.115085 6.868434 1.078757 6.149789 5.786254 4.048662 4.655513 5.145072 5.584420 4.709551 4.280380 7.429695 6.835661 7.234478 8.192351 5.797570 4.143802 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415353 0.2444895 0.1920706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397082 0.000000 4.605656 6.653574 0.000000 5.835222 7.572206 1.359528 0.000000 6.190064 6.604612 2.195774 2.264230 0.000000 3.118001 6.091681 2.512502 3.271897 4.434641 0.000000 4.544854 6.876363 3.111956 3.235173 4.825934 1.540513 0.000000 3.534176 6.730613 1.455333 2.456295 3.613314 1.549991 2.580750 0.000000 2.760128 4.572544 3.007130 3.950403 4.361669 1.520003 2.562622 2.507436 0.000000 5.403754 8.385096 3.795748 3.624117 5.652034 2.594032 1.536766 3.138627 3.945880 0.000000 1.767656 4.008136 3.928323 5.079249 5.167902 2.556883 3.828771 3.275901 1.402528 5.082736 0.000000 4.030931 4.016183 3.339717 4.001540 4.043965 2.551698 2.972046 3.405679 1.400568 4.495634 2.379450 0.000000 5.202537 8.950790 4.795399 4.887818 6.851498 3.127192 2.584700 3.747052 4.499065 1.532554 5.331993 5.352328 0.000000 2.694788 2.718497 4.888634 6.023953 5.656704 3.849444 4.977765 4.505928 2.453461 6.341779 1.391834 2.775866 6.657757 0.000000 4.535793 2.728437 4.415984 5.127527 4.627632 3.842749 4.340608 4.598035 2.448078 5.872393 2.769446 1.390710 6.673344 2.417369 0.000000 4.902220 6.019728 1.351452 2.211634 1.321259 3.431030 4.168987 2.534081 3.347413 5.066554 4.020750 3.379239 6.070905 4.641310 4.081774 0.000000 3.994228 1.755109 5.077905 6.028667 5.403546 4.336672 5.167358 5.037549 2.817448 6.659247 2.391745 2.394800 7.224695 1.389567 1.389491 4.654178 0.000000 6.603604 7.489681 2.093574 1.323864 1.361214 4.282564 4.291154 3.493809 4.593446 4.853867 5.649624 4.321142 6.174732 6.355428 5.183858 2.094696 6.138182 0.000000 2.634496 6.513265 3.394271 4.193891 5.420151 1.092259 2.141612 2.113894 2.117858 2.776637 2.664496 3.366699 2.723479 4.037098 4.536678 4.326382 4.788184 5.281583 0.000000 4.690571 6.654320 4.069833 4.237519 5.634467 2.143659 1.096114 3.501616 2.719569 2.161438 3.878908 2.981475 2.859156 4.897966 4.210667 4.984012 5.017181 5.181429 2.484108 0.000000 5.224357 6.808126 2.820398 2.629560 4.141549 2.172772 1.092049 2.840445 2.853516 2.139700 4.242690 2.794905 3.495687 5.233880 4.125382 3.749276 5.169130 3.500776 3.051993 1.759086 0.000000 4.200958 7.804951 2.062813 2.602831 4.212237 2.186622 2.806751 1.089623 3.460019 2.782398 4.227181 4.364308 3.259321 5.519224 5.622586 3.302961 6.097651 3.815286 2.456961 3.809483 3.154255 0.000000 2.919462 6.526755 2.064247 3.291921 3.939067 2.175349 3.511652 1.090768 2.719995 4.097063 3.002869 3.780644 4.443852 4.171246 4.765843 2.686678 4.913801 4.133561 2.417077 4.303759 3.845607 1.763715 0.000000 6.375974 8.930401 4.558914 4.129561 6.179580 3.503952 2.136902 4.121593 4.694893 1.095018 5.911413 5.001633 2.154799 7.089410 6.337064 5.777763 7.255423 5.244665 3.755977 2.440738 2.419806 3.788957 5.127023 0.000000 5.710441 8.794369 3.346835 2.993550 5.178972 2.900796 2.164514 2.867775 4.321763 1.094305 5.454518 4.873662 2.169400 6.733711 6.262236 4.678095 7.061572 4.272377 3.207096 3.061391 2.437537 2.254201 3.854533 1.741976 0.000000 4.903014 4.856669 3.225090 3.510749 3.790567 2.749236 2.630109 3.532674 2.146533 4.095609 3.367151 1.081764 5.192517 3.857426 2.128300 3.409804 3.366979 3.789484 3.705283 2.703252 2.106269 4.349048 4.165496 4.420835 4.437495 0.000000 5.175565 8.730786 5.442317 5.621226 7.449683 3.390886 2.810876 4.363513 4.524799 2.181814 5.265747 5.339032 1.095031 6.508055 6.568385 6.633119 7.063547 6.853638 2.864385 2.651581 3.800815 4.086195 4.994965 2.552250 3.084212 5.247871 0.000000 4.483435 8.752494 4.550071 4.888473 6.715275 2.902011 2.928160 3.297273 4.289187 2.193982 4.909956 5.360115 1.094086 6.282414 6.644291 5.788444 7.023665 6.188808 2.259089 3.341767 3.889616 2.767849 3.777796 3.079363 2.521376 5.382530 1.765385 0.000000 6.180619 10.039525 5.557640 5.483301 7.582150 4.158997 3.521698 4.581308 5.570301 2.176749 6.405919 6.389258 1.093086 7.742279 7.727399 6.880688 8.311179 6.781633 3.769487 3.810434 4.303044 3.905063 5.278826 2.455966 2.534561 6.151321 1.767157 1.759470 0.000000 2.808097 2.864073 5.744275 6.951127 6.500391 4.709431 5.925661 5.273669 3.427505 7.218876 2.153035 3.856881 7.383370 1.081040 3.399475 5.443949 2.153943 7.280233 4.726863 5.831173 6.257608 6.245689 4.767149 8.012198 7.605817 4.938462 7.199710 6.908573 8.453180 0.000000 5.617469 2.871991 5.019836 5.530663 4.840088 4.705583 4.964748 5.416342 3.424992 6.483714 3.851331 2.154658 7.417184 3.396863 1.081927 4.576796 2.149226 5.384020 5.479147 4.793277 4.560449 6.411545 5.673109 6.810257 6.860305 2.456201 7.306085 7.493589 8.438034 4.293095 0.000000 4.379506 5.386224 2.138240 3.238834 2.148103 3.661310 4.689760 2.862427 3.261455 5.696917 3.553730 3.415402 6.528734 3.993801 3.861808 1.079123 4.122916 3.152715 4.417209 5.395891 4.431981 3.760943 2.617836 6.492773 5.409077 3.759609 7.005943 6.120026 7.405801 4.666495 4.460837 0.000000 7.655197 8.268630 3.133866 2.101943 2.152552 5.193244 4.964380 4.480285 5.537480 5.387978 6.654674 5.128291 6.792446 7.322679 5.940009 3.136324 6.992908 1.079313 6.197797 5.812268 4.063683 4.677901 5.177312 5.594373 4.766784 4.448250 7.487722 6.923363 7.298332 8.271544 5.987161 4.165391 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4337390 0.2384352 0.1890581 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1553.7663901640 33 33 33 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 -0.0390012923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.8728870841 33 33 33 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 -0.0393814550 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.6352358279 33 33 33 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 -0.0392750404 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.0151870048 33 33 33 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 -0.0392422331 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.1968472650 33 33 33 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 -0.0392545807 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.2618537428 33 33 33 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 -0.0392628647 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.1587201687 33 33 33 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 -0.0392662616 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.0156816732 33 33 33 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 -0.0392666597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1555.9575646089 33 33 33 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 -0.0392688652 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= 502 RedAO= T EigKep= 2.21D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.69D-07 NBFU= 499 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.83001111948 -1589.00748745414 -0.177476334658 -1589.29509590561 -0.287608451476 -1589.30908886660 -0.013992960991 -1589.32278045012 -0.013691583520 -1589.32339430996 -0.000613859841 -1589.32349318011 -0.000098870146 -1589.32350073449 -0.000007554377 -1589.32350144031 -0.000000705822 -1589.32350154112 -0.000000100812 -1589.32350154637 -0.000000005245 -1589.32350154797 -0.000000001598 -1589.32350154803 -0.000000000067 -1589.32350154815 -0.000000000121 -1589.32350154811 0.000000000047 -1589.32350154807 0.000000000036 -1589.32350155 16 1.584753245919e+03 -6.880305980868e+03 2.136456872347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. 3.75329483e-01 -9.19310681e-01 -1.47073068e-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 17 17 7 7 7 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 -0.006115919 0.003145093 0.012895848 0.014588290 -0.000035425 0.000192917 0.000168754 0.005507363 0.010575091 -0.015847780 0.005453176 -0.009813798 0.010013676 -0.011070435 -0.004493762 -0.000740787 0.003429156 0.001181668 0.000520850 0.000420616 -0.003737399 -0.004900102 0.002376306 0.007988284 -0.001285558 0.000996266 -0.001413476 -0.002177862 -0.000971662 -0.002276347 0.002924005 -0.001249762 -0.004339297 -0.001664766 -0.001011923 -0.005133939 -0.002122147 0.001532335 0.002225877 0.002618037 0.001304850 0.004492476 0.001284975 -0.001326373 -0.005166700 0.010507876 0.000861206 0.013356873 -0.006300844 -0.000093798 -0.000059181 -0.002290706 -0.009424131 -0.014794929 0.000340245 -0.000408225 -0.000286364 0.000690340 0.001317915 -0.000019985 0.000651791 -0.001049694 0.000177804 -0.000578407 -0.000194015 -0.000748643 0.000969034 -0.000255757 0.000348909 -0.000745903 0.000569273 -0.001857719 -0.000176707 -0.001353051 0.000394265 -0.000499470 -0.000246286 -0.000260954 0.001194141 0.002171256 -0.000176398 0.000561159 -0.000862283 0.001645891 -0.002399352 0.000214894 -0.000359525 0.000307156 0.000104698 0.000462415 0.001022365 -0.000207571 -0.000591724 -0.000328102 0.000621296 0.000093485 -0.000188280 -0.000265310 -0.000501665 0.015847780 0.004637742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.32620148495 -1589.32622236597 -0.000020881017 -1589.32622249370 -0.000000127728 -1589.32622263606 -0.000000142362 -1589.32622266441 -0.000000028353 -1589.32622266731 -0.000000002893 -1589.32622266744 -0.000000000132 -1589.32622266764 -0.000000000198 -1589.32622266746 0.000000000175 -1589.32622266774 -0.000000000281 -1589.32622267 10 1.584221768157e+03 -6.852173237791e+03 2.122706951223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT47329.200S Tue Jul 27 18:57:37 2021 3.70926025e-01 -9.22887312e-01 -1.95033483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3262227 3.609E-9 1.706E-5 0.2895695,-5.9615014,5.6719319,-0.8524651,-0.6551852,-3.6051077 C01 [X(C13H15Cl2N3)] -0.5744701 0.808552 0.2087414 0.000005278 -0.000005117 -0.000017974 0.000009936 0.000001051 0.000001991 -0.000046377 -0.000013907 -0.000056230 0.000013900 -0.000003868 0.000061367 -0.000036828 0.000013922 0.000022617 0.000003953 0.000003740 0.000012319 0.000013643 0.000012330 -0.000022408 -0.000013050 0.000032832 0.000053111 0.000010582 -0.000008728 -0.000033242 -0.000018873 -0.000011312 -0.000006852 0.000000904 0.000006446 0.000023586 -0.000003107 0.000008297 0.000022714 -0.000005701 0.000011617 0.000008814 -0.000005260 -0.000001948 -0.000012142 0.000004375 0.000000376 -0.000000890 0.000037939 -0.000033358 -0.000020085 -0.000038128 -0.000002135 0.000003455 0.000036685 -0.000003434 -0.000034798 0.000003081 -0.000000412 0.000000787 0.000001750 -0.000005726 0.000005518 -0.000001400 -0.000003858 0.000004708 0.000005942 0.000001666 -0.000014253 0.000007396 -0.000000806 -0.000011876 0.000008364 0.000004014 0.000004966 0.000008430 0.000002328 0.000001737 -0.000004654 -0.000003220 0.000002124 0.000001649 -0.000004944 -0.000003766 0.000001956 -0.000000587 -0.000006318 0.000005952 -0.000002125 -0.000005607 0.000001149 0.000000305 0.000001715 0.000002940 -0.000002541 0.000005114 -0.000011490 0.000009408 0.000006604 -0.000000937 -0.000000303 0.000003193 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization penconazole CONF9 gas EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF9 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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/penconazole/gas/CONF9/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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7677 1.7551 1.3595 1.4553 1.3515 1.3239 1.3213 1.3612 1.5405 1.55 1.52 1.0923 1.5368 1.0961 1.092 1.0896 1.0908 1.4025 1.4006 1.5326 1.095 1.0943 1.3918 1.3907 1.0818 1.095 1.0941 1.0931 1.3896 1.081 1.3895 1.0819 1.0791 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.4911 109.3339 129.0307 102.549 102.6727 113.2434 113.7141 107.6488 109.5189 104.942 107.1998 114.9086 107.5907 110.0801 109.2138 107.765 107.0101 113.4064 107.4285 107.4745 110.6564 109.7011 107.9769 122.0118 121.7292 116.1769 114.7268 107.3856 109.5588 109.0479 110.2344 105.437 120.6349 116.5589 122.8045 122.5756 119.146 118.2766 111.177 112.2134 110.89 107.4985 107.7271 107.1143 118.6121 120.553 120.8348 118.943 120.734 120.3217 110.476 122.8257 126.6981 119.1906 119.9264 120.8829 114.9658 121.6758 123.3569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.4724 0.4659 -83.081 39.5198 155.4937 92.0661 -145.3331 -29.3592 -0.5183 179.3567 -176.1338 3.7412 -0.281 179.2927 0.3202 -179.5488 -0.016 -179.5816 60.4677 -177.6708 -61.3979 -173.6707 -51.8092 64.4637 -55.0713 66.7902 -176.9369 65.1464 -55.65 -174.6847 -62.9247 176.2789 57.2442 -177.7161 61.4875 -57.5472 151.3486 -32.0747 -80.8426 95.7341 32.4921 -150.9313 57.3167 178.6954 -67.2732 -63.6608 57.7179 171.7494 -179.5713 -58.1926 55.8388 -1.8935 177.6208 -178.6492 0.8651 -177.348 2.1488 -0.5823 178.9144 53.3944 -67.0375 173.2206 -67.0709 172.4972 52.7553 177.6273 57.1954 -62.5464 178.9359 -0.9535 -0.5968 179.5138 0.0445 179.6247 -179.4565 0.1237 -179.839 0.0076 0.0501 179.8967 -179.8962 0.2583 0.5218 -179.3237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00206 0.00251 0.00376 0.00517 0.00587 0.00839 0.01438 0.01705 0.01750 0.02033 0.02271 0.02301 0.02444 0.02667 0.02969 0.03193 0.03447 0.03682 0.03831 0.03879 0.04024 0.04210 0.04573 0.04586 0.04655 0.04791 0.05320 0.05666 0.05806 0.07245 0.07295 0.07537 0.08350 0.10575 0.10847 0.11380 0.11613 0.11767 0.12043 0.12128 0.12150 0.12453 0.14072 0.15218 0.15849 0.16085 0.16961 0.17242 0.18430 0.19560 0.20670 0.21200 0.22151 0.23284 0.23434 0.23515 0.24862 0.25384 0.25781 0.25927 0.27395 0.29110 0.29685 0.31357 0.32295 0.32439 0.32686 0.32831 0.33070 0.33445 0.33637 0.33906 0.34089 0.34389 0.34711 0.35029 0.35439 0.36221 0.36483 0.36792 0.37003 0.37478 0.38370 0.41038 0.42118 0.44656 0.46299 0.46347 0.49339 0.50850 0.50873 0.59810 Angle between quadratic step and forces= 69.82 degrees. 1 2 0.00044659 0.00000010 0.00000006 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 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 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 3.34038 3.31668 2.56914 2.75018 2.55387 2.50174 2.49682 2.57232 2.91115 2.92906 2.87239 2.06407 2.90407 2.07136 2.06367 2.05909 2.06125 2.65039 2.64669 2.89611 2.06928 2.06794 2.63019 2.62806 2.04424 2.06931 2.06752 2.06563 2.62590 2.04287 2.62576 2.04455 2.03925 2.03961 2.12042 1.90824 2.25201 1.78982 1.79198 1.97647 1.98469 1.87883 1.91147 1.83158 1.87099 2.00553 1.87781 1.92126 1.90614 1.88085 1.86768 1.97932 1.87498 1.87578 1.93132 1.91464 1.88455 2.12951 2.12457 2.02767 2.00236 1.87423 1.91216 1.90325 1.92395 1.84022 2.10548 2.03434 2.14334 2.13935 2.07949 2.06432 1.94041 1.95849 1.93540 1.87620 1.88019 1.86950 2.07017 2.10405 2.10896 2.07595 2.10721 2.10001 1.92817 2.14371 2.21130 2.08027 2.09311 2.10980 2.00653 2.12364 2.15298 3.08002 0.00813 -1.45004 0.68975 2.71388 1.60686 -2.53654 -0.51241 -0.00905 3.13037 -3.07411 0.06530 -0.00491 3.12925 0.00559 -3.13372 -0.00028 -3.13429 1.05536 -3.10094 -1.07160 -3.03113 -0.90424 1.12510 -0.96118 1.16571 -3.08813 1.13702 -0.97128 -3.04882 -1.09824 3.07665 0.99910 -3.10173 1.07316 -1.00439 2.64153 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-0.00024 -0.00012 -0.00020 -0.00008 -0.00019 -0.00007 -0.00041 -0.00045 -0.00040 -0.00038 -0.00042 -0.00037 -0.00048 -0.00052 -0.00046 0.00026 0.00023 0.00014 0.00011 -0.00019 -0.00023 -0.00008 -0.00012 -0.00012 -0.00011 -0.00012 -0.00006 -0.00005 -0.00006 -0.00020 -0.00019 -0.00020 -0.00008 -0.00007 -0.00005 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00007 -0.00005 -0.00008 -0.00006 0.00011 0.00009 0.00012 0.00010 3.34028 3.31675 2.56897 2.75033 2.55396 2.50180 2.49676 2.57228 2.91117 2.92905 2.87236 2.06407 2.90409 2.07133 2.06366 2.05906 2.06122 2.65042 2.64662 2.89612 2.06926 2.06791 2.63015 2.62806 2.04424 2.06929 2.06751 2.06562 2.62587 2.04287 2.62572 2.04454 2.03924 2.03960 2.12052 1.90824 2.25189 1.78987 1.79203 1.97650 1.98461 1.87883 1.91154 1.83157 1.87097 2.00550 1.87776 1.92125 1.90622 1.88082 1.86774 1.97927 1.87492 1.87571 1.93130 1.91467 1.88473 2.12944 2.12460 2.02772 2.00235 1.87419 1.91208 1.90324 1.92399 1.84032 2.10548 2.03438 2.14329 2.13935 2.07945 2.06435 1.94038 1.95846 1.93536 1.87622 1.88023 1.86954 2.07016 2.10407 2.10895 2.07589 2.10727 2.10000 1.92813 2.14359 2.21146 2.08023 2.09308 2.10987 2.00647 2.12366 2.15303 3.07963 0.00802 -1.44986 0.68983 2.71409 1.60669 -2.53680 -0.51254 -0.00905 3.13045 -3.07381 0.06568 -0.00471 3.12921 0.00570 -3.13370 -0.00048 -3.13425 1.05498 -3.10128 -1.07190 -3.03145 -0.90452 1.12486 -0.96156 1.16537 -3.08843 1.13684 -0.97134 -3.04911 -1.09841 3.07660 0.99883 -3.10190 1.07311 -1.00466 2.64129 -0.55993 -1.41117 1.67079 0.56690 -2.63432 0.99995 3.11837 -1.17454 -1.11147 1.00695 2.99723 -3.13459 -1.01617 0.97411 -0.03279 3.10030 -3.11788 0.01521 -3.09549 0.03728 -0.01024 3.12253 0.93179 -1.17013 3.02315 -1.17067 3.01059 0.92069 3.09998 0.99806 -1.09184 3.12294 -0.01671 -0.01047 3.13306 0.00076 3.13501 -3.13209 0.00217 -3.13885 0.00008 0.00080 3.13973 -3.13967 0.00460 0.00923 -3.12969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.002359 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.837067e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1555.9575646089 33 33 33 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 -0.0392688652 0.000000 5.397082 0.000000 4.605656 6.653574 0.000000 5.835222 7.572206 1.359528 0.000000 6.190064 6.604612 2.195774 2.264230 0.000000 3.118001 6.091681 2.512502 3.271897 4.434641 0.000000 4.544854 6.876363 3.111956 3.235173 4.825934 1.540513 0.000000 3.534176 6.730613 1.455333 2.456295 3.613314 1.549991 2.580750 0.000000 2.760128 4.572544 3.007130 3.950403 4.361669 1.520003 2.562622 2.507436 0.000000 5.403754 8.385096 3.795748 3.624117 5.652034 2.594032 1.536766 3.138627 3.945880 0.000000 1.767656 4.008136 3.928323 5.079249 5.167902 2.556883 3.828771 3.275901 1.402528 5.082736 0.000000 4.030931 4.016183 3.339717 4.001540 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4.417209 5.395891 4.431981 3.760943 2.617836 6.492773 5.409077 3.759609 7.005943 6.120026 7.405801 4.666495 4.460837 0.000000 7.655197 8.268630 3.133866 2.101943 2.152552 5.193244 4.964380 4.480285 5.537480 5.387978 6.654674 5.128291 6.792446 7.322679 5.940009 3.136324 6.992908 1.079313 6.197797 5.812268 4.063683 4.677901 5.177312 5.594373 4.766784 4.448250 7.487722 6.923363 7.298332 8.271544 5.987161 4.165391 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4337390 0.2384352 0.1890581 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= 502 RedAO= T EigKep= 2.21D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.69D-07 NBFU= 499 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32622266771 -1589.32622267 1 1.584221768152e+03 -6.852173240845e+03 2.122706954281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.92% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D+02 7.42D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D+01 1.04D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D-01 5.43D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-03 3.89D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 7.02D-06 2.05D-04. 93 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-08 9.91D-06. 36 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 627 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.022 -13.212 189.858 -6.213 -21.508 154.811 331.084 -21.267 289.956 -14.253 -52.314 254.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50487.100S Tue Jul 27 19:50:17 2021 3.70926495e-01 -9.22887399e-01 -1.95033486e-01 2.34021718e+02 -1.32119008e+01 1.89858444e+02 -6.21311468e+00 -2.15083308e+01 1.54811040e+02 -4.0712 -2.1213 -0.0021 0.0002 0.0009 2.2733 21.1381 30.5031 40.4081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1358 30.4951 40.4055 46.3818 80.3756 91.3392 120.3638 150.4774 170.3217 184.5336 207.9234 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-0.000034786 0.000003082 -0.000000416 0.000000784 0.000001749 -0.000005728 0.000005519 -0.000001400 -0.000003857 0.000004709 0.000005943 0.000001664 -0.000014253 0.000007398 -0.000000808 -0.000011874 0.000008364 0.000004014 0.000004966 0.000008431 0.000002330 0.000001737 -0.000004652 -0.000003221 0.000002121 0.000001648 -0.000004945 -0.000003765 0.000001955 -0.000000587 -0.000006319 0.000005951 -0.000002124 -0.000005607 0.000001148 0.000000304 0.000001709 0.000002947 -0.000002544 0.000005103 -0.000011484 0.000009410 0.000006612 -0.000000933 -0.000000296 0.000003203 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF9/opt-b3l #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 penconazole CONF9 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1555.9575646089 33 33 33 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 -0.0392688652 0.000000 5.397082 0.000000 4.605656 6.653574 0.000000 5.835222 7.572206 1.359528 0.000000 6.190064 6.604612 2.195774 2.264230 0.000000 3.118001 6.091681 2.512502 3.271897 4.434641 0.000000 4.544854 6.876363 3.111956 3.235173 4.825934 1.540513 0.000000 3.534176 6.730613 1.455333 2.456295 3.613314 1.549991 2.580750 0.000000 2.760128 4.572544 3.007130 3.950403 4.361669 1.520003 2.562622 2.507436 0.000000 5.403754 8.385096 3.795748 3.624117 5.652034 2.594032 1.536766 3.138627 3.945880 0.000000 1.767656 4.008136 3.928323 5.079249 5.167902 2.556883 3.828771 3.275901 1.402528 5.082736 0.000000 4.030931 4.016183 3.339717 4.001540 4.043965 2.551698 2.972046 3.405679 1.400568 4.495634 2.379450 0.000000 5.202537 8.950790 4.795399 4.887818 6.851498 3.127192 2.584700 3.747052 4.499065 1.532554 5.331993 5.352328 0.000000 2.694788 2.718497 4.888634 6.023953 5.656704 3.849444 4.977765 4.505928 2.453461 6.341779 1.391834 2.775866 6.657757 0.000000 4.535793 2.728437 4.415984 5.127527 4.627632 3.842749 4.340608 4.598035 2.448078 5.872393 2.769446 1.390710 6.673344 2.417369 0.000000 4.902220 6.019728 1.351452 2.211634 1.321259 3.431030 4.168987 2.534081 3.347413 5.066554 4.020750 3.379239 6.070905 4.641310 4.081774 0.000000 3.994228 1.755109 5.077905 6.028667 5.403546 4.336672 5.167358 5.037549 2.817448 6.659247 2.391745 2.394800 7.224695 1.389567 1.389491 4.654178 0.000000 6.603604 7.489681 2.093574 1.323864 1.361214 4.282564 4.291154 3.493809 4.593446 4.853867 5.649624 4.321142 6.174732 6.355428 5.183858 2.094696 6.138182 0.000000 2.634496 6.513265 3.394271 4.193891 5.420151 1.092259 2.141612 2.113894 2.117858 2.776637 2.664496 3.366699 2.723479 4.037098 4.536678 4.326382 4.788184 5.281583 0.000000 4.690571 6.654320 4.069833 4.237519 5.634467 2.143659 1.096114 3.501616 2.719569 2.161438 3.878908 2.981475 2.859156 4.897966 4.210667 4.984012 5.017181 5.181429 2.484108 0.000000 5.224357 6.808126 2.820398 2.629560 4.141549 2.172772 1.092049 2.840445 2.853516 2.139700 4.242690 2.794905 3.495687 5.233880 4.125382 3.749276 5.169130 3.500776 3.051993 1.759086 0.000000 4.200958 7.804951 2.062813 2.602831 4.212237 2.186622 2.806751 1.089623 3.460019 2.782398 4.227181 4.364308 3.259321 5.519224 5.622586 3.302961 6.097651 3.815286 2.456961 3.809483 3.154255 0.000000 2.919462 6.526755 2.064247 3.291921 3.939067 2.175349 3.511652 1.090768 2.719995 4.097063 3.002869 3.780644 4.443852 4.171246 4.765843 2.686678 4.913801 4.133561 2.417077 4.303759 3.845607 1.763715 0.000000 6.375974 8.930401 4.558914 4.129561 6.179580 3.503952 2.136902 4.121593 4.694893 1.095018 5.911413 5.001633 2.154799 7.089410 6.337064 5.777763 7.255423 5.244665 3.755977 2.440738 2.419806 3.788957 5.127023 0.000000 5.710441 8.794369 3.346835 2.993550 5.178972 2.900796 2.164514 2.867775 4.321763 1.094305 5.454518 4.873662 2.169400 6.733711 6.262236 4.678095 7.061572 4.272377 3.207096 3.061391 2.437537 2.254201 3.854533 1.741976 0.000000 4.903014 4.856669 3.225090 3.510749 3.790567 2.749236 2.630109 3.532674 2.146533 4.095609 3.367151 1.081764 5.192517 3.857426 2.128300 3.409804 3.366979 3.789484 3.705283 2.703252 2.106269 4.349048 4.165496 4.420835 4.437495 0.000000 5.175565 8.730786 5.442317 5.621226 7.449683 3.390886 2.810876 4.363513 4.524799 2.181814 5.265747 5.339032 1.095031 6.508055 6.568385 6.633119 7.063547 6.853638 2.864385 2.651581 3.800815 4.086195 4.994965 2.552250 3.084212 5.247871 0.000000 4.483435 8.752494 4.550071 4.888473 6.715275 2.902011 2.928160 3.297273 4.289187 2.193982 4.909956 5.360115 1.094086 6.282414 6.644291 5.788444 7.023665 6.188808 2.259089 3.341767 3.889616 2.767849 3.777796 3.079363 2.521376 5.382530 1.765385 0.000000 6.180619 10.039525 5.557640 5.483301 7.582150 4.158997 3.521698 4.581308 5.570301 2.176749 6.405919 6.389258 1.093086 7.742279 7.727399 6.880688 8.311179 6.781633 3.769487 3.810434 4.303044 3.905063 5.278826 2.455966 2.534561 6.151321 1.767157 1.759470 0.000000 2.808097 2.864073 5.744275 6.951127 6.500391 4.709431 5.925661 5.273669 3.427505 7.218876 2.153035 3.856881 7.383370 1.081040 3.399475 5.443949 2.153943 7.280233 4.726863 5.831173 6.257608 6.245689 4.767149 8.012198 7.605817 4.938462 7.199710 6.908573 8.453180 0.000000 5.617469 2.871991 5.019836 5.530663 4.840088 4.705583 4.964748 5.416342 3.424992 6.483714 3.851331 2.154658 7.417184 3.396863 1.081927 4.576796 2.149226 5.384020 5.479147 4.793277 4.560449 6.411545 5.673109 6.810257 6.860305 2.456201 7.306085 7.493589 8.438034 4.293095 0.000000 4.379506 5.386224 2.138240 3.238834 2.148103 3.661310 4.689760 2.862427 3.261455 5.696917 3.553730 3.415402 6.528734 3.993801 3.861808 1.079123 4.122916 3.152715 4.417209 5.395891 4.431981 3.760943 2.617836 6.492773 5.409077 3.759609 7.005943 6.120026 7.405801 4.666495 4.460837 0.000000 7.655197 8.268630 3.133866 2.101943 2.152552 5.193244 4.964380 4.480285 5.537480 5.387978 6.654674 5.128291 6.792446 7.322679 5.940009 3.136324 6.992908 1.079313 6.197797 5.812268 4.063683 4.677901 5.177312 5.594373 4.766784 4.448250 7.487722 6.923363 7.298332 8.271544 5.987161 4.165391 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4337390 0.2384352 0.1890581 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= 502 RedAO= T EigKep= 2.21D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.69D-07 NBFU= 499 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32622266765 -1589.32622267 1 1.584221768189e+03 -6.852173240451e+03 2.122706953851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT391.400S Tue Jul 27 19:50:42 2021 GINC-DEPAZ22 PAULAPLA 27-Jul-2021 0 Wavefunction penconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3262227 RMSD=5.069e-09 Dipole=-0.5744696,0.8085518,0.2087412 Quadrupole=0.2895711,-5.9615029,5.6719318,-0.8524663,-0.6551883,-3.6051104 PG=C01 [X(C13H15Cl2N3)] 0 -0.0362086317 1.3024347453 2.749437354 0 4.6413681406 0.7302853939 0.1185783593 0 -1.4835933841 -1.8355763328 -0.2952351739 0 -2.1782659927 -2.1837986855 -1.4108015582 0 -0.3029474472 -3.4384502711 -1.2216771591 0 -1.4494045815 0.6532789001 0.0469565849 0 -2.079054993 1.048036354 -1.302445602 0 -1.9131411966 -0.7355871064 0.5553564277 0 0.0692970957 0.7157134389 0.0544544885 0 -3.6129176299 1.1423524985 -1.2980408516 0 0.7967999918 0.9791509613 1.2242519719 0 0.8233580788 0.4434017102 -1.0939480698 0 -4.1920208482 2.1216573262 -0.2712390626 0 2.1881091823 0.9925738914 1.2600480613 0 2.214068125 0.4426906924 -1.0938054024 0 -0.3674445761 -2.5926385059 -0.2086774816 0 2.88651824 0.7215825766 0.0897122429 0 -1.431213915 -3.1479120027 -1.9255979592 0 -1.8054948259 1.3615321133 0.7983605215 0 -1.6588505992 2.0178180587 -1.5929942372 0 -1.7915269144 0.3310919477 -2.0743841396 0 -3.0000271968 -0.7780624529 0.6197996238 0 -1.5094820628 -0.9157125468 1.5525465152 0 -3.9246446415 1.4507915104 -2.3014135757 0 -4.0408306508 0.1455899802 -1.1536195573 0 0.3108742896 0.2161000374 -2.0191007 0 -3.7429269382 3.1149669429 -0.3748931962 0 -4.0231988026 1.790033417 0.7576186105 0 -5.2719701949 2.2294328178 -0.4013603949 0 2.7120813962 1.207827934 2.18079023 0 2.7669703743 0.2222193324 -1.9972751298 0 0.3490782505 -2.4890236993 0.5915512818 0 -1.7133315905 -3.6604673701 -2.832578545 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF9/opt-b3l #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 penconazole CONF9 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1555.9575646089 33 33 33 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 -0.0392688652 0.000000 5.397082 0.000000 4.605656 6.653574 0.000000 5.835222 7.572206 1.359528 0.000000 6.190064 6.604612 2.195774 2.264230 0.000000 3.118001 6.091681 2.512502 3.271897 4.434641 0.000000 4.544854 6.876363 3.111956 3.235173 4.825934 1.540513 0.000000 3.534176 6.730613 1.455333 2.456295 3.613314 1.549991 2.580750 0.000000 2.760128 4.572544 3.007130 3.950403 4.361669 1.520003 2.562622 2.507436 0.000000 5.403754 8.385096 3.795748 3.624117 5.652034 2.594032 1.536766 3.138627 3.945880 0.000000 1.767656 4.008136 3.928323 5.079249 5.167902 2.556883 3.828771 3.275901 1.402528 5.082736 0.000000 4.030931 4.016183 3.339717 4.001540 4.043965 2.551698 2.972046 3.405679 1.400568 4.495634 2.379450 0.000000 5.202537 8.950790 4.795399 4.887818 6.851498 3.127192 2.584700 3.747052 4.499065 1.532554 5.331993 5.352328 0.000000 2.694788 2.718497 4.888634 6.023953 5.656704 3.849444 4.977765 4.505928 2.453461 6.341779 1.391834 2.775866 6.657757 0.000000 4.535793 2.728437 4.415984 5.127527 4.627632 3.842749 4.340608 4.598035 2.448078 5.872393 2.769446 1.390710 6.673344 2.417369 0.000000 4.902220 6.019728 1.351452 2.211634 1.321259 3.431030 4.168987 2.534081 3.347413 5.066554 4.020750 3.379239 6.070905 4.641310 4.081774 0.000000 3.994228 1.755109 5.077905 6.028667 5.403546 4.336672 5.167358 5.037549 2.817448 6.659247 2.391745 2.394800 7.224695 1.389567 1.389491 4.654178 0.000000 6.603604 7.489681 2.093574 1.323864 1.361214 4.282564 4.291154 3.493809 4.593446 4.853867 5.649624 4.321142 6.174732 6.355428 5.183858 2.094696 6.138182 0.000000 2.634496 6.513265 3.394271 4.193891 5.420151 1.092259 2.141612 2.113894 2.117858 2.776637 2.664496 3.366699 2.723479 4.037098 4.536678 4.326382 4.788184 5.281583 0.000000 4.690571 6.654320 4.069833 4.237519 5.634467 2.143659 1.096114 3.501616 2.719569 2.161438 3.878908 2.981475 2.859156 4.897966 4.210667 4.984012 5.017181 5.181429 2.484108 0.000000 5.224357 6.808126 2.820398 2.629560 4.141549 2.172772 1.092049 2.840445 2.853516 2.139700 4.242690 2.794905 3.495687 5.233880 4.125382 3.749276 5.169130 3.500776 3.051993 1.759086 0.000000 4.200958 7.804951 2.062813 2.602831 4.212237 2.186622 2.806751 1.089623 3.460019 2.782398 4.227181 4.364308 3.259321 5.519224 5.622586 3.302961 6.097651 3.815286 2.456961 3.809483 3.154255 0.000000 2.919462 6.526755 2.064247 3.291921 3.939067 2.175349 3.511652 1.090768 2.719995 4.097063 3.002869 3.780644 4.443852 4.171246 4.765843 2.686678 4.913801 4.133561 2.417077 4.303759 3.845607 1.763715 0.000000 6.375974 8.930401 4.558914 4.129561 6.179580 3.503952 2.136902 4.121593 4.694893 1.095018 5.911413 5.001633 2.154799 7.089410 6.337064 5.777763 7.255423 5.244665 3.755977 2.440738 2.419806 3.788957 5.127023 0.000000 5.710441 8.794369 3.346835 2.993550 5.178972 2.900796 2.164514 2.867775 4.321763 1.094305 5.454518 4.873662 2.169400 6.733711 6.262236 4.678095 7.061572 4.272377 3.207096 3.061391 2.437537 2.254201 3.854533 1.741976 0.000000 4.903014 4.856669 3.225090 3.510749 3.790567 2.749236 2.630109 3.532674 2.146533 4.095609 3.367151 1.081764 5.192517 3.857426 2.128300 3.409804 3.366979 3.789484 3.705283 2.703252 2.106269 4.349048 4.165496 4.420835 4.437495 0.000000 5.175565 8.730786 5.442317 5.621226 7.449683 3.390886 2.810876 4.363513 4.524799 2.181814 5.265747 5.339032 1.095031 6.508055 6.568385 6.633119 7.063547 6.853638 2.864385 2.651581 3.800815 4.086195 4.994965 2.552250 3.084212 5.247871 0.000000 4.483435 8.752494 4.550071 4.888473 6.715275 2.902011 2.928160 3.297273 4.289187 2.193982 4.909956 5.360115 1.094086 6.282414 6.644291 5.788444 7.023665 6.188808 2.259089 3.341767 3.889616 2.767849 3.777796 3.079363 2.521376 5.382530 1.765385 0.000000 6.180619 10.039525 5.557640 5.483301 7.582150 4.158997 3.521698 4.581308 5.570301 2.176749 6.405919 6.389258 1.093086 7.742279 7.727399 6.880688 8.311179 6.781633 3.769487 3.810434 4.303044 3.905063 5.278826 2.455966 2.534561 6.151321 1.767157 1.759470 0.000000 2.808097 2.864073 5.744275 6.951127 6.500391 4.709431 5.925661 5.273669 3.427505 7.218876 2.153035 3.856881 7.383370 1.081040 3.399475 5.443949 2.153943 7.280233 4.726863 5.831173 6.257608 6.245689 4.767149 8.012198 7.605817 4.938462 7.199710 6.908573 8.453180 0.000000 5.617469 2.871991 5.019836 5.530663 4.840088 4.705583 4.964748 5.416342 3.424992 6.483714 3.851331 2.154658 7.417184 3.396863 1.081927 4.576796 2.149226 5.384020 5.479147 4.793277 4.560449 6.411545 5.673109 6.810257 6.860305 2.456201 7.306085 7.493589 8.438034 4.293095 0.000000 4.379506 5.386224 2.138240 3.238834 2.148103 3.661310 4.689760 2.862427 3.261455 5.696917 3.553730 3.415402 6.528734 3.993801 3.861808 1.079123 4.122916 3.152715 4.417209 5.395891 4.431981 3.760943 2.617836 6.492773 5.409077 3.759609 7.005943 6.120026 7.405801 4.666495 4.460837 0.000000 7.655197 8.268630 3.133866 2.101943 2.152552 5.193244 4.964380 4.480285 5.537480 5.387978 6.654674 5.128291 6.792446 7.322679 5.940009 3.136324 6.992908 1.079313 6.197797 5.812268 4.063683 4.677901 5.177312 5.594373 4.766784 4.448250 7.487722 6.923363 7.298332 8.271544 5.987161 4.165391 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4337390 0.2384352 0.1890581 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= 502 RedAO= T EigKep= 2.21D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.69D-07 NBFU= 499 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32622266766 -1589.32622267 1 1.584221768189e+03 -6.852173240451e+03 2.122706953851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 4.9716 249.39 0.0065 0.000 72 76 0.28482 73 76 -0.26301 74 75 0.56963 74 76 0.11722 -1589.14352153 2 Singlet-A 5.5006 225.40 0.0654 0.000 73 75 0.39426 74 75 -0.14200 74 76 0.54698 3 Singlet-A 5.6240 220.46 0.0666 0.000 72 75 0.37872 72 76 0.16211 73 75 0.49000 73 76 0.16928 74 76 -0.24214 4 Singlet-A 5.6811 218.24 0.0129 0.000 72 75 -0.20571 72 76 0.32558 73 76 0.56369 74 76 0.13740 5 Singlet-A 5.6928 217.79 0.0001 0.000 74 77 0.56049 74 78 -0.40416 6 Singlet-A 5.9832 207.22 0.0008 0.000 71 75 0.69941 7 Singlet-A 6.0153 206.11 0.0087 0.000 71 76 0.53975 71 77 0.22384 71 78 0.29978 71 79 0.12898 74 77 0.10342 74 78 0.14815 8 Singlet-A 6.0416 205.22 0.0075 0.000 71 76 0.16150 72 77 -0.30963 72 78 0.22870 73 77 0.33577 73 78 -0.22059 74 77 -0.20166 74 78 -0.30908 9 Singlet-A 6.0584 204.65 0.0138 0.000 71 76 -0.20255 72 77 -0.22926 72 78 0.16293 73 77 0.22489 73 78 -0.17860 74 77 0.31728 74 78 0.41267 10 Singlet-A 6.1077 203.00 0.0036 0.000 71 76 -0.36921 71 77 0.31343 71 78 0.41265 71 79 0.18495 74 78 -0.12162 PT24404.500S Tue Jul 27 20:16:08 2021 GINC-DEPAZ22 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3262227 RMSD=4.973e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.0362086317 1.3024347453 2.749437354 0 4.6413681406 0.7302853939 0.1185783593 0 -1.4835933841 -1.8355763328 -0.2952351739 0 -2.1782659927 -2.1837986855 -1.4108015582 0 -0.3029474472 -3.4384502711 -1.2216771591 0 -1.4494045815 0.6532789001 0.0469565849 0 -2.079054993 1.048036354 -1.302445602 0 -1.9131411966 -0.7355871064 0.5553564277 0 0.0692970957 0.7157134389 0.0544544885 0 -3.6129176299 1.1423524985 -1.2980408516 0 0.7967999918 0.9791509613 1.2242519719 0 0.8233580788 0.4434017102 -1.0939480698 0 -4.1920208482 2.1216573262 -0.2712390626 0 2.1881091823 0.9925738914 1.2600480613 0 2.214068125 0.4426906924 -1.0938054024 0 -0.3674445761 -2.5926385059 -0.2086774816 0 2.88651824 0.7215825766 0.0897122429 0 -1.431213915 -3.1479120027 -1.9255979592 0 -1.8054948259 1.3615321133 0.7983605215 0 -1.6588505992 2.0178180587 -1.5929942372 0 -1.7915269144 0.3310919477 -2.0743841396 0 -3.0000271968 -0.7780624529 0.6197996238 0 -1.5094820628 -0.9157125468 1.5525465152 0 -3.9246446415 1.4507915104 -2.3014135757 0 -4.0408306508 0.1455899802 -1.1536195573 0 0.3108742896 0.2161000374 -2.0191007 0 -3.7429269382 3.1149669429 -0.3748931962 0 -4.0231988026 1.790033417 0.7576186105 0 -5.2719701949 2.2294328178 -0.4013603949 0 2.7120813962 1.207827934 2.18079023 0 2.7669703743 0.2222193324 -1.9972751298 0 0.3490782505 -2.4890236993 0.5915512818 0 -1.7133315905 -3.6604673701 -2.832578545 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF9/opt-b3l #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 penconazole CONF9 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 961 A 853 A 853 1243 961 74 74 1555.9575646089 33 33 33 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 -0.0392688652 0.000000 5.397082 0.000000 4.605656 6.653574 0.000000 5.835222 7.572206 1.359528 0.000000 6.190064 6.604612 2.195774 2.264230 0.000000 3.118001 6.091681 2.512502 3.271897 4.434641 0.000000 4.544854 6.876363 3.111956 3.235173 4.825934 1.540513 0.000000 3.534176 6.730613 1.455333 2.456295 3.613314 1.549991 2.580750 0.000000 2.760128 4.572544 3.007130 3.950403 4.361669 1.520003 2.562622 2.507436 0.000000 5.403754 8.385096 3.795748 3.624117 5.652034 2.594032 1.536766 3.138627 3.945880 0.000000 1.767656 4.008136 3.928323 5.079249 5.167902 2.556883 3.828771 3.275901 1.402528 5.082736 0.000000 4.030931 4.016183 3.339717 4.001540 4.043965 2.551698 2.972046 3.405679 1.400568 4.495634 2.379450 0.000000 5.202537 8.950790 4.795399 4.887818 6.851498 3.127192 2.584700 3.747052 4.499065 1.532554 5.331993 5.352328 0.000000 2.694788 2.718497 4.888634 6.023953 5.656704 3.849444 4.977765 4.505928 2.453461 6.341779 1.391834 2.775866 6.657757 0.000000 4.535793 2.728437 4.415984 5.127527 4.627632 3.842749 4.340608 4.598035 2.448078 5.872393 2.769446 1.390710 6.673344 2.417369 0.000000 4.902220 6.019728 1.351452 2.211634 1.321259 3.431030 4.168987 2.534081 3.347413 5.066554 4.020750 3.379239 6.070905 4.641310 4.081774 0.000000 3.994228 1.755109 5.077905 6.028667 5.403546 4.336672 5.167358 5.037549 2.817448 6.659247 2.391745 2.394800 7.224695 1.389567 1.389491 4.654178 0.000000 6.603604 7.489681 2.093574 1.323864 1.361214 4.282564 4.291154 3.493809 4.593446 4.853867 5.649624 4.321142 6.174732 6.355428 5.183858 2.094696 6.138182 0.000000 2.634496 6.513265 3.394271 4.193891 5.420151 1.092259 2.141612 2.113894 2.117858 2.776637 2.664496 3.366699 2.723479 4.037098 4.536678 4.326382 4.788184 5.281583 0.000000 4.690571 6.654320 4.069833 4.237519 5.634467 2.143659 1.096114 3.501616 2.719569 2.161438 3.878908 2.981475 2.859156 4.897966 4.210667 4.984012 5.017181 5.181429 2.484108 0.000000 5.224357 6.808126 2.820398 2.629560 4.141549 2.172772 1.092049 2.840445 2.853516 2.139700 4.242690 2.794905 3.495687 5.233880 4.125382 3.749276 5.169130 3.500776 3.051993 1.759086 0.000000 4.200958 7.804951 2.062813 2.602831 4.212237 2.186622 2.806751 1.089623 3.460019 2.782398 4.227181 4.364308 3.259321 5.519224 5.622586 3.302961 6.097651 3.815286 2.456961 3.809483 3.154255 0.000000 2.919462 6.526755 2.064247 3.291921 3.939067 2.175349 3.511652 1.090768 2.719995 4.097063 3.002869 3.780644 4.443852 4.171246 4.765843 2.686678 4.913801 4.133561 2.417077 4.303759 3.845607 1.763715 0.000000 6.375974 8.930401 4.558914 4.129561 6.179580 3.503952 2.136902 4.121593 4.694893 1.095018 5.911413 5.001633 2.154799 7.089410 6.337064 5.777763 7.255423 5.244665 3.755977 2.440738 2.419806 3.788957 5.127023 0.000000 5.710441 8.794369 3.346835 2.993550 5.178972 2.900796 2.164514 2.867775 4.321763 1.094305 5.454518 4.873662 2.169400 6.733711 6.262236 4.678095 7.061572 4.272377 3.207096 3.061391 2.437537 2.254201 3.854533 1.741976 0.000000 4.903014 4.856669 3.225090 3.510749 3.790567 2.749236 2.630109 3.532674 2.146533 4.095609 3.367151 1.081764 5.192517 3.857426 2.128300 3.409804 3.366979 3.789484 3.705283 2.703252 2.106269 4.349048 4.165496 4.420835 4.437495 0.000000 5.175565 8.730786 5.442317 5.621226 7.449683 3.390886 2.810876 4.363513 4.524799 2.181814 5.265747 5.339032 1.095031 6.508055 6.568385 6.633119 7.063547 6.853638 2.864385 2.651581 3.800815 4.086195 4.994965 2.552250 3.084212 5.247871 0.000000 4.483435 8.752494 4.550071 4.888473 6.715275 2.902011 2.928160 3.297273 4.289187 2.193982 4.909956 5.360115 1.094086 6.282414 6.644291 5.788444 7.023665 6.188808 2.259089 3.341767 3.889616 2.767849 3.777796 3.079363 2.521376 5.382530 1.765385 0.000000 6.180619 10.039525 5.557640 5.483301 7.582150 4.158997 3.521698 4.581308 5.570301 2.176749 6.405919 6.389258 1.093086 7.742279 7.727399 6.880688 8.311179 6.781633 3.769487 3.810434 4.303044 3.905063 5.278826 2.455966 2.534561 6.151321 1.767157 1.759470 0.000000 2.808097 2.864073 5.744275 6.951127 6.500391 4.709431 5.925661 5.273669 3.427505 7.218876 2.153035 3.856881 7.383370 1.081040 3.399475 5.443949 2.153943 7.280233 4.726863 5.831173 6.257608 6.245689 4.767149 8.012198 7.605817 4.938462 7.199710 6.908573 8.453180 0.000000 5.617469 2.871991 5.019836 5.530663 4.840088 4.705583 4.964748 5.416342 3.424992 6.483714 3.851331 2.154658 7.417184 3.396863 1.081927 4.576796 2.149226 5.384020 5.479147 4.793277 4.560449 6.411545 5.673109 6.810257 6.860305 2.456201 7.306085 7.493589 8.438034 4.293095 0.000000 4.379506 5.386224 2.138240 3.238834 2.148103 3.661310 4.689760 2.862427 3.261455 5.696917 3.553730 3.415402 6.528734 3.993801 3.861808 1.079123 4.122916 3.152715 4.417209 5.395891 4.431981 3.760943 2.617836 6.492773 5.409077 3.759609 7.005943 6.120026 7.405801 4.666495 4.460837 0.000000 7.655197 8.268630 3.133866 2.101943 2.152552 5.193244 4.964380 4.480285 5.537480 5.387978 6.654674 5.128291 6.792446 7.322679 5.940009 3.136324 6.992908 1.079313 6.197797 5.812268 4.063683 4.677901 5.177312 5.594373 4.766784 4.448250 7.487722 6.923363 7.298332 8.271544 5.987161 4.165391 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4337390 0.2384352 0.1890581 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= 853 RedAO= T EigKep= 1.00D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.07D-07 NBFU= 850 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= 951 949 951 951 951 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.33015799300 -1589.38157628653 -0.051418293527 -1589.38135656971 0.000219716825 -1589.38194682799 -0.000590258288 -1589.38196773990 -0.000020911902 -1589.38197201505 -0.000004275153 -1589.38197300581 -0.000000990760 -1589.38197303702 -0.000000031213 -1589.38197304969 -0.000000012666 -1589.38197305037 -0.000000000684 -1589.38197305032 0.000000000049 -1589.38197305053 -0.000000000202 -1589.38197305035 0.000000000171 -1589.38197305 13 1.583991142227e+03 -6.852320099947e+03 2.123028688926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT23929.600S Tue Jul 27 20:41:05 2021 GINC-DEPAZ22 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3819731 RMSD=2.728e-09 Dipole=-0.5670839,0.7968522,0.2052903 Quadrupole=0.2146336,-5.7033055,5.4886719,-0.82961,-0.6099113,-3.5434311 PG=C01 [X(C13H15Cl2N3)] 0 -0.0362086317 1.3024347453 2.749437354 0 4.6413681406 0.7302853939 0.1185783593 0 -1.4835933841 -1.8355763328 -0.2952351739 0 -2.1782659927 -2.1837986855 -1.4108015582 0 -0.3029474472 -3.4384502711 -1.2216771591 0 -1.4494045815 0.6532789001 0.0469565849 0 -2.079054993 1.048036354 -1.302445602 0 -1.9131411966 -0.7355871064 0.5553564277 0 0.0692970957 0.7157134389 0.0544544885 0 -3.6129176299 1.1423524985 -1.2980408516 0 0.7967999918 0.9791509613 1.2242519719 0 0.8233580788 0.4434017102 -1.0939480698 0 -4.1920208482 2.1216573262 -0.2712390626 0 2.1881091823 0.9925738914 1.2600480613 0 2.214068125 0.4426906924 -1.0938054024 0 -0.3674445761 -2.5926385059 -0.2086774816 0 2.88651824 0.7215825766 0.0897122429 0 -1.431213915 -3.1479120027 -1.9255979592 0 -1.8054948259 1.3615321133 0.7983605215 0 -1.6588505992 2.0178180587 -1.5929942372 0 -1.7915269144 0.3310919477 -2.0743841396 0 -3.0000271968 -0.7780624529 0.6197996238 0 -1.5094820628 -0.9157125468 1.5525465152 0 -3.9246446415 1.4507915104 -2.3014135757 0 -4.0408306508 0.1455899802 -1.1536195573 0 0.3108742896 0.2161000374 -2.0191007 0 -3.7429269382 3.1149669429 -0.3748931962 0 -4.0231988026 1.790033417 0.7576186105 0 -5.2719701949 2.2294328178 -0.4013603949 0 2.7120813962 1.207827934 2.18079023 0 2.7669703743 0.2222193324 -1.9972751298 0 0.3490782505 -2.4890236993 0.5915512818 0 -1.7133315905 -3.6604673701 -2.832578545