Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization tetraconazole CONF194 gas EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614252/Gau-16846.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614252/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF194/opt-b3 #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 tetraconazole CONF194 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.732 1.7233 1.3562 1.347 1.3498 1.3437 1.4303 1.3399 1.3341 1.4388 1.34 1.3107 1.3076 1.3486 1.5295 1.5224 1.508 1.0927 1.0919 1.0893 1.0931 1.0914 1.3933 1.392 1.3858 1.3828 1.0812 1.5305 1.383 1.0804 1.384 1.0805 1.0794 1.0927 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.1002 120.5189 109.6399 129.7834 102.7042 102.5822 111.2149 113.4899 105.9168 111.3398 105.6645 108.7318 111.3394 108.644 107.9322 109.2339 112.5648 106.9636 109.4509 107.6411 112.1532 110.3753 109.5504 107.6387 121.7566 121.5534 116.6405 120.5424 117.1464 122.3022 122.4206 119.7755 117.8004 105.9265 111.5213 108.3376 112.4051 110.4132 108.1741 118.9841 120.3385 120.6771 119.0242 120.458 120.5163 110.2358 123.2652 126.4984 119.412 119.9764 120.611 108.4396 109.2277 109.0707 109.4206 109.4364 111.1976 114.8358 121.8339 123.33 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -128.1098 111.9056 -6.3095 -62.3899 56.402 178.571 -177.8198 -0.3246 61.8917 -58.4443 -174.0916 -115.0379 124.626 8.9788 0.4855 -179.7725 177.6774 -2.5807 0.0703 -179.7348 -0.4069 179.8615 0.2098 -179.9884 -174.0448 -54.0571 64.6029 59.4906 179.4784 -61.8617 -59.7221 60.2657 178.9256 -60.5918 57.7032 176.0561 67.0476 -174.6575 -56.3045 -175.0718 -56.7769 61.5761 -142.2458 40.3984 91.3556 -86.0003 -24.6572 157.9869 -0.0892 -178.9678 177.3901 -1.4886 178.7953 -0.5014 1.3105 -177.9862 -178.2565 1.5706 0.6582 -179.5148 -0.3056 -179.8546 179.0043 -0.5447 179.2455 60.6798 -60.3292 63.6634 -54.9023 -175.9113 -59.7188 -178.2844 60.7066 -179.8624 0.4249 0.3112 -179.4015 179.6925 -0.5964 -0.7588 178.9523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2391.3636402357 34 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.19D-07 NBFU= 586 Berny optimization. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00198 0.00355 0.00385 0.00496 0.00544 0.01649 0.01752 0.02177 0.02233 0.02276 0.02277 0.02294 0.02305 0.02309 0.02319 0.02432 0.02611 0.02638 0.03958 0.04412 0.05017 0.05177 0.05401 0.05504 0.05750 0.05854 0.06001 0.06247 0.07754 0.08427 0.08857 0.09447 0.10998 0.12786 0.13660 0.15756 0.15860 0.15995 0.16002 0.16008 0.16035 0.16379 0.17059 0.18473 0.19888 0.21432 0.22364 0.22573 0.23108 0.23313 0.23435 0.23996 0.24289 0.24694 0.24810 0.24986 0.25114 0.26359 0.28061 0.29124 0.29728 0.30849 0.31357 0.32747 0.33196 0.34488 0.34535 0.34565 0.34681 0.34723 0.34964 0.35309 0.35895 0.35953 0.35999 0.36139 0.36876 0.38692 0.40648 0.43521 0.45042 0.47398 0.47927 0.48204 0.48652 0.48999 0.52707 0.54437 0.54803 0.55019 0.56356 0.57122 0.58676 0.64730 0.68890 -3.04060805e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.33023 3.31437 2.59539 2.57721 2.57659 2.55829 2.75440 2.54009 2.56576 2.74307 2.55464 2.50008 2.49466 2.57372 2.91508 2.88641 2.87006 2.06258 2.06369 2.05915 2.06407 2.05947 2.64745 2.64922 2.63293 2.62440 2.04414 2.91310 2.62337 2.04262 2.62804 2.04445 2.03919 2.06361 2.03925 2.05228 2.10253 1.91083 2.26434 1.78907 1.79299 1.93656 1.95588 1.85375 1.97175 1.84021 1.89762 1.94021 1.88530 1.88444 1.92001 1.94474 1.88720 1.90062 1.87122 1.91644 1.93708 1.92888 1.90868 2.14142 2.10483 2.03692 2.11607 2.03399 2.13311 2.13644 2.08056 2.06601 1.84529 1.95182 1.88882 1.96104 1.92558 1.89019 2.07461 2.10098 2.10760 2.07364 2.10806 2.10148 1.92563 2.14538 2.21217 2.08068 2.09089 2.11161 1.89209 1.90369 1.90688 1.91321 1.91457 1.93288 2.00612 2.12439 2.15266 -2.46105 1.72501 -0.34691 -1.08037 0.99167 3.12305 -3.05316 -0.01335 1.24296 -0.86510 -2.90209 -1.77375 2.40138 0.36438 0.01577 -3.12337 3.04323 -0.09590 0.00711 -3.12998 -0.01054 3.12848 0.00194 3.13895 -2.99829 -0.91080 1.18199 1.06282 -3.13287 -1.04008 -1.00703 1.08046 -3.10993 -0.98286 1.07307 -3.08938 1.23050 -2.99676 -0.87601 -2.98261 -0.92668 1.19406 -2.14393 0.99134 1.93617 -1.21175 -0.10021 3.03505 -0.02168 3.12706 3.12602 -0.00843 -3.13311 0.02940 0.00252 -3.11816 -3.12960 0.01315 0.00517 -3.13527 0.00646 -3.13163 3.12731 -0.01078 3.13671 1.06756 -1.04733 1.12554 -0.94361 -3.05850 -1.02739 -3.09654 1.07176 -3.14036 0.00433 0.00007 -3.13842 3.13475 -0.00996 -0.01034 3.12814 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 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-0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 3.33025 3.31440 2.59536 2.57718 2.57659 2.55830 2.75442 2.54011 2.56576 2.74307 2.55462 2.50007 2.49465 2.57371 2.91507 2.88641 2.87004 2.06259 2.06369 2.05915 2.06407 2.05947 2.64744 2.64922 2.63293 2.62441 2.04414 2.91309 2.62337 2.04261 2.62803 2.04445 2.03919 2.06361 2.03925 2.05229 2.10253 1.91083 2.26435 1.78908 1.79299 1.93655 1.95589 1.85375 1.97173 1.84022 1.89763 1.94022 1.88530 1.88444 1.92000 1.94473 1.88720 1.90062 1.87121 1.91644 1.93708 1.92888 1.90869 2.14143 2.10484 2.03691 2.11606 2.03398 2.13313 2.13644 2.08056 2.06601 1.84530 1.95181 1.88883 1.96105 1.92558 1.89018 2.07458 2.10099 2.10761 2.07363 2.10807 2.10148 1.92563 2.14538 2.21217 2.08067 2.09088 2.11163 1.89208 1.90369 1.90688 1.91321 1.91456 1.93289 2.00612 2.12440 2.15266 -2.46076 1.72530 -0.34662 -1.08051 0.99154 3.12291 -3.05314 -0.01331 1.24281 -0.86524 -2.90224 -1.77391 2.40122 0.36422 0.01574 -3.12340 3.04322 -0.09593 0.00706 -3.12999 -0.01054 3.12849 0.00198 3.13894 -2.99833 -0.91082 1.18196 1.06281 -3.13287 -1.04009 -1.00707 1.08044 -3.10997 -0.98293 1.07299 -3.08944 1.23043 -2.99684 -0.87609 -2.98267 -0.92675 1.19400 -2.14408 0.99123 1.93605 -1.21183 -0.10034 3.03496 -0.02167 3.12708 3.12599 -0.00845 -3.13313 0.02938 0.00254 -3.11814 -3.12958 0.01316 0.00517 -3.13527 0.00645 -3.13163 3.12730 -0.01078 3.13664 1.06750 -1.04739 1.12546 -0.94368 -3.05857 -1.02747 -3.09661 1.07169 -3.14037 0.00433 0.00007 -3.13841 3.13476 -0.00996 -0.01033 3.12813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000869 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.366326e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7623 1.7539 1.3734 1.3638 1.3635 1.3538 1.4576 1.3442 1.3577 1.4516 1.3519 1.323 1.3201 1.362 1.5426 1.5274 1.5188 1.0915 1.0921 1.0897 1.0923 1.0898 1.401 1.4019 1.3933 1.3888 1.0817 1.5415 1.3882 1.0809 1.3907 1.0819 1.0791 1.092 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5871 120.4661 109.4827 129.7371 102.5063 102.7309 110.9569 112.0635 106.2121 112.9729 105.4363 108.7255 111.1659 108.0195 107.9706 110.0083 111.4254 108.1287 108.8974 107.2132 109.804 110.9867 110.5165 109.3596 122.6943 120.598 116.7067 121.2419 116.539 122.218 122.4087 119.2073 118.3735 105.7274 111.8311 108.2212 112.3591 110.3279 108.3001 118.8664 120.3772 120.7564 118.8108 120.7832 120.4057 110.3304 122.9214 126.748 119.2144 119.7993 120.9861 108.4087 109.0732 109.2561 109.619 109.6967 110.7458 114.9425 121.7188 123.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -141.008 98.8358 -19.8767 -61.9008 56.8187 178.9377 -174.9334 -0.7649 71.2162 -49.5665 -166.2776 -101.6285 137.5888 20.8777 0.9036 -178.9557 174.3644 -5.4948 0.4072 -179.3348 -0.6037 179.2488 0.1113 179.8487 -171.7896 -52.1848 67.7233 60.8949 -179.5003 -59.5922 -57.6988 61.906 -178.1859 -56.3138 61.4822 -177.0083 70.5025 -171.7015 -50.192 -170.8908 -53.0948 68.4147 -122.8379 56.7993 110.9346 -69.4281 -5.7418 173.8955 -1.2419 179.1673 179.1076 -0.4832 -179.5137 1.6845 0.1445 -178.6572 -179.3128 0.7533 0.2961 -179.6378 0.3702 -179.4289 179.1814 -0.6177 179.7201 61.1667 -60.0076 64.4885 -54.0648 -175.2392 -58.8652 -177.4186 61.4071 -179.9296 0.2479 0.0041 -179.8185 179.6078 -0.5706 -0.5922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424266951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340258 0.000000 5.724427 7.674943 0.000000 4.633943 5.537236 2.157829 0.000000 6.625988 6.272896 3.511501 2.787048 0.000000 7.314448 7.277834 2.728418 2.710750 2.185143 0.000000 4.790792 6.688461 2.228873 2.232882 2.708303 3.491240 0.000000 4.631111 6.715104 6.415208 5.733022 5.675983 7.398854 4.265309 0.000000 4.405581 7.205726 7.169276 6.533946 6.863251 8.449479 5.164489 1.334134 0.000000 5.848034 6.912993 8.440324 7.467268 7.171486 9.097669 6.265408 2.171958 2.240903 0.000000 3.074306 6.031898 4.258969 3.616497 4.509438 5.693984 2.411196 2.451798 2.992014 4.433016 0.000000 4.424420 6.797882 5.050510 4.632249 4.646112 6.189137 2.911573 1.438823 2.408264 3.577520 1.529528 0.000000 3.679154 6.719980 2.847558 2.808489 4.046443 4.726085 1.430339 3.791405 4.367014 5.874495 1.522413 2.518425 0.000000 2.719181 4.524111 4.655681 3.283482 4.286680 5.561361 2.967139 2.978489 3.571452 4.438326 1.507963 2.540093 2.502505 0.000000 1.732001 3.972152 5.308861 3.762263 5.327826 6.315973 4.045024 3.958539 4.177267 5.089806 2.535156 3.758628 3.362680 1.393339 0.000000 3.984725 3.975324 4.921506 3.303110 3.500623 5.106491 3.163153 3.342529 4.260712 4.480604 2.531526 2.990061 3.312047 1.392030 2.370339 0.000000 5.262426 6.611619 1.356175 1.347019 2.350531 2.348502 1.339929 5.490326 6.382926 7.397000 3.494102 4.199003 2.388612 3.659540 4.483711 3.682162 0.000000 2.666598 2.687657 6.111531 4.242295 5.712672 6.668268 5.013223 4.948995 5.209611 5.677518 3.819722 4.903649 4.576814 2.434278 1.385848 2.759228 5.211873 0.000000 4.490060 2.696080 5.769040 3.830920 4.030990 5.514738 4.318876 4.464202 5.277719 5.132174 3.814944 4.332530 4.535740 2.431818 2.759379 1.382768 4.526336 2.403645 0.000000 5.501229 6.529316 7.293973 6.389226 5.916896 7.860394 5.085703 1.340004 2.185698 1.307561 3.531376 2.516597 4.868973 3.615466 4.553591 3.521151 6.218502 5.247395 4.369080 0.000000 3.958208 1.723347 6.310925 4.267149 5.144479 6.296875 5.116689 5.147166 5.676313 5.684513 4.308558 5.122761 5.049099 2.800798 2.385524 2.384236 5.222808 1.382998 1.384014 5.155031 0.000000 6.613591 7.032081 2.342565 2.365364 1.349800 1.343694 2.327457 6.158789 7.238826 7.911360 4.588662 4.921847 3.691183 4.634466 5.592331 4.216481 1.530482 6.136536 4.892081 6.651439 5.821641 0.000000 5.189717 7.280656 8.308110 7.480525 7.612081 9.355996 6.234465 2.065688 1.310731 1.348604 4.102635 3.446093 5.553402 4.346302 4.827336 4.796372 7.416165 5.607651 5.581745 2.072853 5.936740 8.159056 0.000000 2.557810 6.471666 4.901616 4.389641 5.578154 6.626154 3.318883 2.648734 2.661696 4.500827 1.092743 2.109566 2.100045 2.127533 2.639248 3.383561 4.346297 4.011806 4.541292 3.862706 4.779111 5.567292 3.850407 0.000000 4.961428 7.850562 5.161292 5.183057 5.213008 6.580597 3.203454 2.065637 2.687907 4.151543 2.152196 1.091871 2.704370 3.468194 4.597295 4.032846 4.541108 5.836726 5.394921 3.215464 6.157332 5.285323 3.832852 2.425635 0.000000 5.165348 6.736409 4.879059 4.430798 3.842146 5.581497 2.661064 2.054705 3.282574 3.892763 2.191938 1.089268 2.836122 2.847376 4.212867 2.794060 3.878978 5.189840 4.103336 2.636623 5.132721 4.280904 4.107579 3.046245 1.752912 0.000000 4.300749 7.787675 3.132501 3.708431 4.743597 5.299552 2.046534 4.053537 4.496484 6.213191 2.161325 2.748822 1.093073 3.449605 4.279577 4.292049 3.031440 5.565043 5.571331 5.247063 6.101709 4.236639 5.767122 2.409758 2.478724 3.169013 0.000000 3.179889 6.524216 2.691272 2.518807 4.487601 4.787347 2.101059 4.587664 4.998224 6.571687 2.149661 3.460661 1.091435 2.713629 3.134959 3.663985 2.501552 4.279798 4.683024 5.658512 4.930147 3.998522 6.164562 2.428749 3.694555 3.839605 1.763247 0.000000 4.860094 4.811549 4.816220 3.492553 2.878434 4.776622 2.875539 3.215623 4.370194 4.441528 2.740067 2.713988 3.365989 2.145091 3.359919 1.081155 3.511741 3.839922 2.115525 3.290109 3.352553 3.744675 4.917161 3.741335 3.699856 2.144273 4.223158 3.969308 0.000000 2.789272 2.838776 6.823369 4.987492 6.689202 7.467971 5.928697 5.817159 5.897648 6.415672 4.679596 5.837270 5.379377 3.408024 2.144883 3.839628 6.048386 1.080433 3.385278 6.133405 2.145865 7.038879 6.236637 4.691367 6.718219 6.208623 6.320569 4.930425 4.920312 0.000000 5.570277 2.849740 6.266703 4.350023 3.941696 5.539422 4.858015 5.075904 6.009849 5.544200 4.674563 4.971360 5.317092 3.406231 3.839814 2.143428 4.966224 3.384087 1.080510 4.757761 2.145161 5.006703 6.201380 5.486319 6.028087 4.538067 6.330965 5.543859 2.434873 4.280446 0.000000 6.094660 6.391670 7.205941 6.245983 5.341771 7.409094 4.997950 2.132442 3.213708 2.133927 3.913879 2.860313 5.086543 3.844218 4.911118 3.358647 6.035628 5.466244 4.107105 1.079358 5.109810 6.227022 3.130804 4.485796 3.621070 2.542358 5.541925 5.920722 2.878728 6.428829 4.267368 0.000000 7.286805 8.023193 2.632443 3.306848 1.994931 1.994151 2.623262 6.356264 7.456136 8.167901 4.968850 5.059532 3.997967 5.285574 6.358416 4.926699 2.178472 7.029964 5.743727 6.877186 6.751559 1.092692 8.410836 5.922944 5.228847 4.363812 4.286840 4.467028 4.299004 7.960071 5.837025 6.437072 0.000000 5.571568 7.848729 9.195505 8.366744 8.652657 10.352425 7.186897 3.104828 2.090992 2.140105 4.952124 4.428686 6.390845 5.174419 5.444074 5.719777 8.357711 6.162271 6.411900 3.113745 6.602038 9.171729 1.078447 4.522985 4.718287 5.157788 6.554898 6.915361 5.932637 6.646631 7.060973 4.142285 9.437307 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2378234 0.1680894 0.1339038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390743 0.000000 6.607674 8.265895 0.000000 5.566159 6.206644 2.182124 0.000000 7.105875 6.579753 3.544605 2.816450 0.000000 8.143035 7.970092 2.758031 2.729058 2.204001 0.000000 5.239811 6.861691 2.250793 2.249760 2.718935 3.514782 0.000000 4.199467 6.696491 6.403586 5.983266 5.847573 7.527705 4.264613 0.000000 4.013219 7.395432 7.182094 6.874418 7.081608 8.621743 5.206021 1.357742 0.000000 4.996767 6.682527 8.472840 7.754923 7.407983 9.310171 6.276436 2.193239 2.263828 0.000000 3.143818 6.082968 4.313297 3.801093 4.616492 5.813498 2.428912 2.470558 3.102967 4.401925 0.000000 4.285320 6.795852 4.985098 4.778647 4.740149 6.230186 2.877838 1.451573 2.439076 3.609382 1.542593 0.000000 4.086146 6.829685 2.853624 2.813791 4.084265 4.757237 1.457566 3.810100 4.435613 5.866309 1.527423 2.529441 0.000000 2.762126 4.564442 4.907381 3.676458 4.471035 5.862234 3.047879 2.985783 3.739263 4.342228 1.518771 2.538969 2.539785 0.000000 1.762280 4.009504 5.929720 4.523036 5.679571 6.946765 4.319251 3.721530 4.106814 4.576953 2.562814 3.662338 3.577561 1.400968 0.000000 4.035496 4.011911 4.939507 3.432383 3.521126 5.195778 3.046433 3.579842 4.635398 4.729633 2.537629 3.084957 3.200256 1.401908 2.386089 0.000000 6.002021 7.082887 1.373422 1.363798 2.368356 2.368658 1.344159 5.566730 6.507664 7.511447 3.579527 4.209473 2.397053 3.903154 5.026683 3.689621 0.000000 2.690915 2.716628 6.811394 5.080138 6.094461 7.412288 5.282806 4.741155 5.188792 5.144758 3.849974 4.818973 4.769453 2.446486 1.393287 2.774833 5.801868 0.000000 4.537796 2.726628 5.950348 4.118043 4.120904 5.772799 4.285094 4.630584 5.623202 5.287396 3.830332 4.389180 4.484561 2.445605 2.776985 1.388775 4.668150 2.418490 0.000000 4.780019 6.235250 7.302837 6.610947 6.109925 8.025124 5.072814 1.351858 2.212539 1.320117 3.464911 2.538400 4.842512 3.448400 4.035487 3.669633 6.295958 4.710832 4.400896 0.000000 3.990531 1.753891 6.807897 4.893213 5.418062 6.878784 5.253694 5.111117 5.843838 5.463152 4.329108 5.097594 5.124074 2.810568 2.394990 2.392544 5.636618 1.388229 1.390699 4.857638 0.000000 7.261828 7.490781 2.363618 2.386839 1.363475 1.353788 2.341874 6.234552 7.347800 8.051303 4.671395 4.931483 3.722597 4.851972 6.066691 4.233738 1.541547 6.671991 5.032447 6.757398 6.213617 0.000000 4.511434 7.341876 8.342096 7.830591 7.859720 9.569712 6.272090 2.090864 1.322987 1.361954 4.154475 3.481147 5.592343 4.419203 4.558394 5.162174 7.554240 5.375225 5.905635 2.095246 5.983843 8.298240 0.000000 2.540211 6.527464 4.936296 4.559221 5.677399 6.731250 3.334335 2.652982 2.768731 4.435304 1.091473 2.123926 2.100431 2.135962 2.632256 3.417003 4.416736 4.022377 4.579148 3.773013 4.803196 5.636805 3.876863 0.000000 4.889623 7.861957 4.971022 5.226780 5.235926 6.500175 3.129635 2.068908 2.647846 4.209587 2.173701 1.092056 2.712362 3.479463 4.548888 4.094926 4.455340 5.791760 5.435802 3.285548 6.146739 5.196733 3.841113 2.463991 0.000000 5.053917 6.668277 4.828268 4.555603 3.929775 5.619956 2.626322 2.066502 3.306368 3.940133 2.189743 1.089657 2.855066 2.805457 4.098121 2.822495 3.886924 5.066690 4.088700 2.678507 5.046218 4.289650 4.145403 3.048639 1.766483 0.000000 4.637458 7.887817 2.964261 3.608766 4.778142 5.237551 2.063926 4.086923 4.518985 6.237108 2.172808 2.795539 1.092261 3.482027 4.444958 4.221453 2.943707 5.720547 5.541386 5.279436 6.166586 4.211516 5.785867 2.395536 2.531218 3.253477 0.000000 3.845640 6.607821 2.779542 2.414525 4.419792 4.774861 2.094898 4.622781 5.140335 6.546737 2.165079 3.480062 1.089826 2.725869 3.446471 3.439879 2.484363 4.539473 4.528640 5.594453 4.979593 3.983450 6.245683 2.489609 3.738902 3.825800 1.780439 0.000000 4.907060 4.854115 4.466981 3.224332 2.616090 4.486910 2.491867 3.661406 4.876313 5.016908 2.727301 2.913490 3.097602 2.148352 3.372067 1.081710 3.150324 3.856317 2.127577 3.796733 3.366080 3.413828 5.496019 3.771090 3.818011 2.312730 4.034416 3.550405 0.000000 2.802356 2.861064 7.688647 5.953291 7.138765 8.367266 6.270093 5.510952 5.758040 5.674084 4.714282 5.717764 5.635369 3.421087 2.152385 3.855727 6.755128 1.080907 3.399791 5.452369 2.151805 7.684113 5.820918 4.696823 6.648273 6.058837 6.531179 5.307271 4.937220 0.000000 5.619410 2.870951 6.293158 4.438910 3.895220 5.621936 4.732182 5.350457 6.450114 5.912017 4.690832 5.074034 5.206560 3.423654 3.858824 2.153385 4.955605 3.397935 1.081876 4.981356 2.151158 4.997689 6.680347 5.533167 6.099058 4.570383 6.254658 5.291603 2.456639 4.293133 0.000000 5.340640 5.851767 7.204939 6.383062 5.505629 7.553611 4.956442 2.139537 3.239609 2.147494 3.783743 2.875603 5.019920 3.535677 4.266592 3.327243 6.077607 4.746869 3.916546 1.079092 4.578922 6.321081 3.153371 4.341119 3.722804 2.594591 5.576972 5.769212 3.303505 5.580959 4.297195 0.000000 7.831010 8.373702 2.640473 3.324391 2.008391 2.005436 2.636012 6.307179 7.409842 8.183746 4.989769 4.974333 4.030826 5.419936 6.722622 4.882731 2.182076 7.443867 5.806199 6.880432 7.033689 1.092014 8.397624 5.930605 5.048581 4.287051 4.280921 4.491760 3.957553 8.477815 5.776670 6.466549 0.000000 4.899562 8.005552 9.239181 8.754770 8.916721 10.585616 7.236200 3.131198 2.101430 2.152879 5.029143 4.465253 6.444386 5.299016 5.242390 6.130771 8.513472 6.006008 6.808393 3.136377 6.736240 9.322311 1.079126 4.581162 4.714001 5.193664 6.566668 7.034521 6.530955 6.291937 7.614247 4.165525 9.420726 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466292 0.1552112 0.1218137 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= 606 605 606 606 606 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2374.2539655454 34 34 34 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 -0.0423107110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2375.3763253190 34 34 34 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 -0.0425144653 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2373.6561129867 34 34 34 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 -0.0424649362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2373.0816471500 34 34 34 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 -0.0424848016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2371.8982743268 34 34 34 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 -0.0424829061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2369.9596273747 34 34 34 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 -0.0424803052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2368.2989236083 34 34 34 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 -0.0424545092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.0633626405 34 34 34 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 -0.0424636574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2363.1831038705 34 34 34 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 -0.0424427406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.8062919653 34 34 34 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 -0.0424543947 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2359.2265800662 34 34 34 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 -0.0423447694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.9392719549 34 34 34 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 -0.0423519350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.9847484231 34 34 34 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 -0.0423370669 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.5254641432 34 34 34 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 -0.0423208789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.3403473805 34 34 34 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 -0.0423091674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.2477685318 34 34 34 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 -0.0423040355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.1918522551 34 34 34 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 -0.0422988194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.1201280948 34 34 34 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 -0.0422959752 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.0203053508 34 34 34 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 -0.0422933102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.9569393747 34 34 34 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 -0.0422921269 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.40D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.20084994067 -2061.34893369886 -0.148083758186 -2061.62009320939 -0.271159510526 -2061.63510002399 -0.015006814606 -2061.64773174754 -0.012631723550 -2061.64843895076 -0.000707203222 -2061.64852266035 -0.000083709588 -2061.64852953364 -0.000006873289 -2061.64853019562 -0.000000661976 -2061.64853031820 -0.000000122583 -2061.64853032543 -0.000000007233 -2061.64853032703 -0.000000001602 -2061.64853032720 -0.000000000163 -2061.64853032717 0.000000000024 -2061.64853032679 0.000000000378 -2061.64853032700 -0.000000000202 -2061.64853032718 -0.000000000183 -2061.64853033 17 2.056144164342e+03 -9.649437098776e+03 3.140323190566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -8.30326303e-01 -1.17733254e+00 -2.34837984e-02 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 17 17 9 9 9 9 8 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 -0.001944466 -0.004178902 -0.013838878 -0.006245798 0.012688285 0.003200428 0.009710802 -0.001479928 -0.009535533 -0.007215344 0.010117745 -0.003771027 -0.007406998 0.001447500 0.007830174 0.005748689 0.008747652 -0.001165383 0.001568986 -0.003768644 0.010504580 0.011489904 0.003151906 0.003588246 0.000685508 -0.006340450 -0.018538779 -0.012782357 -0.000073656 0.009048094 -0.001103958 -0.001586296 -0.002526449 0.008823234 -0.001495078 0.001308140 -0.003849273 -0.005554876 -0.011983553 0.000637695 -0.001260019 0.001170289 0.000159906 0.002285510 0.004577661 0.001897530 -0.002295519 0.004670367 -0.001037625 -0.004051283 0.003466275 -0.002851096 0.002521039 -0.003721381 0.001748682 0.001029792 0.005243423 0.007677408 0.006703691 0.013954320 0.002671272 -0.005564896 -0.001335217 0.004403995 -0.006918457 0.001304809 -0.016447566 -0.006397129 -0.004830746 -0.000134884 0.000249138 0.000545516 0.000077039 -0.001097630 -0.000574942 0.000288186 0.001159818 0.000002324 0.001210199 -0.000193121 0.000848496 0.001898254 0.002370396 0.002215828 0.000935306 -0.000382345 -0.000161392 -0.000242134 0.000299531 -0.000428020 -0.000171542 0.000812130 0.000825798 0.000424858 0.000208874 -0.000347904 -0.000114577 -0.000834074 -0.001157284 -0.000509835 -0.000320703 -0.000388281 0.018538779 0.005529079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.65262017850 -2061.65262397276 -0.000003794262 -2061.65262398098 -0.000000008221 -2061.65262400903 -0.000000028045 -2061.65262401324 -0.000000004218 -2061.65262401377 -0.000000000525 -2061.65262401386 -0.000000000086 -2061.65262401407 -0.000000000218 -2061.65262401403 0.000000000042 -2061.65262401417 -0.000000000135 -2061.65262401 10 2.055481410673e+03 -9.576011308643e+03 3.103962626708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT156797.500S Tue Aug 24 13:12:58 2021 -1.00445836e+00 -8.78458460e-01 -8.76657828e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.652624 1.45E-9 4.817E-6 -4.3676308,-1.547148,5.9147788,-10.6459669,6.6061629,0.6758314 C01[X(C13H11Cl2F4N3O1)] 1.1726901 -0.6330029 0.1114289 -0.000002077 -0.000001045 -0.000003436 -0.000001844 0.000003670 0.000000550 -0.000011779 0.000003905 0.000010627 0.000003988 -0.000009495 0.000005053 0.000003790 -0.000001122 -0.000003569 0.000000311 -0.000000294 -0.000000362 0.000001833 -0.000000013 0.000003135 -0.000002213 0.000006991 0.000007907 -0.000008743 -0.000003899 0.000010805 0.000006688 -0.000003586 -0.000003411 0.000003023 0.000004854 0.000003150 -0.000006997 -0.000000382 -0.000002857 -0.000008238 -0.000004709 -0.000003974 0.000001462 -0.000007228 -0.000003732 0.000004540 0.000002718 0.000009389 0.000002361 0.000000540 -0.000002591 0.000010811 0.000008798 -0.000014737 -0.000006781 0.000002684 -0.000005760 -0.000004731 0.000006063 -0.000000271 0.000002853 -0.000006578 -0.000010811 0.000007422 -0.000010342 0.000000699 -0.000007978 0.000003226 0.000001663 0.000006502 0.000007280 -0.000003116 0.000000501 -0.000001124 -0.000000671 0.000001412 0.000000529 0.000001523 0.000001368 0.000000562 -0.000000635 -0.000000421 0.000000439 0.000000058 0.000000721 0.000000275 0.000001107 0.000000907 -0.000000536 0.000000748 0.000001379 -0.000000748 0.000001113 -0.000000172 -0.000000643 -0.000000935 -0.000000253 -0.000000121 0.000002174 0.000000887 0.000000064 0.000000832 -0.000000535 -0.000000733 0.000000335 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization tetraconazole CONF194 gas EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF194 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/tetraconazole/gas/CONF194/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7623 1.7539 1.3734 1.3638 1.3635 1.3538 1.4576 1.3442 1.3577 1.4516 1.3519 1.323 1.3201 1.362 1.5426 1.5274 1.5188 1.0915 1.0921 1.0897 1.0923 1.0898 1.401 1.4019 1.3933 1.3888 1.0817 1.5415 1.3882 1.0809 1.3907 1.0819 1.0791 1.092 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5871 120.4661 109.4827 129.7371 102.5063 102.7309 110.9569 112.0635 106.2121 112.9729 105.4363 108.7255 111.1659 108.0195 107.9706 110.0083 111.4254 108.1287 108.8974 107.2132 109.804 110.9867 110.5165 109.3596 122.6943 120.598 116.7067 121.2419 116.539 122.218 122.4087 119.2073 118.3735 105.7274 111.8311 108.2212 112.3591 110.3279 108.3001 118.8664 120.3772 120.7564 118.8108 120.7832 120.4057 110.3304 122.9214 126.748 119.2144 119.7993 120.9861 108.4087 109.0732 109.2561 109.619 109.6967 110.7458 114.9425 121.7188 123.3382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -141.008 98.8358 -19.8767 -61.9008 56.8187 178.9377 -174.9334 -0.7649 71.2162 -49.5665 -166.2776 -101.6285 137.5888 20.8777 0.9036 -178.9557 174.3644 -5.4948 0.4072 -179.3348 -0.6037 179.2488 0.1113 179.8487 -171.7896 -52.1848 67.7233 60.8949 -179.5003 -59.5922 -57.6988 61.906 -178.1859 -56.3138 61.4822 -177.0083 70.5025 -171.7015 -50.192 -170.8908 -53.0948 68.4147 -122.8379 56.7993 110.9346 -69.4281 -5.7418 173.8955 -1.2419 179.1673 179.1076 -0.4832 -179.5137 1.6845 0.1445 -178.6572 -179.3128 0.7533 0.2961 -179.6378 0.3702 -179.4289 179.1814 -0.6177 179.7201 61.1667 -60.0076 64.4885 -54.0648 -175.2392 -58.8652 -177.4186 61.4071 -179.9296 0.2479 0.0041 -179.8185 179.6078 -0.5706 -0.5922 179.2293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00202 0.00287 0.00387 0.00423 0.00574 0.00740 0.01320 0.01361 0.01674 0.01745 0.02117 0.02220 0.02260 0.02447 0.02695 0.02918 0.03079 0.03690 0.04318 0.04450 0.04716 0.04917 0.05038 0.05321 0.05811 0.06057 0.06669 0.07243 0.07815 0.08236 0.09457 0.10153 0.10454 0.10843 0.11399 0.11616 0.11859 0.12181 0.12609 0.13156 0.14885 0.15587 0.16139 0.16835 0.16936 0.17898 0.18558 0.18925 0.19640 0.19884 0.20627 0.21327 0.21679 0.22406 0.23388 0.23419 0.24281 0.24823 0.25459 0.25768 0.25927 0.26152 0.28350 0.29557 0.30218 0.30737 0.32812 0.33214 0.33275 0.33499 0.33668 0.34074 0.34471 0.34738 0.34966 0.35272 0.35687 0.36234 0.36519 0.36787 0.37019 0.37740 0.38086 0.40144 0.41219 0.42891 0.44357 0.44457 0.46060 0.46466 0.49169 0.50763 0.51030 0.51472 0.60100 Angle between quadratic step and forces= 78.21 degrees. 1 2 0.00024699 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.33023 3.31437 2.59539 2.57721 2.57659 2.55829 2.75440 2.54009 2.56576 2.74307 2.55464 2.50008 2.49466 2.57372 2.91508 2.88641 2.87006 2.06258 2.06369 2.05915 2.06407 2.05947 2.64745 2.64922 2.63293 2.62440 2.04414 2.91310 2.62337 2.04262 2.62804 2.04445 2.03919 2.06361 2.03925 2.05228 2.10253 1.91083 2.26434 1.78907 1.79299 1.93656 1.95588 1.85375 1.97175 1.84021 1.89762 1.94021 1.88530 1.88444 1.92001 1.94474 1.88720 1.90062 1.87122 1.91644 1.93708 1.92888 1.90868 2.14142 2.10483 2.03692 2.11607 2.03399 2.13311 2.13644 2.08056 2.06601 1.84529 1.95182 1.88882 1.96104 1.92558 1.89019 2.07461 2.10098 2.10760 2.07364 2.10806 2.10148 1.92563 2.14538 2.21217 2.08068 2.09089 2.11161 1.89209 1.90369 1.90688 1.91321 1.91457 1.93288 2.00612 2.12439 2.15266 -2.46105 1.72501 -0.34691 -1.08037 0.99167 3.12305 -3.05316 -0.01335 1.24296 -0.86510 -2.90209 -1.77375 2.40138 0.36438 0.01577 -3.12337 3.04323 -0.09590 0.00711 -3.12998 -0.01054 3.12848 0.00194 3.13895 -2.99829 -0.91080 1.18199 1.06282 -3.13287 -1.04008 -1.00703 1.08046 -3.10993 -0.98286 1.07307 -3.08938 1.23050 -2.99676 -0.87601 -2.98261 -0.92668 1.19406 -2.14393 0.99134 1.93617 -1.21175 -0.10021 3.03505 -0.02168 3.12706 3.12602 -0.00843 -3.13311 0.02940 0.00252 -3.11816 -3.12960 0.01315 0.00517 -3.13527 0.00646 -3.13163 3.12731 -0.01078 3.13671 1.06756 -1.04733 1.12554 -0.94361 -3.05850 -1.02739 -3.09654 1.07176 -3.14036 0.00433 0.00007 -3.13842 3.13475 -0.00996 -0.01034 3.12814 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00033 0.00032 0.00033 -0.00019 -0.00017 -0.00020 0.00003 0.00004 -0.00020 -0.00022 -0.00021 -0.00021 -0.00023 -0.00022 -0.00002 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00004 -0.00000 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00007 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00033 0.00032 0.00033 -0.00019 -0.00017 -0.00020 0.00003 0.00004 -0.00020 -0.00022 -0.00021 -0.00021 -0.00023 -0.00022 -0.00002 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00004 -0.00000 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00007 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 3.33025 3.31440 2.59533 2.57717 2.57658 2.55830 2.75443 2.54012 2.56576 2.74306 2.55462 2.50006 2.49465 2.57371 2.91507 2.88640 2.87004 2.06259 2.06369 2.05916 2.06407 2.05947 2.64744 2.64922 2.63293 2.62441 2.04414 2.91310 2.62337 2.04261 2.62802 2.04445 2.03919 2.06361 2.03926 2.05230 2.10252 1.91083 2.26435 1.78908 1.79299 1.93656 1.95588 1.85375 1.97174 1.84021 1.89763 1.94022 1.88532 1.88444 1.92001 1.94472 1.88718 1.90063 1.87121 1.91643 1.93709 1.92888 1.90869 2.14144 2.10483 2.03690 2.11607 2.03397 2.13313 2.13644 2.08056 2.06600 1.84531 1.95182 1.88884 1.96104 1.92557 1.89017 2.07459 2.10099 2.10761 2.07363 2.10806 2.10149 1.92563 2.14539 2.21215 2.08068 2.09088 2.11163 1.89209 1.90369 1.90688 1.91321 1.91456 1.93289 2.00612 2.12440 2.15266 -2.46073 1.72533 -0.34658 -1.08057 0.99150 3.12285 -3.05314 -0.01331 1.24276 -0.86532 -2.90230 -1.77396 2.40114 0.36416 0.01575 -3.12342 3.04323 -0.09594 0.00706 -3.12999 -0.01054 3.12850 0.00198 3.13895 -2.99832 -0.91079 1.18196 1.06280 -3.13286 -1.04010 -1.00707 1.08046 -3.10997 -0.98291 1.07301 -3.08942 1.23045 -2.99681 -0.87606 -2.98265 -0.92673 1.19402 -2.14400 0.99130 1.93611 -1.21177 -0.10028 3.03502 -0.02166 3.12709 3.12600 -0.00844 -3.13313 0.02936 0.00253 -3.11816 -3.12958 0.01315 0.00517 -3.13528 0.00646 -3.13163 3.12731 -0.01077 3.13662 1.06747 -1.04741 1.12542 -0.94372 -3.05861 -1.02749 -3.09664 1.07167 -3.14038 0.00433 0.00007 -3.13841 3.13476 -0.00996 -0.01032 3.12814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000936 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.386805e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7623 1.7539 1.3734 1.3638 1.3635 1.3538 1.4576 1.3442 1.3577 1.4516 1.3519 1.323 1.3201 1.362 1.5426 1.5274 1.5188 1.0915 1.0921 1.0897 1.0923 1.0898 1.401 1.4019 1.3933 1.3888 1.0817 1.5415 1.3882 1.0809 1.3907 1.0819 1.0791 1.092 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5871 120.4661 109.4827 129.7371 102.5063 102.7309 110.9569 112.0635 106.2121 112.9729 105.4363 108.7255 111.1659 108.0195 107.9706 110.0083 111.4254 108.1287 108.8974 107.2132 109.804 110.9867 110.5165 109.3596 122.6943 120.598 116.7067 121.2419 116.539 122.218 122.4087 119.2073 118.3735 105.7274 111.8311 108.2212 112.3591 110.3279 108.3001 118.8664 120.3772 120.7564 118.8108 120.7832 120.4057 110.3304 122.9214 126.748 119.2144 119.7993 120.9861 108.4087 109.0732 109.2561 109.619 109.6967 110.7458 114.9425 121.7188 123.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -141.008 98.8358 -19.8767 -61.9008 56.8187 178.9377 -174.9334 -0.7649 71.2162 -49.5665 -166.2776 -101.6285 137.5888 20.8777 0.9036 -178.9557 174.3644 -5.4948 0.4072 -179.3348 -0.6037 179.2488 0.1113 179.8487 -171.7896 -52.1848 67.7233 60.8949 -179.5003 -59.5922 -57.6988 61.906 -178.1859 -56.3138 61.4822 -177.0083 70.5025 -171.7015 -50.192 -170.8908 -53.0948 68.4147 -122.8379 56.7993 110.9346 -69.4281 -5.7418 173.8955 -1.2419 179.1673 179.1076 -0.4832 -179.5137 1.6845 0.1445 -178.6572 -179.3128 0.7533 0.2961 -179.6378 0.3702 -179.4289 179.1814 -0.6177 179.7201 61.1667 -60.0076 64.4885 -54.0648 -175.2392 -58.8652 -177.4186 61.4071 -179.9296 0.2479 0.0041 -179.8185 179.6078 -0.5706 -0.5922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.9569393747 34 34 34 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 -0.0422921269 0.000000 5.390743 0.000000 6.607674 8.265895 0.000000 5.566159 6.206644 2.182124 0.000000 7.105875 6.579753 3.544605 2.816450 0.000000 8.143035 7.970092 2.758031 2.729058 2.204001 0.000000 5.239811 6.861691 2.250793 2.249760 2.718935 3.514782 0.000000 4.199467 6.696491 6.403586 5.983266 5.847573 7.527705 4.264613 0.000000 4.013219 7.395432 7.182094 6.874418 7.081608 8.621743 5.206021 1.357742 0.000000 4.996767 6.682527 8.472840 7.754923 7.407983 9.310171 6.276436 2.193239 2.263828 0.000000 3.143818 6.082968 4.313297 3.801093 4.616492 5.813498 2.428912 2.470558 3.102967 4.401925 0.000000 4.285320 6.795852 4.985098 4.778647 4.740149 6.230186 2.877838 1.451573 2.439076 3.609382 1.542593 0.000000 4.086146 6.829685 2.853624 2.813791 4.084265 4.757237 1.457566 3.810100 4.435613 5.866309 1.527423 2.529441 0.000000 2.762126 4.564442 4.907381 3.676458 4.471035 5.862234 3.047879 2.985783 3.739263 4.342228 1.518771 2.538969 2.539785 0.000000 1.762280 4.009504 5.929720 4.523036 5.679571 6.946765 4.319251 3.721530 4.106814 4.576953 2.562814 3.662338 3.577561 1.400968 0.000000 4.035496 4.011911 4.939507 3.432383 3.521126 5.195778 3.046433 3.579842 4.635398 4.729633 2.537629 3.084957 3.200256 1.401908 2.386089 0.000000 6.002021 7.082887 1.373422 1.363798 2.368356 2.368658 1.344159 5.566730 6.507664 7.511447 3.579527 4.209473 2.397053 3.903154 5.026683 3.689621 0.000000 2.690915 2.716628 6.811394 5.080138 6.094461 7.412288 5.282806 4.741155 5.188792 5.144758 3.849974 4.818973 4.769453 2.446486 1.393287 2.774833 5.801868 0.000000 4.537796 2.726628 5.950348 4.118043 4.120904 5.772799 4.285094 4.630584 5.623202 5.287396 3.830332 4.389180 4.484561 2.445605 2.776985 1.388775 4.668150 2.418490 0.000000 4.780019 6.235250 7.302837 6.610947 6.109925 8.025124 5.072814 1.351858 2.212539 1.320117 3.464911 2.538400 4.842512 3.448400 4.035487 3.669633 6.295958 4.710832 4.400896 0.000000 3.990531 1.753891 6.807897 4.893213 5.418062 6.878784 5.253694 5.111117 5.843838 5.463152 4.329108 5.097594 5.124074 2.810568 2.394990 2.392544 5.636618 1.388229 1.390699 4.857638 0.000000 7.261828 7.490781 2.363618 2.386839 1.363475 1.353788 2.341874 6.234552 7.347800 8.051303 4.671395 4.931483 3.722597 4.851972 6.066691 4.233738 1.541547 6.671991 5.032447 6.757398 6.213617 0.000000 4.511434 7.341876 8.342096 7.830591 7.859720 9.569712 6.272090 2.090864 1.322987 1.361954 4.154475 3.481147 5.592343 4.419203 4.558394 5.162174 7.554240 5.375225 5.905635 2.095246 5.983843 8.298240 0.000000 2.540211 6.527464 4.936296 4.559221 5.677399 6.731250 3.334335 2.652982 2.768731 4.435304 1.091473 2.123926 2.100431 2.135962 2.632256 3.417003 4.416736 4.022377 4.579148 3.773013 4.803196 5.636805 3.876863 0.000000 4.889623 7.861957 4.971022 5.226780 5.235926 6.500175 3.129635 2.068908 2.647846 4.209587 2.173701 1.092056 2.712362 3.479463 4.548888 4.094926 4.455340 5.791760 5.435802 3.285548 6.146739 5.196733 3.841113 2.463991 0.000000 5.053917 6.668277 4.828268 4.555603 3.929775 5.619956 2.626322 2.066502 3.306368 3.940133 2.189743 1.089657 2.855066 2.805457 4.098121 2.822495 3.886924 5.066690 4.088700 2.678507 5.046218 4.289650 4.145403 3.048639 1.766483 0.000000 4.637458 7.887817 2.964261 3.608766 4.778142 5.237551 2.063926 4.086923 4.518985 6.237108 2.172808 2.795539 1.092261 3.482027 4.444958 4.221453 2.943707 5.720547 5.541386 5.279436 6.166586 4.211516 5.785867 2.395536 2.531218 3.253477 0.000000 3.845640 6.607821 2.779542 2.414525 4.419792 4.774861 2.094898 4.622781 5.140335 6.546737 2.165079 3.480062 1.089826 2.725869 3.446471 3.439879 2.484363 4.539473 4.528640 5.594453 4.979593 3.983450 6.245683 2.489609 3.738902 3.825800 1.780439 0.000000 4.907060 4.854115 4.466981 3.224332 2.616090 4.486910 2.491867 3.661406 4.876313 5.016908 2.727301 2.913490 3.097602 2.148352 3.372067 1.081710 3.150324 3.856317 2.127577 3.796733 3.366080 3.413828 5.496019 3.771090 3.818011 2.312730 4.034416 3.550405 0.000000 2.802356 2.861064 7.688647 5.953291 7.138765 8.367266 6.270093 5.510952 5.758040 5.674084 4.714282 5.717764 5.635369 3.421087 2.152385 3.855727 6.755128 1.080907 3.399791 5.452369 2.151805 7.684113 5.820918 4.696823 6.648273 6.058837 6.531179 5.307271 4.937220 0.000000 5.619410 2.870951 6.293158 4.438910 3.895220 5.621936 4.732182 5.350457 6.450114 5.912017 4.690832 5.074034 5.206560 3.423654 3.858824 2.153385 4.955605 3.397935 1.081876 4.981356 2.151158 4.997689 6.680347 5.533167 6.099058 4.570383 6.254658 5.291603 2.456639 4.293133 0.000000 5.340640 5.851767 7.204939 6.383062 5.505629 7.553611 4.956442 2.139537 3.239609 2.147494 3.783743 2.875603 5.019920 3.535677 4.266592 3.327243 6.077607 4.746869 3.916546 1.079092 4.578922 6.321081 3.153371 4.341119 3.722804 2.594591 5.576972 5.769212 3.303505 5.580959 4.297195 0.000000 7.831010 8.373702 2.640473 3.324391 2.008391 2.005436 2.636012 6.307179 7.409842 8.183746 4.989769 4.974333 4.030826 5.419936 6.722622 4.882731 2.182076 7.443867 5.806199 6.880432 7.033689 1.092014 8.397624 5.930605 5.048581 4.287051 4.280921 4.491760 3.957553 8.477815 5.776670 6.466549 0.000000 4.899562 8.005552 9.239181 8.754770 8.916721 10.585616 7.236200 3.131198 2.101430 2.152879 5.029143 4.465253 6.444386 5.299016 5.242390 6.130771 8.513472 6.006008 6.808393 3.136377 6.736240 9.322311 1.079126 4.581162 4.714001 5.193664 6.566668 7.034521 6.530955 6.291937 7.614247 4.165525 9.420726 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466292 0.1552112 0.1218137 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.40D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65262401409 -2061.65262401396 0.000000000129 -2061.65262401 2 2.055481410801e+03 -9.576011308431e+03 3.103962626369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.41% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.96D+02 6.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.08D+01 1.15D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 4.70D-01 4.78D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.84D-03 5.93D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 7.70D-06 2.60D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.38D-08 1.26D-05. 55 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.01D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.41D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 669 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.818 7.155 213.161 11.215 -22.382 174.251 290.369 17.920 312.719 30.909 -47.041 288.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75469.700S Tue Aug 24 14:05:45 2021 -1.00445834e+00 -8.78458416e-01 -8.76659367e-02 2.03817688e+02 7.15456287e+00 2.13160635e+02 1.12145009e+01 -2.23822062e+01 1.74250876e+02 -1.7009 -0.0017 0.0007 0.0008 2.2674 4.5396 9.8638 22.9175 25.8130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5876 22.9067 25.8128 30.8633 37.0489 46.2455 66.3681 81.9190 98.6519 138.6224 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0.7768042 0.1321512 0.1257473 0.1898754 0.2568275 0.1492259 0.4124437 0.2777751 0.4072212 -0.0818883 -0.0964409 -0.0415669 -0.1079228 -0.0238131 -0.0862509 -0.0624291 -0.0173393 -0.2602695 0.1463285 0.0316688 0.2790568 0.106228 0.2688362 0.4459253 0.321259 0.355578 0.7837921 -0.0233314 -0.0363562 0.012776 -0.0375883 0.0057758 0.0924482 0.0381166 0.0929036 0.0008794 2.057954 0.0580967 -0.0888942 0.4456035 1.495691 0.0378518 -0.4322142 -0.1489343 1.0063056 -0.077604 0.0706079 0.0379326 0.059825 -0.3479692 -0.2083262 0.0273922 -0.1993877 -0.226996 -0.1737715 0.1428843 0.0544842 0.1446024 -0.2548075 0.0088465 0.037072 0.0270159 -0.0300561 0.6250116 0.2167912 -0.2366587 0.0193188 0.0564947 0.0343683 -0.2372038 -0.0938618 0.1815896 0.3398229 -0.5516229 -0.0910538 -0.534369 0.9858735 0.2963865 -0.0979698 0.306484 0.1636434 1.4020759 0.2323577 -0.1727573 0.3170667 0.9438167 0.1184639 -0.1888485 0.0992049 0.8684291 0.2480896 0.0689137 0.0292538 0.0830875 0.182948 0.209728 0.0273479 0.2424887 0.3218769 0.0373825 -0.031558 -0.0210867 0.0093203 0.0359281 -0.0266292 0.0224992 -0.0372706 0.028582 -0.0340964 -0.0011224 0.0349838 0.0986481 -0.077955 -0.0032696 0.0511097 0.0101249 0.0511748 0.0306165 -0.0318386 0.0115193 -0.0615072 0.0602059 -0.0500923 -0.0368191 -0.025935 -0.0365749 -0.0710521 0.0932122 0.0135118 0.0388616 -0.0710786 -0.0842535 -0.0615572 -0.0589965 0.0330386 0.0151818 -0.0671398 -0.0032653 -0.0381407 -0.0059504 0.0727083 -0.0502124 0.0121907 0.0061366 0.0966032 0.0575784 -0.051082 0.0506918 0.0599977 0.0052329 -0.0635961 0.0148832 0.0452794 0.0725796 0.03744 -0.04111 0.0290129 0.0917505 -0.0016101 -0.0409337 -0.003796 0.0802059 0.1040894 0.0064528 -0.0364517 0.0067367 0.0629468 -0.0529979 -0.0344797 -0.0575576 0.0356778 0.0560501 -0.0311682 -0.0268479 -0.0400787 0.1053693 -0.0714585 -0.0308703 -0.0827303 0.102319 0.0104555 0.0371668 -0.0075702 0.0115792 -0.0426819 -0.0004919 -0.0247971 0.0367539 0.0125213 0.0392842 -0.0523843 -0.0214776 -0.0367449 0.0957616 -0.0459698 -0.0250948 -0.0507143 0.0744931 206.7721665|-10.2866095|206.2263503|6.9132714|25.8928385|178.2306824 -0.000002077 -0.000001044 -0.000003438 -0.000001842 0.000003669 0.000000550 -0.000011779 0.000003905 0.000010626 0.000003988 -0.000009495 0.000005053 0.000003791 -0.000001123 -0.000003569 0.000000312 -0.000000293 -0.000000362 0.000001834 -0.000000012 0.000003133 -0.000002212 0.000006994 0.000007908 -0.000008740 -0.000003899 0.000010805 0.000006687 -0.000003586 -0.000003411 0.000003025 0.000004854 0.000003150 -0.000006998 -0.000000384 -0.000002854 -0.000008237 -0.000004708 -0.000003971 0.000001458 -0.000007226 -0.000003734 0.000004538 0.000002722 0.000009393 0.000002363 0.000000541 -0.000002588 0.000010809 0.000008796 -0.000014734 -0.000006779 0.000002681 -0.000005761 -0.000004730 0.000006063 -0.000000269 0.000002857 -0.000006577 -0.000010812 0.000007422 -0.000010345 0.000000697 -0.000007981 0.000003224 0.000001662 0.000006498 0.000007279 -0.000003115 0.000000500 -0.000001124 -0.000000673 0.000001412 0.000000530 0.000001523 0.000001368 0.000000562 -0.000000637 -0.000000421 0.000000438 0.000000057 0.000000721 0.000000275 0.000001105 0.000000906 -0.000000536 0.000000747 0.000001379 -0.000000749 0.000001113 -0.000000172 -0.000000643 -0.000000935 -0.000000253 -0.000000121 0.000002173 0.000000887 0.000000065 0.000000832 -0.000000536 -0.000000734 0.000000335 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF194/opt #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 tetraconazole CONF194 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2354.9569393747 34 34 34 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 -0.0422921269 0.000000 5.390743 0.000000 6.607674 8.265895 0.000000 5.566159 6.206644 2.182124 0.000000 7.105875 6.579753 3.544605 2.816450 0.000000 8.143035 7.970092 2.758031 2.729058 2.204001 0.000000 5.239811 6.861691 2.250793 2.249760 2.718935 3.514782 0.000000 4.199467 6.696491 6.403586 5.983266 5.847573 7.527705 4.264613 0.000000 4.013219 7.395432 7.182094 6.874418 7.081608 8.621743 5.206021 1.357742 0.000000 4.996767 6.682527 8.472840 7.754923 7.407983 9.310171 6.276436 2.193239 2.263828 0.000000 3.143818 6.082968 4.313297 3.801093 4.616492 5.813498 2.428912 2.470558 3.102967 4.401925 0.000000 4.285320 6.795852 4.985098 4.778647 4.740149 6.230186 2.877838 1.451573 2.439076 3.609382 1.542593 0.000000 4.086146 6.829685 2.853624 2.813791 4.084265 4.757237 1.457566 3.810100 4.435613 5.866309 1.527423 2.529441 0.000000 2.762126 4.564442 4.907381 3.676458 4.471035 5.862234 3.047879 2.985783 3.739263 4.342228 1.518771 2.538969 2.539785 0.000000 1.762280 4.009504 5.929720 4.523036 5.679571 6.946765 4.319251 3.721530 4.106814 4.576953 2.562814 3.662338 3.577561 1.400968 0.000000 4.035496 4.011911 4.939507 3.432383 3.521126 5.195778 3.046433 3.579842 4.635398 4.729633 2.537629 3.084957 3.200256 1.401908 2.386089 0.000000 6.002021 7.082887 1.373422 1.363798 2.368356 2.368658 1.344159 5.566730 6.507664 7.511447 3.579527 4.209473 2.397053 3.903154 5.026683 3.689621 0.000000 2.690915 2.716628 6.811394 5.080138 6.094461 7.412288 5.282806 4.741155 5.188792 5.144758 3.849974 4.818973 4.769453 2.446486 1.393287 2.774833 5.801868 0.000000 4.537796 2.726628 5.950348 4.118043 4.120904 5.772799 4.285094 4.630584 5.623202 5.287396 3.830332 4.389180 4.484561 2.445605 2.776985 1.388775 4.668150 2.418490 0.000000 4.780019 6.235250 7.302837 6.610947 6.109925 8.025124 5.072814 1.351858 2.212539 1.320117 3.464911 2.538400 4.842512 3.448400 4.035487 3.669633 6.295958 4.710832 4.400896 0.000000 3.990531 1.753891 6.807897 4.893213 5.418062 6.878784 5.253694 5.111117 5.843838 5.463152 4.329108 5.097594 5.124074 2.810568 2.394990 2.392544 5.636618 1.388229 1.390699 4.857638 0.000000 7.261828 7.490781 2.363618 2.386839 1.363475 1.353788 2.341874 6.234552 7.347800 8.051303 4.671395 4.931483 3.722597 4.851972 6.066691 4.233738 1.541547 6.671991 5.032447 6.757398 6.213617 0.000000 4.511434 7.341876 8.342096 7.830591 7.859720 9.569712 6.272090 2.090864 1.322987 1.361954 4.154475 3.481147 5.592343 4.419203 4.558394 5.162174 7.554240 5.375225 5.905635 2.095246 5.983843 8.298240 0.000000 2.540211 6.527464 4.936296 4.559221 5.677399 6.731250 3.334335 2.652982 2.768731 4.435304 1.091473 2.123926 2.100431 2.135962 2.632256 3.417003 4.416736 4.022377 4.579148 3.773013 4.803196 5.636805 3.876863 0.000000 4.889623 7.861957 4.971022 5.226780 5.235926 6.500175 3.129635 2.068908 2.647846 4.209587 2.173701 1.092056 2.712362 3.479463 4.548888 4.094926 4.455340 5.791760 5.435802 3.285548 6.146739 5.196733 3.841113 2.463991 0.000000 5.053917 6.668277 4.828268 4.555603 3.929775 5.619956 2.626322 2.066502 3.306368 3.940133 2.189743 1.089657 2.855066 2.805457 4.098121 2.822495 3.886924 5.066690 4.088700 2.678507 5.046218 4.289650 4.145403 3.048639 1.766483 0.000000 4.637458 7.887817 2.964261 3.608766 4.778142 5.237551 2.063926 4.086923 4.518985 6.237108 2.172808 2.795539 1.092261 3.482027 4.444958 4.221453 2.943707 5.720547 5.541386 5.279436 6.166586 4.211516 5.785867 2.395536 2.531218 3.253477 0.000000 3.845640 6.607821 2.779542 2.414525 4.419792 4.774861 2.094898 4.622781 5.140335 6.546737 2.165079 3.480062 1.089826 2.725869 3.446471 3.439879 2.484363 4.539473 4.528640 5.594453 4.979593 3.983450 6.245683 2.489609 3.738902 3.825800 1.780439 0.000000 4.907060 4.854115 4.466981 3.224332 2.616090 4.486910 2.491867 3.661406 4.876313 5.016908 2.727301 2.913490 3.097602 2.148352 3.372067 1.081710 3.150324 3.856317 2.127577 3.796733 3.366080 3.413828 5.496019 3.771090 3.818011 2.312730 4.034416 3.550405 0.000000 2.802356 2.861064 7.688647 5.953291 7.138765 8.367266 6.270093 5.510952 5.758040 5.674084 4.714282 5.717764 5.635369 3.421087 2.152385 3.855727 6.755128 1.080907 3.399791 5.452369 2.151805 7.684113 5.820918 4.696823 6.648273 6.058837 6.531179 5.307271 4.937220 0.000000 5.619410 2.870951 6.293158 4.438910 3.895220 5.621936 4.732182 5.350457 6.450114 5.912017 4.690832 5.074034 5.206560 3.423654 3.858824 2.153385 4.955605 3.397935 1.081876 4.981356 2.151158 4.997689 6.680347 5.533167 6.099058 4.570383 6.254658 5.291603 2.456639 4.293133 0.000000 5.340640 5.851767 7.204939 6.383062 5.505629 7.553611 4.956442 2.139537 3.239609 2.147494 3.783743 2.875603 5.019920 3.535677 4.266592 3.327243 6.077607 4.746869 3.916546 1.079092 4.578922 6.321081 3.153371 4.341119 3.722804 2.594591 5.576972 5.769212 3.303505 5.580959 4.297195 0.000000 7.831010 8.373702 2.640473 3.324391 2.008391 2.005436 2.636012 6.307179 7.409842 8.183746 4.989769 4.974333 4.030826 5.419936 6.722622 4.882731 2.182076 7.443867 5.806199 6.880432 7.033689 1.092014 8.397624 5.930605 5.048581 4.287051 4.280921 4.491760 3.957553 8.477815 5.776670 6.466549 0.000000 4.899562 8.005552 9.239181 8.754770 8.916721 10.585616 7.236200 3.131198 2.101430 2.152879 5.029143 4.465253 6.444386 5.299016 5.242390 6.130771 8.513472 6.006008 6.808393 3.136377 6.736240 9.322311 1.079126 4.581162 4.714001 5.193664 6.566668 7.034521 6.530955 6.291937 7.614247 4.165525 9.420726 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466292 0.1552112 0.1218137 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.40D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65262401410 -2061.65262401394 0.000000000166 -2061.65262401 2 2.055481410793e+03 -9.576011308346e+03 3.103962626291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1028.099S Tue Aug 24 14:06:31 2021 GINC-DEPAZ14 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.652624 RMSD=4.004e-10 Dipole=1.1726901,-0.6330029,0.111429 Quadrupole=-4.3676307,-1.5471481,5.9147788,-10.6459676,6.6061627,0.675831 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1891279865 -0.4336063368 -2.6296659363 0 -2.812897025 3.7099621431 0.761774 0 4.2237285206 -0.2306603231 -1.0499690214 0 2.7261106729 1.3148674796 -0.6892048393 0 2.9711313092 0.8638715893 2.0800832015 0 4.8263493928 1.4555213893 1.0477374936 0 2.3199570276 -0.7823822789 0.0164869557 0 -1.3564158301 -2.8260832167 0.7196870914 0 -2.0608494542 -3.5898764078 -0.1543012422 0 -3.3862484787 -2.9014604968 1.5469689361 0 0.0936501705 -1.4270359536 -0.7098703467 0 0.0186780778 -2.4591875848 0.4340862667 0 1.5399520911 -1.1959629904 -1.1432730366 0 -0.6348132966 -0.1396649858 -0.3653678425 0 -1.6740808739 0.3753015638 -1.1511442593 0 -0.2899717779 0.5906789532 0.7805063336 0 3.2510009987 0.1696160982 -0.1668681489 0 -2.34705243 1.5485122005 -0.8165768589 0 -0.9373780722 1.7666300734 1.1364564458 0 -2.1700639904 -2.4177380265 1.719062917 0 -1.9706592401 2.2330792087 0.3309757914 0 3.9217754529 0.4584996713 1.1906940711 0 -3.2670085074 -3.6083668096 0.3889604501 0 -0.3969299884 -1.8881214713 -1.568965096 0 0.559316949 -3.3660895672 0.1551149593 0 0.4601336675 -2.0698229742 1.3510735108 0 1.987079138 -2.1179791159 -1.5214226483 0 1.5894421968 -0.4276366106 -1.9146011106 0 0.5215771836 0.2414697647 1.4046358924 0 -3.1487813406 1.9159838856 -1.441520855 0 -0.6435245342 2.3142601322 2.0220117335 0 -1.8356634293 -1.7834487735 2.5254702411 0 4.4170649492 -0.4354543288 1.5754407171 0 -4.0838210209 -4.1510850139 -0.0613591062 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF194/opt #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 tetraconazole CONF194 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2354.9569393747 34 34 34 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 -0.0422921269 0.000000 5.390743 0.000000 6.607674 8.265895 0.000000 5.566159 6.206644 2.182124 0.000000 7.105875 6.579753 3.544605 2.816450 0.000000 8.143035 7.970092 2.758031 2.729058 2.204001 0.000000 5.239811 6.861691 2.250793 2.249760 2.718935 3.514782 0.000000 4.199467 6.696491 6.403586 5.983266 5.847573 7.527705 4.264613 0.000000 4.013219 7.395432 7.182094 6.874418 7.081608 8.621743 5.206021 1.357742 0.000000 4.996767 6.682527 8.472840 7.754923 7.407983 9.310171 6.276436 2.193239 2.263828 0.000000 3.143818 6.082968 4.313297 3.801093 4.616492 5.813498 2.428912 2.470558 3.102967 4.401925 0.000000 4.285320 6.795852 4.985098 4.778647 4.740149 6.230186 2.877838 1.451573 2.439076 3.609382 1.542593 0.000000 4.086146 6.829685 2.853624 2.813791 4.084265 4.757237 1.457566 3.810100 4.435613 5.866309 1.527423 2.529441 0.000000 2.762126 4.564442 4.907381 3.676458 4.471035 5.862234 3.047879 2.985783 3.739263 4.342228 1.518771 2.538969 2.539785 0.000000 1.762280 4.009504 5.929720 4.523036 5.679571 6.946765 4.319251 3.721530 4.106814 4.576953 2.562814 3.662338 3.577561 1.400968 0.000000 4.035496 4.011911 4.939507 3.432383 3.521126 5.195778 3.046433 3.579842 4.635398 4.729633 2.537629 3.084957 3.200256 1.401908 2.386089 0.000000 6.002021 7.082887 1.373422 1.363798 2.368356 2.368658 1.344159 5.566730 6.507664 7.511447 3.579527 4.209473 2.397053 3.903154 5.026683 3.689621 0.000000 2.690915 2.716628 6.811394 5.080138 6.094461 7.412288 5.282806 4.741155 5.188792 5.144758 3.849974 4.818973 4.769453 2.446486 1.393287 2.774833 5.801868 0.000000 4.537796 2.726628 5.950348 4.118043 4.120904 5.772799 4.285094 4.630584 5.623202 5.287396 3.830332 4.389180 4.484561 2.445605 2.776985 1.388775 4.668150 2.418490 0.000000 4.780019 6.235250 7.302837 6.610947 6.109925 8.025124 5.072814 1.351858 2.212539 1.320117 3.464911 2.538400 4.842512 3.448400 4.035487 3.669633 6.295958 4.710832 4.400896 0.000000 3.990531 1.753891 6.807897 4.893213 5.418062 6.878784 5.253694 5.111117 5.843838 5.463152 4.329108 5.097594 5.124074 2.810568 2.394990 2.392544 5.636618 1.388229 1.390699 4.857638 0.000000 7.261828 7.490781 2.363618 2.386839 1.363475 1.353788 2.341874 6.234552 7.347800 8.051303 4.671395 4.931483 3.722597 4.851972 6.066691 4.233738 1.541547 6.671991 5.032447 6.757398 6.213617 0.000000 4.511434 7.341876 8.342096 7.830591 7.859720 9.569712 6.272090 2.090864 1.322987 1.361954 4.154475 3.481147 5.592343 4.419203 4.558394 5.162174 7.554240 5.375225 5.905635 2.095246 5.983843 8.298240 0.000000 2.540211 6.527464 4.936296 4.559221 5.677399 6.731250 3.334335 2.652982 2.768731 4.435304 1.091473 2.123926 2.100431 2.135962 2.632256 3.417003 4.416736 4.022377 4.579148 3.773013 4.803196 5.636805 3.876863 0.000000 4.889623 7.861957 4.971022 5.226780 5.235926 6.500175 3.129635 2.068908 2.647846 4.209587 2.173701 1.092056 2.712362 3.479463 4.548888 4.094926 4.455340 5.791760 5.435802 3.285548 6.146739 5.196733 3.841113 2.463991 0.000000 5.053917 6.668277 4.828268 4.555603 3.929775 5.619956 2.626322 2.066502 3.306368 3.940133 2.189743 1.089657 2.855066 2.805457 4.098121 2.822495 3.886924 5.066690 4.088700 2.678507 5.046218 4.289650 4.145403 3.048639 1.766483 0.000000 4.637458 7.887817 2.964261 3.608766 4.778142 5.237551 2.063926 4.086923 4.518985 6.237108 2.172808 2.795539 1.092261 3.482027 4.444958 4.221453 2.943707 5.720547 5.541386 5.279436 6.166586 4.211516 5.785867 2.395536 2.531218 3.253477 0.000000 3.845640 6.607821 2.779542 2.414525 4.419792 4.774861 2.094898 4.622781 5.140335 6.546737 2.165079 3.480062 1.089826 2.725869 3.446471 3.439879 2.484363 4.539473 4.528640 5.594453 4.979593 3.983450 6.245683 2.489609 3.738902 3.825800 1.780439 0.000000 4.907060 4.854115 4.466981 3.224332 2.616090 4.486910 2.491867 3.661406 4.876313 5.016908 2.727301 2.913490 3.097602 2.148352 3.372067 1.081710 3.150324 3.856317 2.127577 3.796733 3.366080 3.413828 5.496019 3.771090 3.818011 2.312730 4.034416 3.550405 0.000000 2.802356 2.861064 7.688647 5.953291 7.138765 8.367266 6.270093 5.510952 5.758040 5.674084 4.714282 5.717764 5.635369 3.421087 2.152385 3.855727 6.755128 1.080907 3.399791 5.452369 2.151805 7.684113 5.820918 4.696823 6.648273 6.058837 6.531179 5.307271 4.937220 0.000000 5.619410 2.870951 6.293158 4.438910 3.895220 5.621936 4.732182 5.350457 6.450114 5.912017 4.690832 5.074034 5.206560 3.423654 3.858824 2.153385 4.955605 3.397935 1.081876 4.981356 2.151158 4.997689 6.680347 5.533167 6.099058 4.570383 6.254658 5.291603 2.456639 4.293133 0.000000 5.340640 5.851767 7.204939 6.383062 5.505629 7.553611 4.956442 2.139537 3.239609 2.147494 3.783743 2.875603 5.019920 3.535677 4.266592 3.327243 6.077607 4.746869 3.916546 1.079092 4.578922 6.321081 3.153371 4.341119 3.722804 2.594591 5.576972 5.769212 3.303505 5.580959 4.297195 0.000000 7.831010 8.373702 2.640473 3.324391 2.008391 2.005436 2.636012 6.307179 7.409842 8.183746 4.989769 4.974333 4.030826 5.419936 6.722622 4.882731 2.182076 7.443867 5.806199 6.880432 7.033689 1.092014 8.397624 5.930605 5.048581 4.287051 4.280921 4.491760 3.957553 8.477815 5.776670 6.466549 0.000000 4.899562 8.005552 9.239181 8.754770 8.916721 10.585616 7.236200 3.131198 2.101430 2.152879 5.029143 4.465253 6.444386 5.299016 5.242390 6.130771 8.513472 6.006008 6.808393 3.136377 6.736240 9.322311 1.079126 4.581162 4.714001 5.193664 6.566668 7.034521 6.530955 6.291937 7.614247 4.165525 9.420726 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466292 0.1552112 0.1218137 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.40D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65262401410 -2061.65262401 1 2.055481410796e+03 -9.576011308410e+03 3.103962626352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 4.9521 250.37 0.0077 0.000 93 95 -0.18942 93 96 0.33809 94 95 0.53041 94 96 0.23284 -2061.47063914 2 Singlet-A 5.5127 224.91 0.0865 0.000 93 95 -0.34796 94 95 -0.28814 94 96 0.52720 3 Singlet-A 5.6304 220.20 0.0049 0.000 92 95 0.68174 93 95 -0.15146 4 Singlet-A 5.7460 215.77 0.0006 0.000 92 96 0.67295 93 96 -0.18691 5 Singlet-A 5.7835 214.38 0.0002 0.000 94 97 0.37014 94 98 0.55622 94 99 0.10283 94 100 0.17320 6 Singlet-A 5.9566 208.15 0.0034 0.000 91 95 0.66533 91 97 0.13445 93 95 0.12213 7 Singlet-A 6.0278 205.69 0.0053 0.000 91 95 -0.19560 91 96 -0.27330 91 97 0.43828 91 98 -0.26451 91 99 0.18716 94 97 -0.21162 94 98 0.14656 8 Singlet-A 6.0609 204.56 0.0516 0.000 91 96 -0.30584 93 96 -0.18593 94 97 0.46865 94 98 -0.31747 9 Singlet-A 6.0855 203.74 0.0280 0.000 91 96 0.51802 91 97 0.28801 91 98 -0.17448 91 99 0.11414 93 95 -0.20093 94 96 -0.13075 94 97 0.14192 10 Singlet-A 6.1011 203.21 0.0117 0.000 92 98 0.14562 93 95 0.10258 93 97 0.33044 93 98 0.52411 93 100 0.17142 PT37018.100S Tue Aug 24 14:32:16 2021 GINC-DEPAZ14 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.652624 RMSD=3.227e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1891279865 -0.4336063368 -2.6296659363 0 -2.812897025 3.7099621431 0.761774 0 4.2237285206 -0.2306603231 -1.0499690214 0 2.7261106729 1.3148674796 -0.6892048393 0 2.9711313092 0.8638715893 2.0800832015 0 4.8263493928 1.4555213893 1.0477374936 0 2.3199570276 -0.7823822789 0.0164869557 0 -1.3564158301 -2.8260832167 0.7196870914 0 -2.0608494542 -3.5898764078 -0.1543012422 0 -3.3862484787 -2.9014604968 1.5469689361 0 0.0936501705 -1.4270359536 -0.7098703467 0 0.0186780778 -2.4591875848 0.4340862667 0 1.5399520911 -1.1959629904 -1.1432730366 0 -0.6348132966 -0.1396649858 -0.3653678425 0 -1.6740808739 0.3753015638 -1.1511442593 0 -0.2899717779 0.5906789532 0.7805063336 0 3.2510009987 0.1696160982 -0.1668681489 0 -2.34705243 1.5485122005 -0.8165768589 0 -0.9373780722 1.7666300734 1.1364564458 0 -2.1700639904 -2.4177380265 1.719062917 0 -1.9706592401 2.2330792087 0.3309757914 0 3.9217754529 0.4584996713 1.1906940711 0 -3.2670085074 -3.6083668096 0.3889604501 0 -0.3969299884 -1.8881214713 -1.568965096 0 0.559316949 -3.3660895672 0.1551149593 0 0.4601336675 -2.0698229742 1.3510735108 0 1.987079138 -2.1179791159 -1.5214226483 0 1.5894421968 -0.4276366106 -1.9146011106 0 0.5215771836 0.2414697647 1.4046358924 0 -3.1487813406 1.9159838856 -1.441520855 0 -0.6435245342 2.3142601322 2.0220117335 0 -1.8356634293 -1.7834487735 2.5254702411 0 4.4170649492 -0.4354543288 1.5754407171 0 -4.0838210209 -4.1510850139 -0.0613591062 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF194/opt #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 tetraconazole CONF194 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2354.9569393747 34 34 34 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 -0.0422921269 0.000000 5.390743 0.000000 6.607674 8.265895 0.000000 5.566159 6.206644 2.182124 0.000000 7.105875 6.579753 3.544605 2.816450 0.000000 8.143035 7.970092 2.758031 2.729058 2.204001 0.000000 5.239811 6.861691 2.250793 2.249760 2.718935 3.514782 0.000000 4.199467 6.696491 6.403586 5.983266 5.847573 7.527705 4.264613 0.000000 4.013219 7.395432 7.182094 6.874418 7.081608 8.621743 5.206021 1.357742 0.000000 4.996767 6.682527 8.472840 7.754923 7.407983 9.310171 6.276436 2.193239 2.263828 0.000000 3.143818 6.082968 4.313297 3.801093 4.616492 5.813498 2.428912 2.470558 3.102967 4.401925 0.000000 4.285320 6.795852 4.985098 4.778647 4.740149 6.230186 2.877838 1.451573 2.439076 3.609382 1.542593 0.000000 4.086146 6.829685 2.853624 2.813791 4.084265 4.757237 1.457566 3.810100 4.435613 5.866309 1.527423 2.529441 0.000000 2.762126 4.564442 4.907381 3.676458 4.471035 5.862234 3.047879 2.985783 3.739263 4.342228 1.518771 2.538969 2.539785 0.000000 1.762280 4.009504 5.929720 4.523036 5.679571 6.946765 4.319251 3.721530 4.106814 4.576953 2.562814 3.662338 3.577561 1.400968 0.000000 4.035496 4.011911 4.939507 3.432383 3.521126 5.195778 3.046433 3.579842 4.635398 4.729633 2.537629 3.084957 3.200256 1.401908 2.386089 0.000000 6.002021 7.082887 1.373422 1.363798 2.368356 2.368658 1.344159 5.566730 6.507664 7.511447 3.579527 4.209473 2.397053 3.903154 5.026683 3.689621 0.000000 2.690915 2.716628 6.811394 5.080138 6.094461 7.412288 5.282806 4.741155 5.188792 5.144758 3.849974 4.818973 4.769453 2.446486 1.393287 2.774833 5.801868 0.000000 4.537796 2.726628 5.950348 4.118043 4.120904 5.772799 4.285094 4.630584 5.623202 5.287396 3.830332 4.389180 4.484561 2.445605 2.776985 1.388775 4.668150 2.418490 0.000000 4.780019 6.235250 7.302837 6.610947 6.109925 8.025124 5.072814 1.351858 2.212539 1.320117 3.464911 2.538400 4.842512 3.448400 4.035487 3.669633 6.295958 4.710832 4.400896 0.000000 3.990531 1.753891 6.807897 4.893213 5.418062 6.878784 5.253694 5.111117 5.843838 5.463152 4.329108 5.097594 5.124074 2.810568 2.394990 2.392544 5.636618 1.388229 1.390699 4.857638 0.000000 7.261828 7.490781 2.363618 2.386839 1.363475 1.353788 2.341874 6.234552 7.347800 8.051303 4.671395 4.931483 3.722597 4.851972 6.066691 4.233738 1.541547 6.671991 5.032447 6.757398 6.213617 0.000000 4.511434 7.341876 8.342096 7.830591 7.859720 9.569712 6.272090 2.090864 1.322987 1.361954 4.154475 3.481147 5.592343 4.419203 4.558394 5.162174 7.554240 5.375225 5.905635 2.095246 5.983843 8.298240 0.000000 2.540211 6.527464 4.936296 4.559221 5.677399 6.731250 3.334335 2.652982 2.768731 4.435304 1.091473 2.123926 2.100431 2.135962 2.632256 3.417003 4.416736 4.022377 4.579148 3.773013 4.803196 5.636805 3.876863 0.000000 4.889623 7.861957 4.971022 5.226780 5.235926 6.500175 3.129635 2.068908 2.647846 4.209587 2.173701 1.092056 2.712362 3.479463 4.548888 4.094926 4.455340 5.791760 5.435802 3.285548 6.146739 5.196733 3.841113 2.463991 0.000000 5.053917 6.668277 4.828268 4.555603 3.929775 5.619956 2.626322 2.066502 3.306368 3.940133 2.189743 1.089657 2.855066 2.805457 4.098121 2.822495 3.886924 5.066690 4.088700 2.678507 5.046218 4.289650 4.145403 3.048639 1.766483 0.000000 4.637458 7.887817 2.964261 3.608766 4.778142 5.237551 2.063926 4.086923 4.518985 6.237108 2.172808 2.795539 1.092261 3.482027 4.444958 4.221453 2.943707 5.720547 5.541386 5.279436 6.166586 4.211516 5.785867 2.395536 2.531218 3.253477 0.000000 3.845640 6.607821 2.779542 2.414525 4.419792 4.774861 2.094898 4.622781 5.140335 6.546737 2.165079 3.480062 1.089826 2.725869 3.446471 3.439879 2.484363 4.539473 4.528640 5.594453 4.979593 3.983450 6.245683 2.489609 3.738902 3.825800 1.780439 0.000000 4.907060 4.854115 4.466981 3.224332 2.616090 4.486910 2.491867 3.661406 4.876313 5.016908 2.727301 2.913490 3.097602 2.148352 3.372067 1.081710 3.150324 3.856317 2.127577 3.796733 3.366080 3.413828 5.496019 3.771090 3.818011 2.312730 4.034416 3.550405 0.000000 2.802356 2.861064 7.688647 5.953291 7.138765 8.367266 6.270093 5.510952 5.758040 5.674084 4.714282 5.717764 5.635369 3.421087 2.152385 3.855727 6.755128 1.080907 3.399791 5.452369 2.151805 7.684113 5.820918 4.696823 6.648273 6.058837 6.531179 5.307271 4.937220 0.000000 5.619410 2.870951 6.293158 4.438910 3.895220 5.621936 4.732182 5.350457 6.450114 5.912017 4.690832 5.074034 5.206560 3.423654 3.858824 2.153385 4.955605 3.397935 1.081876 4.981356 2.151158 4.997689 6.680347 5.533167 6.099058 4.570383 6.254658 5.291603 2.456639 4.293133 0.000000 5.340640 5.851767 7.204939 6.383062 5.505629 7.553611 4.956442 2.139537 3.239609 2.147494 3.783743 2.875603 5.019920 3.535677 4.266592 3.327243 6.077607 4.746869 3.916546 1.079092 4.578922 6.321081 3.153371 4.341119 3.722804 2.594591 5.576972 5.769212 3.303505 5.580959 4.297195 0.000000 7.831010 8.373702 2.640473 3.324391 2.008391 2.005436 2.636012 6.307179 7.409842 8.183746 4.989769 4.974333 4.030826 5.419936 6.722622 4.882731 2.182076 7.443867 5.806199 6.880432 7.033689 1.092014 8.397624 5.930605 5.048581 4.287051 4.280921 4.491760 3.957553 8.477815 5.776670 6.466549 0.000000 4.899562 8.005552 9.239181 8.754770 8.916721 10.585616 7.236200 3.131198 2.101430 2.152879 5.029143 4.465253 6.444386 5.299016 5.242390 6.130771 8.513472 6.006008 6.808393 3.136377 6.736240 9.322311 1.079126 4.581162 4.714001 5.193664 6.566668 7.034521 6.530955 6.291937 7.614247 4.165525 9.420726 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466292 0.1552112 0.1218137 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= 1012 RedAO= T EigKep= 1.01D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.07D-07 NBFU= 1009 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= 1137 1137 1137 1137 1137 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65559656077 -2061.73844691831 -0.082850357541 -2061.73814976498 0.000297153330 -2061.73929011083 -0.001140345850 -2061.73933661757 -0.000046506741 -2061.73934254495 -0.000005927384 -2061.73934462431 -0.000002079360 -2061.73934469412 -0.000000069809 -2061.73934472220 -0.000000028082 -2061.73934472277 -0.000000000566 -2061.73934472288 -0.000000000116 -2061.73934472288 0.000000000005 -2061.73934472 12 2.055059157593e+03 -9.576262385610e+03 3.104549236046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT34383.800S Tue Aug 24 14:56:12 2021 GINC-DEPAZ14 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7393447 RMSD=7.597e-09 Dipole=1.1613392,-0.5911158,0.1096489 Quadrupole=-4.2250722,-1.4966462,5.7217184,-10.1443171,6.3649355,0.6122946 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.1891279865 -0.4336063368 -2.6296659363 0 -2.812897025 3.7099621431 0.761774 0 4.2237285206 -0.2306603231 -1.0499690214 0 2.7261106729 1.3148674796 -0.6892048393 0 2.9711313092 0.8638715893 2.0800832015 0 4.8263493928 1.4555213893 1.0477374936 0 2.3199570276 -0.7823822789 0.0164869557 0 -1.3564158301 -2.8260832167 0.7196870914 0 -2.0608494542 -3.5898764078 -0.1543012422 0 -3.3862484787 -2.9014604968 1.5469689361 0 0.0936501705 -1.4270359536 -0.7098703467 0 0.0186780778 -2.4591875848 0.4340862667 0 1.5399520911 -1.1959629904 -1.1432730366 0 -0.6348132966 -0.1396649858 -0.3653678425 0 -1.6740808739 0.3753015638 -1.1511442593 0 -0.2899717779 0.5906789532 0.7805063336 0 3.2510009987 0.1696160982 -0.1668681489 0 -2.34705243 1.5485122005 -0.8165768589 0 -0.9373780722 1.7666300734 1.1364564458 0 -2.1700639904 -2.4177380265 1.719062917 0 -1.9706592401 2.2330792087 0.3309757914 0 3.9217754529 0.4584996713 1.1906940711 0 -3.2670085074 -3.6083668096 0.3889604501 0 -0.3969299884 -1.8881214713 -1.568965096 0 0.559316949 -3.3660895672 0.1551149593 0 0.4601336675 -2.0698229742 1.3510735108 0 1.987079138 -2.1179791159 -1.5214226483 0 1.5894421968 -0.4276366106 -1.9146011106 0 0.5215771836 0.2414697647 1.4046358924 0 -3.1487813406 1.9159838856 -1.441520855 0 -0.6435245342 2.3142601322 2.0220117335 0 -1.8356634293 -1.7834487735 2.5254702411 0 4.4170649492 -0.4354543288 1.5754407171 0 -4.0838210209 -4.1510850139 -0.0613591062