Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization tetraconazole CONF93 water 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 scrf=(smd,Solvent=Water) 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-2614438/Gau-11763.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614438/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF93/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF93 water 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 1.7343 1.7283 1.358 1.3573 1.3514 1.3515 1.4317 1.3305 1.3346 1.4438 1.3326 1.3077 1.3109 1.3451 1.5321 1.5219 1.509 1.0922 1.0879 1.0886 1.0925 1.0913 1.3946 1.393 1.3859 1.3847 1.0805 1.5273 1.3834 1.0808 1.3834 1.0808 1.0787 1.0906 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 34 119.5642 121.6887 109.6922 128.3103 102.2926 101.8689 112.5596 112.0561 106.7268 110.4083 105.9663 108.8051 111.2166 106.8128 108.4806 112.8248 109.9712 107.3458 106.8187 109.9392 111.5876 111.2427 109.8195 107.4741 121.6856 121.6553 116.6168 120.4389 117.0028 122.5557 122.3064 120.1118 117.5783 105.2837 112.1295 108.5826 112.3605 108.0836 110.1777 118.585 120.5071 120.9079 118.9332 120.1177 120.9484 110.6098 122.968 126.4145 119.1609 119.8502 120.9889 107.8469 108.8652 109.6692 108.5912 109.6444 112.1212 115.5287 121.4487 123.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -158.8076 80.3751 -38.7723 -61.3648 56.9933 177.5744 174.9142 0.7985 -72.2574 164.238 48.8102 100.6764 -22.8281 -138.256 -0.9417 -179.9903 -174.5585 6.3929 -0.4314 179.248 0.6194 179.6275 -0.1051 -179.7788 -60.5232 59.4784 179.2872 174.3257 -65.6728 54.136 55.3177 175.3192 -64.8719 -60.4671 59.5154 178.3676 65.5784 -174.439 -55.5868 -176.7638 -56.7813 62.0709 -146.728 35.7211 86.9441 -90.6069 -28.9521 153.497 0.4868 -178.9169 178.155 -1.2487 179.0355 -1.6697 1.3665 -179.3387 -178.9883 1.0197 0.4347 -179.5573 -0.6715 179.6388 -179.9833 0.327 -63.479 179.3505 58.045 -177.2028 65.6268 -55.6788 59.6792 -57.4912 -178.7967 -179.6928 0.3289 0.2991 -179.6791 179.8071 -0.2148 -0.5058 179.4723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2358.1461759771 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= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.67D-07 NBFU= 586 Berny optimization. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00403 0.00511 0.00648 0.00944 0.01274 0.01543 0.01776 0.02176 0.02217 0.02239 0.02267 0.02290 0.02298 0.02301 0.02307 0.02561 0.02606 0.02656 0.02703 0.03800 0.04543 0.05145 0.05253 0.05465 0.05565 0.05858 0.05944 0.05968 0.07665 0.08137 0.08670 0.09548 0.11249 0.12761 0.13652 0.15680 0.15975 0.15986 0.16006 0.16012 0.16023 0.17116 0.17496 0.18752 0.19729 0.21695 0.22323 0.22413 0.23245 0.23322 0.23678 0.24098 0.24424 0.24541 0.24733 0.24888 0.24972 0.25033 0.26290 0.26719 0.28318 0.29190 0.30541 0.31769 0.32394 0.32976 0.34260 0.34679 0.34763 0.34813 0.34963 0.35198 0.35848 0.35870 0.35905 0.36018 0.36176 0.36323 0.40469 0.43269 0.43802 0.45291 0.47074 0.47961 0.48516 0.49489 0.51180 0.52059 0.53482 0.54372 0.54713 0.55669 0.58551 0.61034 0.64591 -1.16352315e-07 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 3.34199 3.33162 2.60607 2.60509 2.57990 2.58059 2.76325 2.51654 2.57149 2.75528 2.53746 2.49818 2.50913 2.57284 2.91107 2.88630 2.86879 2.06279 2.05647 2.05883 2.06070 2.05865 2.64793 2.64712 2.63001 2.62876 2.04426 2.90794 2.62371 2.04334 2.62422 2.04490 2.03829 2.05893 2.03874 2.05581 2.12816 1.91179 2.23901 1.79070 1.79014 1.96000 1.96076 1.86377 1.93188 1.84185 1.89940 1.94495 1.85778 1.89057 1.95429 1.91941 1.89442 1.86998 1.88800 1.90944 1.95107 1.93250 1.91159 2.12808 2.12043 2.03352 2.10624 2.03386 2.14303 2.13510 2.08890 2.05917 1.82995 1.96389 1.88674 1.96430 1.87913 1.93428 2.06307 2.10690 2.11321 2.07150 2.10280 2.10887 1.92728 2.14147 2.21442 2.07482 2.08833 2.12004 1.87762 1.90205 1.91690 1.89872 1.91753 1.94948 2.00476 2.12473 2.15368 -2.77765 1.39947 -0.68181 -1.04725 1.01570 3.12107 3.06389 0.01339 -1.25899 2.88889 0.85469 1.77316 -0.36214 -2.39635 -0.01499 3.13219 -3.05807 0.08911 -0.00787 3.12827 0.00940 -3.13808 -0.00068 -3.13671 -1.08229 0.99640 3.10414 3.00965 -1.19484 0.91289 0.92856 3.00725 -1.16820 -1.07772 0.98782 3.12442 1.12920 -3.08844 -0.95185 -3.10183 -1.03628 1.10031 -2.56531 0.62990 1.51138 -1.57660 -0.50518 2.69003 0.02369 -3.10682 3.11420 -0.01632 3.10665 -0.02870 0.01590 -3.11944 -3.12339 0.01495 0.00755 -3.13729 -0.00685 3.13976 3.12860 -0.00797 -1.13591 3.10481 0.98518 -3.10415 1.13656 -0.98306 1.02386 -1.01861 -3.13823 -3.14132 0.00244 0.00354 -3.13588 3.14101 -0.00277 -0.00562 3.13378 -0.00003 -0.00003 0.00004 0.00008 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00007 0.00008 0.00005 0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00007 0.00015 0.00026 0.00001 0.00003 0.00012 -0.00021 0.00004 0.00002 0.00011 0.00010 0.00011 0.00007 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00012 -0.00003 0.00003 0.00007 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00010 -0.00007 -0.00001 0.00009 0.00001 0.00001 -0.00002 -0.00005 0.00011 -0.00006 0.00001 0.00000 -0.00001 0.00006 -0.00013 0.00010 -0.00002 0.00009 -0.00005 -0.00022 0.00002 0.00011 0.00004 0.00001 -0.00003 0.00003 0.00006 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00006 0.00002 -0.00004 -0.00002 -0.00005 0.00013 0.00008 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00008 -0.00005 0.00003 0.00002 -0.00000 -0.00005 0.00005 0.00007 -0.00001 0.00001 0.00015 -0.00012 0.00026 0.00042 0.00042 0.00059 0.00075 0.00075 0.00013 -0.00004 -0.00017 -0.00034 0.00007 0.00003 -0.00008 0.00010 0.00000 0.00004 0.00016 0.00006 0.00002 0.00002 -0.00007 -0.00012 0.00006 -0.00004 -0.00009 -0.00014 -0.00012 0.00002 -0.00007 -0.00006 0.00009 -0.00004 -0.00003 0.00011 0.00006 -0.00001 -0.00002 -0.00009 -0.00001 -0.00008 -0.00012 -0.00005 -0.00006 0.00002 0.00007 0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00003 0.00004 0.00017 0.00014 0.00015 0.00014 0.00012 0.00013 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00008 -0.00009 -0.00002 0.00002 -0.00001 -0.00002 -0.00011 0.00005 -0.00005 0.00001 0.00004 0.00004 -0.00003 0.00004 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00009 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00011 -0.00001 0.00012 -0.00011 -0.00012 -0.00001 -0.00011 0.00009 0.00003 -0.00006 0.00004 0.00003 -0.00004 -0.00009 -0.00000 0.00006 -0.00000 0.00008 -0.00005 0.00006 0.00024 -0.00012 -0.00013 0.00001 -0.00007 0.00007 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00008 -0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00002 0.00004 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00000 -0.00004 0.00006 0.00007 -0.00006 -0.00001 -0.00004 0.00010 -0.00009 -0.00002 0.00008 0.00000 0.00010 0.00009 0.00014 0.00015 0.00011 0.00016 0.00017 0.00013 -0.00003 -0.00009 -0.00004 -0.00010 -0.00013 0.00004 -0.00005 0.00002 0.00011 -0.00006 -0.00001 -0.00011 0.00002 0.00009 -0.00001 0.00012 -0.00001 -0.00011 0.00002 0.00006 0.00004 -0.00013 0.00004 0.00002 -0.00014 0.00007 0.00004 -0.00012 -0.00028 -0.00016 -0.00015 -0.00003 -0.00018 -0.00006 0.00009 0.00000 -0.00002 -0.00011 -0.00005 -0.00005 0.00007 0.00007 -0.00001 -0.00003 0.00008 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00010 -0.00012 -0.00011 -0.00006 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00015 -0.00016 0.00013 0.00028 0.00000 0.00001 0.00002 -0.00016 -0.00001 0.00003 0.00016 0.00015 0.00008 0.00010 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00004 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00003 0.00009 0.00009 0.00006 -0.00012 -0.00003 -0.00001 -0.00010 0.00007 -0.00003 0.00005 -0.00003 0.00003 -0.00004 -0.00009 0.00006 -0.00007 0.00009 0.00006 0.00004 0.00002 0.00001 -0.00010 -0.00002 0.00005 -0.00006 0.00004 0.00002 0.00005 0.00002 -0.00008 0.00000 -0.00001 0.00001 -0.00005 0.00008 -0.00007 0.00006 -0.00013 0.00009 0.00011 -0.00008 -0.00003 0.00004 0.00002 -0.00006 -0.00003 -0.00003 0.00007 0.00005 0.00005 -0.00009 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00003 0.00004 0.00007 0.00001 0.00025 -0.00003 0.00040 0.00057 0.00053 0.00074 0.00092 0.00087 0.00010 -0.00013 -0.00021 -0.00044 -0.00006 0.00007 -0.00012 0.00012 0.00011 -0.00001 0.00015 -0.00005 0.00004 0.00011 -0.00009 -0.00000 0.00005 -0.00015 -0.00006 -0.00008 -0.00009 -0.00011 -0.00003 -0.00004 -0.00006 0.00002 0.00001 -0.00001 -0.00022 -0.00017 -0.00017 -0.00012 -0.00019 -0.00014 -0.00003 -0.00004 -0.00008 -0.00009 0.00002 0.00002 0.00007 0.00007 0.00003 0.00002 0.00004 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00009 -0.00007 0.00011 0.00006 0.00009 0.00007 0.00002 0.00004 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00005 -0.00004 -0.00006 3.34184 3.33146 2.60620 2.60536 2.57990 2.58060 2.76326 2.51638 2.57148 2.75531 2.53761 2.49833 2.50921 2.57294 2.91108 2.88632 2.86884 2.06278 2.05646 2.05882 2.06070 2.05864 2.64796 2.64710 2.63000 2.62871 2.04425 2.90797 2.62367 2.04337 2.62427 2.04491 2.03827 2.05891 2.03871 2.05590 2.12825 1.91184 2.23889 1.79066 1.79013 1.95989 1.96082 1.86375 1.93193 1.84182 1.89944 1.94491 1.85769 1.89063 1.95422 1.91951 1.89447 1.87002 1.88802 1.90945 1.95097 1.93248 1.91164 2.12801 2.12047 2.03354 2.10630 2.03389 2.14295 2.13510 2.08889 2.05917 1.82990 1.96397 1.88667 1.96435 1.87900 1.93437 2.06318 2.10681 2.11319 2.07154 2.10282 2.10882 1.92725 2.14144 2.21449 2.07487 2.08837 2.11994 1.87766 1.90203 1.91690 1.89873 1.91751 1.94946 2.00478 2.12470 2.15369 -2.77769 1.39951 -0.68184 -1.04721 1.01578 3.12108 3.06414 0.01337 -1.25859 2.88947 0.85522 1.77390 -0.36122 -2.39547 -0.01489 3.13206 -3.05828 0.08867 -0.00792 3.12834 0.00927 -3.13796 -0.00057 -3.13673 -1.08214 0.99636 3.10417 3.00976 -1.19493 0.91289 0.92860 3.00710 -1.16827 -1.07780 0.98774 3.12431 1.12917 -3.08848 -0.95191 -3.10181 -1.03627 1.10030 -2.56553 0.62973 1.51121 -1.57672 -0.50536 2.68989 0.02366 -3.10687 3.11412 -0.01641 3.10667 -0.02868 0.01598 -3.11937 -3.12337 0.01496 0.00760 -3.13726 -0.00685 3.13976 3.12860 -0.00797 -1.13595 3.10472 0.98511 -3.10404 1.13663 -0.98297 1.02393 -1.01859 -3.13819 -3.14130 0.00248 0.00357 -3.13584 3.14097 -0.00282 -0.00567 3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.001568 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.720027e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7685 1.763 1.3791 1.3786 1.3652 1.3656 1.4622 1.3317 1.3608 1.458 1.3428 1.322 1.3278 1.3615 1.5405 1.5274 1.5181 1.0916 1.0882 1.0895 1.0905 1.0894 1.4012 1.4008 1.3917 1.3911 1.0818 1.5388 1.3884 1.0813 1.3887 1.0821 1.0786 1.0895 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.7892 121.9346 109.5373 128.2856 102.5993 102.5672 112.2996 112.343 106.7863 110.6885 105.5302 108.8279 111.4373 106.4432 108.3218 111.9725 109.9743 108.5422 107.1419 108.1743 109.4027 111.7879 110.724 109.5261 121.9297 121.4914 116.5123 120.6789 116.5318 122.7865 122.3322 119.6853 117.9815 104.8483 112.5227 108.1024 112.546 107.6662 110.8258 118.2052 120.7162 121.0782 118.688 120.4818 120.8296 110.425 122.6972 126.8769 118.8785 119.6523 121.4691 107.5797 108.9792 109.8305 108.7887 109.8662 111.6971 114.8643 121.738 123.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -159.1475 80.1834 -39.0647 -60.0033 58.1955 178.824 175.5479 0.7674 -72.135 165.5214 48.97 101.5945 -20.7492 -137.3006 -0.8589 179.4614 -175.2144 5.1059 -0.4508 179.2366 0.5384 -179.7985 -0.0389 -179.7204 -62.0107 57.0898 177.8539 172.4401 -68.4594 52.3047 53.2023 172.3028 -66.9331 -61.7489 56.5982 179.0158 64.6982 -176.9548 -54.5371 -177.7218 -59.3747 63.0429 -146.9813 36.0906 86.5959 -90.3323 -28.9444 154.1274 1.3574 -178.0079 178.4303 -0.935 177.9979 -1.6443 0.9112 -178.731 -178.9571 0.8565 0.4328 -179.7536 -0.3925 179.895 179.2555 -0.4569 -65.0829 177.8922 56.4467 -177.8547 65.1204 -56.3252 58.6631 -58.3618 -179.8073 -179.9843 0.14 0.2028 -179.6729 179.9664 -0.1589 -0.3222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409289142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 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 5.342199 0.000000 6.062843 8.362257 0.000000 4.970925 6.549183 2.158278 0.000000 7.345507 8.097426 2.750957 3.505352 0.000000 6.435029 6.156262 3.508797 2.757463 2.184608 0.000000 4.661621 6.596700 2.230609 2.233122 2.730283 2.706199 0.000000 5.214438 8.180177 4.907716 5.599213 5.160728 5.792775 3.497298 0.000000 5.252539 8.818495 5.840905 6.516328 6.431550 7.021340 4.580571 1.334632 0.000000 6.890429 10.270938 5.279390 6.644495 5.776490 7.031462 4.734456 2.173465 2.244017 0.000000 3.073165 6.035665 4.285489 3.996279 4.909127 4.618640 2.372073 2.456202 3.102812 4.364573 0.000000 4.458282 6.772434 4.813441 4.970214 4.789334 4.906842 2.887667 1.443766 2.426956 3.575928 1.532129 0.000000 3.591861 6.703609 2.850695 2.818308 4.091869 4.042895 1.431702 2.981048 3.737681 4.301319 1.521866 2.540193 0.000000 2.720959 4.526848 4.956520 4.001687 5.266981 4.329907 2.887661 3.792697 4.446297 5.814285 1.508972 2.522052 2.488906 0.000000 1.734309 3.971978 5.732801 4.433753 6.392483 5.211352 3.925362 4.908861 5.312698 6.866290 2.536298 3.765288 3.308698 1.394642 0.000000 3.987929 3.979565 5.289569 4.255402 4.890114 3.688098 3.128470 4.354337 5.235977 6.397261 2.534466 2.935053 3.339595 1.392951 2.371930 0.000000 5.405987 7.074725 1.357954 1.357346 2.343866 2.339952 1.330536 4.696678 5.749366 5.598729 3.605387 4.211564 2.387442 3.943388 4.758901 4.084373 0.000000 2.666695 2.689029 6.672018 5.062294 7.092020 5.554203 4.893558 6.159773 6.611489 8.177031 3.823014 4.902960 4.531514 2.438450 1.385923 2.765708 5.566105 0.000000 4.492347 2.698287 6.288668 4.904006 5.751388 4.132949 4.269042 5.717820 6.546024 7.778874 3.818448 4.284947 4.552318 2.432945 2.759017 1.384656 4.991688 2.408011 0.000000 6.242920 9.141018 4.517486 5.692680 4.693194 5.814336 3.626365 1.332568 2.180726 1.310887 3.415179 2.499109 3.405090 4.773994 5.948068 5.207022 4.594786 7.195132 6.583664 0.000000 3.956788 1.728265 6.906335 5.265461 6.797275 5.066780 5.020438 6.482957 7.128348 8.560556 4.307412 5.094122 5.028553 2.798625 2.381063 2.384222 5.654683 1.383446 1.383403 7.450466 0.000000 6.627011 7.260890 2.344881 2.337081 1.351425 1.351525 2.346230 5.520219 6.726013 6.392390 4.651019 4.939899 3.707536 4.764537 5.685956 4.452089 1.527283 6.272210 5.160990 5.291647 6.027953 0.000000 6.292656 10.021602 5.974395 7.034010 6.671785 7.613905 5.146333 2.057810 1.307731 1.345101 4.130490 3.448608 4.391516 5.569661 6.460911 6.330511 6.158662 7.793022 7.680924 2.062290 8.313571 7.114661 0.000000 2.590514 6.474834 4.932032 4.695207 5.892532 5.658332 3.294942 2.629720 2.771060 4.387294 1.092217 2.122170 2.103205 2.128963 2.656461 3.374602 4.435775 4.024785 4.535116 3.712385 4.777805 5.621145 3.849486 0.000000 5.189750 6.751999 4.553567 4.769232 3.967936 4.173346 2.602076 2.043660 3.271051 3.876566 2.196367 1.087879 2.826767 2.856616 4.233425 2.787362 3.850631 5.213617 4.104489 2.617312 5.143005 4.268235 4.083505 3.055515 0.000000 4.593633 6.581721 5.876005 5.855440 5.688180 5.621901 3.861326 2.065417 2.647846 4.190457 2.161441 1.088612 3.476612 2.725781 3.832489 3.021049 5.189921 4.841723 4.214453 3.257016 4.980034 5.836376 3.824295 2.480494 1.753486 0.000000 4.227524 7.775851 2.790181 3.450121 4.332449 4.766621 2.076092 2.673148 3.283246 3.489426 2.171283 2.802591 1.092508 3.446196 4.241093 4.319666 2.837602 5.530281 5.589717 2.821851 6.087202 4.174696 3.656495 2.426549 3.171729 3.797730 0.000000 3.047068 6.492523 3.028745 2.474678 4.703570 4.343880 2.095351 3.960061 4.526218 5.198247 2.152518 3.479791 1.091329 2.694458 3.054217 3.692448 2.595490 4.207930 4.697030 4.422441 4.895900 4.038280 5.183904 2.439907 3.830168 4.295095 1.760852 0.000000 4.866208 4.812473 5.087803 4.408535 4.222992 3.314903 2.924373 3.996490 5.054514 5.944880 2.749456 2.631209 3.442847 2.148910 3.363258 1.080460 3.921884 3.845744 2.114215 4.683976 3.350482 4.049779 6.047836 3.728310 2.114448 2.801191 4.293894 4.051024 0.000000 2.790518 2.840981 7.419902 5.715466 8.045039 6.459869 5.795563 7.032791 7.359882 9.003730 4.683020 5.847006 5.319491 3.412901 2.147058 3.846520 6.377332 1.080840 3.390177 8.092709 2.149016 7.147425 8.536493 4.709884 6.236778 5.759368 6.270796 4.836276 4.926578 0.000000 5.573065 2.857304 6.795169 5.461483 5.833795 4.145903 4.835303 6.333299 7.255113 8.351433 4.675900 4.906703 5.349644 3.405573 3.839756 2.141784 5.462918 3.390400 1.080794 7.104976 2.149361 5.332154 8.353543 5.473601 4.526634 4.802250 6.362645 5.579242 2.427297 4.288143 0.000000 6.683930 9.093425 4.014817 5.317329 3.763920 5.116484 3.269672 2.122230 3.207203 2.135640 3.721178 2.826063 3.482692 4.922732 6.188325 5.127748 4.082471 7.348892 6.464751 1.078729 7.450179 4.532060 3.120139 4.271849 2.518010 3.680147 3.027885 4.530384 4.458851 8.302295 6.867832 0.000000 7.352175 7.850159 2.630833 2.604202 2.001993 2.001778 3.293735 6.521160 7.695212 7.232350 5.622212 6.000573 4.551850 5.696457 6.490012 5.403442 2.185522 6.991119 5.979644 6.209034 6.748637 1.090614 8.009557 6.544547 5.353210 6.912784 4.955036 4.715683 5.069788 7.789582 6.105571 5.422900 0.000000 6.834178 10.854954 6.834628 7.923286 7.696242 8.657235 6.136226 3.096445 2.084379 2.133822 5.010951 4.433965 5.274769 6.433720 7.202559 7.279102 7.108468 8.543708 8.606679 3.103823 9.156611 8.124361 1.078391 4.560078 5.132664 4.698217 4.486706 5.961074 7.057535 9.212470 9.316315 4.132744 8.988485 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550286 0.1542515 0.1175870 0 0 0 0 0 0 0 0 0 0 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 5.399646 0.000000 6.084520 8.409624 0.000000 4.984380 6.571114 2.185546 0.000000 7.433922 8.164298 2.788094 3.542162 0.000000 6.545394 6.232950 3.545555 2.777315 2.203372 0.000000 4.724372 6.623300 2.254375 2.254244 2.752790 2.746863 0.000000 5.256212 8.258996 4.964900 5.669781 5.300595 5.962810 3.576946 0.000000 5.287212 8.898045 5.921045 6.601970 6.597251 7.209894 4.688952 1.360775 0.000000 6.949175 10.378634 5.394572 6.769814 5.967232 7.236506 4.864158 2.193260 2.261606 0.000000 3.115323 6.087641 4.298398 4.016747 4.984429 4.731981 2.405730 2.478045 3.144179 4.414884 0.000000 4.506517 6.840470 4.843373 5.013131 4.890988 5.052422 2.926552 1.458034 2.465057 3.610765 1.540470 0.000000 3.637730 6.749034 2.847559 2.831989 4.136070 4.116184 1.462248 3.012752 3.798322 4.374427 1.527364 2.547836 0.000000 2.760398 4.570108 4.985375 4.027870 5.346356 4.450130 2.914881 3.823159 4.483774 5.875017 1.518097 2.540806 2.505152 0.000000 1.768506 4.008829 5.750624 4.439997 6.459517 5.306567 3.951978 4.941222 5.347082 6.925638 2.553058 3.791920 3.329752 1.401224 0.000000 4.034167 4.019103 5.335712 4.298358 4.975010 3.825013 3.144179 4.394490 5.283469 6.470601 2.547261 2.957370 3.356961 1.400796 2.382862 0.000000 5.442267 7.108625 1.379072 1.378553 2.366068 2.363561 1.331698 4.767972 5.843607 5.725952 3.626204 4.249787 2.393178 3.972393 4.777741 4.122802 0.000000 2.695082 2.720336 6.692157 5.063746 7.153262 5.637426 4.912967 6.201841 6.653148 8.245710 3.845830 4.939018 4.554238 2.452025 1.391744 2.781490 5.582572 0.000000 4.538736 2.731144 6.330313 4.934556 5.820399 4.241916 4.275103 5.765505 6.598818 7.858706 3.837871 4.316965 4.570922 2.445746 2.771452 1.391078 5.020430 2.422629 0.000000 6.301336 9.241998 4.603945 5.796358 4.858817 6.002530 3.729706 1.342765 2.208356 1.327773 3.451674 2.520895 3.453957 4.825988 6.000877 5.271011 4.696244 7.258443 6.654830 0.000000 3.990707 1.763017 6.931037 5.272589 6.852679 5.147870 5.024596 6.525557 7.172817 8.632476 4.324675 5.126078 5.043752 2.807109 2.385615 2.391270 5.669195 1.388406 1.388680 7.515600 0.000000 6.699633 7.329305 2.364014 2.357095 1.365223 1.365590 2.366115 5.646060 6.872062 6.563631 4.719803 5.036655 3.744151 4.843808 5.746839 4.547666 1.538817 6.328756 5.241045 5.442271 6.086336 0.000000 6.344153 10.122934 6.087085 7.153028 6.866102 7.825007 5.284017 2.093836 1.321982 1.361487 4.190114 3.498123 4.476374 5.629456 6.516641 6.401487 6.285252 7.855833 7.756788 2.098405 8.380100 7.287596 0.000000 2.624912 6.532709 4.924304 4.696700 5.959538 5.760610 3.325754 2.634462 2.793378 4.411863 1.091584 2.129760 2.101712 2.136767 2.674137 3.389111 4.443465 4.050398 4.558732 3.726287 4.799742 5.675383 3.885412 0.000000 5.239997 6.841399 4.556790 4.798346 4.050089 4.316420 2.600466 2.051438 3.307050 3.901056 2.193582 1.088240 2.802229 2.885111 4.268123 2.831820 3.864277 5.263864 4.160427 2.625368 5.195417 4.352048 4.127370 3.053148 0.000000 4.643564 6.639717 5.903385 5.888979 5.782395 5.759479 3.888841 2.076426 2.680876 4.217745 2.169482 1.089486 3.485453 2.731410 3.853053 3.021038 5.220312 4.871022 4.228732 3.273027 5.000937 5.926154 3.866194 2.503117 1.767854 0.000000 4.301814 7.824565 2.749580 3.450730 4.330662 4.801302 2.078945 2.688467 3.355428 3.549301 2.181374 2.793069 1.090476 3.465194 4.278114 4.327055 2.813766 5.566120 5.601427 2.836326 6.105603 4.168173 3.750951 2.448329 3.107587 3.801663 0.000000 3.109863 6.533367 2.983812 2.436599 4.705032 4.366235 2.093639 3.994032 4.591215 5.270194 2.167304 3.494351 1.089391 2.715617 3.085037 3.707883 2.557741 4.234727 4.711873 4.468386 4.910005 4.024676 5.271185 2.456690 3.810597 4.314861 1.780457 0.000000 4.909336 4.856508 5.134662 4.455532 4.315160 3.468139 2.928274 4.034201 5.103250 6.017158 2.752673 2.645187 3.447919 2.152527 3.372768 1.081774 3.959654 3.862953 2.125424 4.745318 3.362225 4.155085 6.119682 3.734290 2.156427 2.791567 4.279084 4.051082 0.000000 2.810914 2.865404 7.431696 5.705244 8.097736 6.526997 5.814666 7.073933 7.399057 9.069343 4.707456 5.884422 5.343043 3.427420 2.154873 3.862758 6.387169 1.081289 3.404596 8.153891 2.155641 7.191515 8.595627 4.738565 6.286233 5.793530 6.313364 4.866171 4.944219 0.000000 5.620704 2.879318 6.847797 5.501351 5.907584 4.258110 4.840519 6.389433 7.316413 8.441643 4.699207 4.944269 5.371053 3.421968 3.853545 2.152496 5.498502 3.403660 1.082112 7.185933 2.153980 5.421316 8.438747 5.500759 4.592781 4.819773 6.371664 5.592931 2.447667 4.300293 0.000000 6.741541 9.200400 4.096902 5.422023 3.934328 5.305338 3.357416 2.128661 3.234707 2.155286 3.747853 2.840146 3.513028 4.974980 6.241106 5.197309 4.180724 7.415034 6.542921 1.078615 7.520875 4.686195 3.156294 4.275611 2.518587 3.690381 2.999223 4.554620 4.527809 8.365357 6.958854 0.000000 7.404047 7.935667 2.625576 2.616306 2.014980 2.015730 3.305573 6.627258 7.818073 7.381774 5.675161 6.084398 4.568919 5.770890 6.544288 5.507643 2.189689 7.048654 6.078402 6.339587 6.820321 1.089541 8.157867 6.576831 5.429270 6.994001 4.924970 4.679978 5.185820 7.831461 6.223343 5.560690 0.000000 6.884332 10.952070 6.953107 8.044642 7.892947 8.867567 6.278313 3.134042 2.100489 2.152809 5.074355 4.485756 5.366560 6.493227 7.258097 7.347770 7.238881 8.604276 8.679333 3.140369 9.219973 8.297899 1.078855 4.604295 5.178355 4.744552 4.599164 6.059501 7.127094 9.269660 9.397378 4.169913 9.136321 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461701 0.1521413 0.1148765 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= 603 603 603 603 603 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 2333.0273462233 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 -0.0404230171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2335.2388423076 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 -0.0407175308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2332.5867187141 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 -0.0405450254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2333.1283938114 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 -0.0405656497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2333.4766531828 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 -0.0405743202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2333.3794918306 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 -0.0405665945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2333.3861473102 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 -0.0405690912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.15D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.11D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24044348797 -2061.40341318071 -0.162969692737 -2061.64960250767 -0.246189326958 -2061.66201595866 -0.012413450997 -2061.66986152976 -0.007845571101 -2061.67023118196 -0.000369652201 -2061.67027100257 -0.000039820600 -2061.67027295927 -0.000001956706 -2061.67027320391 -0.000000244642 -2061.67027324423 -0.000000040316 -2061.67027324580 -0.000000001573 -2061.67027324592 -0.000000000118 -2061.67027324605 -0.000000000130 -2061.67027324612 -0.000000000075 -2061.67027324617 -0.000000000045 -2061.67027325 15 2.056139302413e+03 -9.582324861141e+03 3.106401171059e+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. 6.48427055e-01 8.36566429e-01 -3.57174222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.003766151 -0.006384270 -0.013290825 -0.002608352 0.015353813 0.000364529 0.007920820 -0.011935932 -0.004851432 0.000026135 0.009952290 -0.010798302 0.000816755 -0.007591228 0.009134242 -0.005134451 0.009967174 0.004306643 0.001349791 0.002981668 0.010369496 0.004078887 0.009775385 0.005547433 -0.016960846 0.001352888 -0.007939602 0.007165752 -0.013853604 0.000598183 -0.002676191 -0.000727666 -0.001158016 -0.001074724 0.005851928 0.005013328 -0.006597524 -0.007208795 -0.011515920 -0.000330641 -0.001785161 0.001090893 0.001413144 0.003546396 0.005199434 0.000785446 -0.001186661 0.005223592 -0.004333767 -0.000549076 0.004035588 -0.002075805 0.002620358 -0.003938137 0.002011887 0.001719299 0.004397886 0.012567748 0.007386668 0.008395646 0.001320354 -0.007750450 -0.000386489 0.007895249 0.001381955 -0.005010599 -0.006355116 -0.015904143 -0.006115413 0.000613867 -0.000180969 0.000427840 0.001651754 0.000085712 -0.001159781 -0.001329573 0.000000246 -0.000401234 0.001593278 0.000109953 0.002246629 0.002331658 0.002374943 0.001554830 0.000769630 -0.000833510 0.000228888 -0.000158791 0.000337894 -0.000456616 0.000015903 0.001027212 0.000699981 -0.000232343 0.001160841 -0.000369123 -0.000251977 -0.000575703 -0.001174657 -0.000441805 -0.000519456 -0.000268917 0.016960846 0.005708020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67483884287 -2061.67484336616 -0.000004523281 -2061.67484336144 0.000000004715 -2061.67484341828 -0.000000056842 -2061.67484342029 -0.000000002009 -2061.67484342114 -0.000000000853 -2061.67484342112 0.000000000023 -2061.67484342112 0.000000000005 -2061.67484342108 0.000000000040 -2061.67484342 9 2.055412606910e+03 -9.532254699807e+03 3.081811913115e+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) PT60253.800S Tue Aug 24 22:00:05 2021 5.65024170e-01 7.66002020e-01 -4.05006993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6748434 3.121E-9 2.574E-5 7.5475553,-16.7599698,9.2124145,3.1745811,-1.053895,4.2692204 C01 [X(C13H11Cl2F4N3O1)] 0.4516727 0.8137086 0.4515664 0.000006667 0.000008523 0.000017493 0.000001939 -0.000030670 -0.000013764 0.000022920 -0.000026815 -0.000007287 0.000006236 0.000050511 -0.000054546 0.000001057 -0.000002080 0.000004759 -0.000002285 0.000011459 -0.000002703 0.000023848 0.000003591 -0.000024276 -0.000055076 0.000028131 -0.000040881 -0.000033389 0.000068628 -0.000001815 0.000035964 -0.000045641 0.000013592 -0.000022752 -0.000005958 -0.000013963 -0.000007686 0.000019782 0.000025425 0.000037281 0.000000836 0.000008776 0.000005107 0.000020473 0.000030735 -0.000011746 -0.000010910 -0.000052569 -0.000006454 0.000013634 -0.000011550 -0.000060937 -0.000036886 0.000086375 0.000016564 -0.000017952 0.000030906 0.000002793 -0.000033085 -0.000008913 0.000068635 0.000005619 0.000064359 -0.000016488 0.000041518 -0.000028298 0.000010058 0.000008153 -0.000008683 -0.000011246 -0.000077581 -0.000009467 0.000005925 -0.000004846 0.000008749 0.000004842 -0.000002761 -0.000010890 0.000004075 -0.000001901 0.000001978 -0.000008183 -0.000005233 0.000007950 -0.000002804 -0.000002620 0.000004096 -0.000002938 0.000003471 -0.000006255 -0.000002735 -0.000004626 -0.000016071 -0.000003237 0.000008082 -0.000008608 -0.000004893 0.000007762 -0.000002293 -0.000007524 0.000001832 0.000005437 0.000006462 0.000007560 0.000012202 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-DEPAZ11 PAULAPLA Optimization tetraconazole CONF93 water 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 CONF93 water 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/water/CONF93/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 1.7685 1.763 1.3791 1.3786 1.3652 1.3656 1.4622 1.3317 1.3608 1.458 1.3428 1.322 1.3278 1.3615 1.5405 1.5274 1.5181 1.0916 1.0882 1.0895 1.0905 1.0894 1.4012 1.4008 1.3917 1.3911 1.0818 1.5388 1.3884 1.0813 1.3887 1.0821 1.0786 1.0895 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 117.7892 121.9346 109.5373 128.2856 102.5993 102.5672 112.2996 112.343 106.7863 110.6885 105.5302 108.8279 111.4373 106.4432 108.3218 111.9725 109.9743 108.5422 107.1419 108.1743 109.4027 111.7879 110.724 109.5261 121.9297 121.4914 116.5123 120.6789 116.5318 122.7865 122.3322 119.6853 117.9815 104.8483 112.5227 108.1024 112.546 107.6662 110.8258 118.2052 120.7162 121.0782 118.688 120.4818 120.8296 110.425 122.6972 126.8769 118.8785 119.6523 121.4691 107.5797 108.9792 109.8305 108.7887 109.8662 111.6971 114.8643 121.738 123.3969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -159.1475 80.1834 -39.0647 -60.0033 58.1955 178.824 175.5479 0.7674 -72.135 165.5214 48.97 101.5945 -20.7492 -137.3006 -0.8589 179.4614 -175.2144 5.1059 -0.4508 179.2366 0.5384 -179.7985 -0.0389 -179.7204 -62.0107 57.0898 177.8539 172.4401 -68.4594 52.3047 53.2023 172.3028 -66.9331 -61.7489 56.5982 179.0158 64.6982 -176.9548 -54.5371 -177.7218 -59.3747 63.0429 -146.9813 36.0906 86.5959 -90.3323 -28.9444 154.1274 1.3574 -178.0079 178.4303 -0.935 177.9979 -1.6443 0.9112 -178.731 -178.9571 0.8565 0.4328 -179.7536 -0.3925 179.895 179.2555 -0.4569 -65.0829 177.8922 56.4467 -177.8547 65.1204 -56.3252 58.6631 -58.3618 -179.8073 -179.9843 0.14 0.2028 -179.6729 179.9664 -0.1589 -0.3222 179.5526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00043 0.00194 0.00298 0.00304 0.00422 0.00512 0.00631 0.00846 0.01398 0.01678 0.01739 0.02037 0.02190 0.02415 0.02472 0.02708 0.02899 0.03066 0.03689 0.04189 0.04272 0.04632 0.04768 0.05029 0.05592 0.05799 0.05822 0.06595 0.07008 0.07284 0.08385 0.09079 0.10100 0.10360 0.11195 0.11429 0.11986 0.11999 0.12493 0.12735 0.13334 0.14889 0.14941 0.15335 0.16626 0.17307 0.18072 0.18326 0.19391 0.19701 0.19884 0.20516 0.21262 0.21740 0.22230 0.22452 0.23499 0.24204 0.24861 0.25126 0.25306 0.25373 0.26360 0.27091 0.28727 0.30297 0.31212 0.32369 0.32926 0.33463 0.33718 0.33985 0.34286 0.34626 0.34850 0.35046 0.35516 0.35701 0.36272 0.36522 0.37038 0.37095 0.37456 0.37485 0.38414 0.40130 0.41619 0.42445 0.42889 0.44574 0.46460 0.48452 0.48993 0.50571 0.52131 0.54729 Angle between quadratic step and forces= 76.33 degrees. 1 2 0.00061412 0.00000023 0.00000014 0.00000001 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 3.34199 3.33162 2.60607 2.60509 2.57990 2.58059 2.76325 2.51654 2.57149 2.75528 2.53746 2.49818 2.50913 2.57284 2.91107 2.88630 2.86879 2.06279 2.05647 2.05883 2.06070 2.05865 2.64793 2.64712 2.63001 2.62876 2.04426 2.90794 2.62371 2.04334 2.62422 2.04490 2.03829 2.05893 2.03874 2.05581 2.12816 1.91179 2.23901 1.79070 1.79014 1.96000 1.96076 1.86377 1.93188 1.84185 1.89940 1.94495 1.85778 1.89057 1.95429 1.91941 1.89442 1.86998 1.88800 1.90944 1.95107 1.93250 1.91159 2.12808 2.12043 2.03352 2.10624 2.03386 2.14303 2.13510 2.08890 2.05917 1.82995 1.96389 1.88674 1.96430 1.87913 1.93428 2.06307 2.10690 2.11321 2.07150 2.10280 2.10887 1.92728 2.14147 2.21442 2.07482 2.08833 2.12004 1.87762 1.90205 1.91690 1.89872 1.91753 1.94948 2.00476 2.12473 2.15368 -2.77765 1.39947 -0.68181 -1.04725 1.01570 3.12107 3.06389 0.01339 -1.25899 2.88889 0.85469 1.77316 -0.36214 -2.39635 -0.01499 3.13219 -3.05807 0.08911 -0.00787 3.12827 0.00940 -3.13808 -0.00068 -3.13671 -1.08229 0.99640 3.10414 3.00965 -1.19484 0.91289 0.92856 3.00725 -1.16820 -1.07772 0.98782 3.12442 1.12920 -3.08844 -0.95185 -3.10183 -1.03628 1.10031 -2.56531 0.62990 1.51138 -1.57660 -0.50518 2.69003 0.02369 -3.10682 3.11420 -0.01632 3.10665 -0.02870 0.01590 -3.11944 -3.12339 0.01495 0.00755 -3.13729 -0.00685 3.13976 3.12860 -0.00797 -1.13591 3.10481 0.98518 -3.10415 1.13656 -0.98306 1.02386 -1.01861 -3.13823 -3.14132 0.00244 0.00354 -3.13588 3.14101 -0.00277 -0.00562 3.13378 -0.00003 -0.00003 0.00004 0.00008 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00007 0.00008 0.00005 0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00003 0.00004 0.00003 -0.00006 -0.00004 -0.00004 0.00008 0.00004 0.00004 -0.00008 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00011 0.00001 0.00001 -0.00003 -0.00009 0.00036 -0.00007 0.00074 0.00096 0.00088 0.00127 0.00149 0.00141 0.00009 -0.00014 -0.00039 -0.00062 0.00002 0.00007 -0.00008 0.00017 0.00003 -0.00001 0.00006 -0.00018 -0.00005 0.00010 -0.00015 -0.00002 0.00001 -0.00024 -0.00011 -0.00030 -0.00031 -0.00030 -0.00028 -0.00030 -0.00028 -0.00023 -0.00025 -0.00023 -0.00072 -0.00066 -0.00060 -0.00054 -0.00065 -0.00059 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00013 -0.00015 -0.00015 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00016 -0.00017 0.00011 0.00031 0.00002 0.00001 -0.00005 -0.00018 -0.00004 0.00006 0.00014 0.00016 0.00008 0.00009 0.00000 0.00009 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00009 0.00014 0.00005 -0.00015 -0.00000 0.00001 -0.00015 0.00009 -0.00000 0.00001 0.00002 0.00003 -0.00009 -0.00010 0.00007 -0.00008 0.00012 0.00008 -0.00000 0.00003 -0.00000 -0.00011 0.00000 0.00007 -0.00009 0.00007 0.00002 0.00004 0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00002 0.00002 -0.00012 0.00012 0.00010 -0.00007 -0.00003 0.00004 0.00003 -0.00006 -0.00004 -0.00004 0.00008 0.00004 0.00004 -0.00008 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00011 0.00001 0.00001 -0.00003 -0.00009 0.00036 -0.00007 0.00074 0.00096 0.00088 0.00127 0.00149 0.00141 0.00009 -0.00014 -0.00039 -0.00062 0.00002 0.00007 -0.00008 0.00017 0.00003 -0.00001 0.00006 -0.00018 -0.00005 0.00010 -0.00015 -0.00002 0.00001 -0.00024 -0.00011 -0.00030 -0.00031 -0.00030 -0.00028 -0.00030 -0.00028 -0.00023 -0.00025 -0.00023 -0.00072 -0.00066 -0.00060 -0.00054 -0.00065 -0.00059 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00013 -0.00015 -0.00015 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 3.34183 3.33145 2.60618 2.60540 2.57992 2.58060 2.76320 2.51637 2.57145 2.75534 2.53760 2.49835 2.50921 2.57293 2.91107 2.88638 2.86882 2.06277 2.05646 2.05882 2.06070 2.05863 2.64798 2.64708 2.62999 2.62871 2.04425 2.90793 2.62368 2.04337 2.62426 2.04491 2.03827 2.05891 2.03871 2.05590 2.12830 1.91184 2.23886 1.79070 1.79015 1.95985 1.96085 1.86377 1.93189 1.84187 1.89944 1.94486 1.85768 1.89065 1.95421 1.91953 1.89450 1.86998 1.88803 1.90944 1.95096 1.93250 1.91166 2.12798 2.12049 2.03354 2.10629 2.03390 2.14295 2.13510 2.08889 2.05918 1.82987 1.96396 1.88672 1.96431 1.87901 1.93439 2.06317 2.10682 2.11319 2.07153 2.10283 2.10881 1.92724 2.14143 2.21450 2.07486 2.08837 2.11995 1.87764 1.90203 1.91690 1.89873 1.91752 1.94949 2.00474 2.12472 2.15371 -2.77765 1.39958 -0.68180 -1.04724 1.01568 3.12098 3.06425 0.01333 -1.25825 2.88985 0.85557 1.77443 -0.36065 -2.39493 -0.01490 3.13205 -3.05846 0.08849 -0.00785 3.12834 0.00932 -3.13791 -0.00065 -3.13673 -1.08223 0.99622 3.10408 3.00974 -1.19499 0.91287 0.92856 3.00701 -1.16831 -1.07802 0.98751 3.12412 1.12891 -3.08874 -0.95214 -3.10206 -1.03653 1.10008 -2.56602 0.62924 1.51078 -1.57714 -0.50582 2.68944 0.02371 -3.10683 3.11416 -0.01638 3.10664 -0.02871 0.01595 -3.11941 -3.12339 0.01496 0.00758 -3.13726 -0.00686 3.13976 3.12860 -0.00797 -1.13604 3.10466 0.98503 -3.10413 1.13657 -0.98305 1.02388 -1.01861 -3.13824 -3.14130 0.00246 0.00355 -3.13588 3.14098 -0.00280 -0.00566 3.13375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.002673 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.426578e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2333.3861473102 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 -0.0405690912 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.399646 0.000000 6.084520 8.409624 0.000000 4.984380 6.571114 2.185546 0.000000 7.433922 8.164298 2.788094 3.542162 0.000000 6.545394 6.232950 3.545555 2.777315 2.203372 0.000000 4.724372 6.623300 2.254375 2.254244 2.752790 2.746863 0.000000 5.256212 8.258996 4.964900 5.669781 5.300595 5.962810 3.576946 0.000000 5.287212 8.898045 5.921045 6.601970 6.597251 7.209894 4.688952 1.360775 0.000000 6.949175 10.378634 5.394572 6.769814 5.967232 7.236506 4.864158 2.193260 2.261606 0.000000 3.115323 6.087641 4.298398 4.016747 4.984429 4.731981 2.405730 2.478045 3.144179 4.414884 0.000000 4.506517 6.840470 4.843373 5.013131 4.890988 5.052422 2.926552 1.458034 2.465057 3.610765 1.540470 0.000000 3.637730 6.749034 2.847559 2.831989 4.136070 4.116184 1.462248 3.012752 3.798322 4.374427 1.527364 2.547836 0.000000 2.760398 4.570108 4.985375 4.027870 5.346356 4.450130 2.914881 3.823159 4.483774 5.875017 1.518097 2.540806 2.505152 0.000000 1.768506 4.008829 5.750624 4.439997 6.459517 5.306567 3.951978 4.941222 5.347082 6.925638 2.553058 3.791920 3.329752 1.401224 0.000000 4.034167 4.019103 5.335712 4.298358 4.975010 3.825013 3.144179 4.394490 5.283469 6.470601 2.547261 2.957370 3.356961 1.400796 2.382862 0.000000 5.442267 7.108625 1.379072 1.378553 2.366068 2.363561 1.331698 4.767972 5.843607 5.725952 3.626204 4.249787 2.393178 3.972393 4.777741 4.122802 0.000000 2.695082 2.720336 6.692157 5.063746 7.153262 5.637426 4.912967 6.201841 6.653148 8.245710 3.845830 4.939018 4.554238 2.452025 1.391744 2.781490 5.582572 0.000000 4.538736 2.731144 6.330313 4.934556 5.820399 4.241916 4.275103 5.765505 6.598818 7.858706 3.837871 4.316965 4.570922 2.445746 2.771452 1.391078 5.020430 2.422629 0.000000 6.301336 9.241998 4.603945 5.796358 4.858817 6.002530 3.729706 1.342765 2.208356 1.327773 3.451674 2.520895 3.453957 4.825988 6.000877 5.271011 4.696244 7.258443 6.654830 0.000000 3.990707 1.763017 6.931037 5.272589 6.852679 5.147870 5.024596 6.525557 7.172817 8.632476 4.324675 5.126078 5.043752 2.807109 2.385615 2.391270 5.669195 1.388406 1.388680 7.515600 0.000000 6.699633 7.329305 2.364014 2.357095 1.365223 1.365590 2.366115 5.646060 6.872062 6.563631 4.719803 5.036655 3.744151 4.843808 5.746839 4.547666 1.538817 6.328756 5.241045 5.442271 6.086336 0.000000 6.344153 10.122934 6.087085 7.153028 6.866102 7.825007 5.284017 2.093836 1.321982 1.361487 4.190114 3.498123 4.476374 5.629456 6.516641 6.401487 6.285252 7.855833 7.756788 2.098405 8.380100 7.287596 0.000000 2.624912 6.532709 4.924304 4.696700 5.959538 5.760610 3.325754 2.634462 2.793378 4.411863 1.091584 2.129760 2.101712 2.136767 2.674137 3.389111 4.443465 4.050398 4.558732 3.726287 4.799742 5.675383 3.885412 0.000000 5.239997 6.841399 4.556790 4.798346 4.050089 4.316420 2.600466 2.051438 3.307050 3.901056 2.193582 1.088240 2.802229 2.885111 4.268123 2.831820 3.864277 5.263864 4.160427 2.625368 5.195417 4.352048 4.127370 3.053148 0.000000 4.643564 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7.431696 5.705244 8.097736 6.526997 5.814666 7.073933 7.399057 9.069343 4.707456 5.884422 5.343043 3.427420 2.154873 3.862758 6.387169 1.081289 3.404596 8.153891 2.155641 7.191515 8.595627 4.738565 6.286233 5.793530 6.313364 4.866171 4.944219 0.000000 5.620704 2.879318 6.847797 5.501351 5.907584 4.258110 4.840519 6.389433 7.316413 8.441643 4.699207 4.944269 5.371053 3.421968 3.853545 2.152496 5.498502 3.403660 1.082112 7.185933 2.153980 5.421316 8.438747 5.500759 4.592781 4.819773 6.371664 5.592931 2.447667 4.300293 0.000000 6.741541 9.200400 4.096902 5.422023 3.934328 5.305338 3.357416 2.128661 3.234707 2.155286 3.747853 2.840146 3.513028 4.974980 6.241106 5.197309 4.180724 7.415034 6.542921 1.078615 7.520875 4.686195 3.156294 4.275611 2.518587 3.690381 2.999223 4.554620 4.527809 8.365357 6.958854 0.000000 7.404047 7.935667 2.625576 2.616306 2.014980 2.015730 3.305573 6.627258 7.818073 7.381774 5.675161 6.084398 4.568919 5.770890 6.544288 5.507643 2.189689 7.048654 6.078402 6.339587 6.820321 1.089541 8.157867 6.576831 5.429270 6.994001 4.924970 4.679978 5.185820 7.831461 6.223343 5.560690 0.000000 6.884332 10.952070 6.953107 8.044642 7.892947 8.867567 6.278313 3.134042 2.100489 2.152809 5.074355 4.485756 5.366560 6.493227 7.258097 7.347770 7.238881 8.604276 8.679333 3.140369 9.219973 8.297899 1.078855 4.604295 5.178355 4.744552 4.599164 6.059501 7.127094 9.269660 9.397378 4.169913 9.136321 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461701 0.1521413 0.1148765 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= 1.15D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.11D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67484342126 -2061.67484342109 0.000000000177 -2061.67484342 2 2.055412607177e+03 -9.532254702888e+03 3.081811915930e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10539 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= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.31D+02 6.31D+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= 4.90D+01 1.00D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 4.45D-01 4.58D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.76D-03 3.10D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 8.96D-06 2.69D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.89D-08 1.08D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.86D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.26D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.183 12.706 245.814 -14.326 -42.849 247.846 352.186 9.820 261.940 -14.414 -50.674 271.201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77618.100S Tue Aug 24 22:54:11 2021 5.65024117e-01 7.66001966e-01 -4.05006999e-01 3.35182953e+02 1.27064781e+01 2.45813999e+02 -1.43256425e+01 -4.28490666e+01 2.47846302e+02 -8.6182 -5.1918 -0.0010 -0.0008 0.0018 6.2598 8.5220 13.2806 23.9363 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 -6.6674 12.6610 23.5941 26.5650 51.6417 55.9862 66.9297 80.0020 97.0622 128.0229 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-0.0410486 0.16066 229.7354902|-17.5772953|338.051012|34.067297|15.1454906|261.0567513 0.000006668 0.000008525 0.000017494 0.000001939 -0.000030673 -0.000013765 0.000022919 -0.000026812 -0.000007286 0.000006236 0.000050513 -0.000054547 0.000001058 -0.000002083 0.000004761 -0.000002284 0.000011458 -0.000002703 0.000023847 0.000003593 -0.000024276 -0.000055073 0.000028133 -0.000040880 -0.000033388 0.000068628 -0.000001813 0.000035962 -0.000045641 0.000013590 -0.000022754 -0.000005957 -0.000013960 -0.000007686 0.000019779 0.000025425 0.000037287 0.000000837 0.000008776 0.000005108 0.000020470 0.000030742 -0.000011747 -0.000010920 -0.000052574 -0.000006454 0.000013630 -0.000011554 -0.000060937 -0.000036895 0.000086376 0.000016562 -0.000017953 0.000030898 0.000002795 -0.000033086 -0.000008909 0.000068632 0.000005623 0.000064359 -0.000016489 0.000041534 -0.000028293 0.000010054 0.000008159 -0.000008685 -0.000011247 -0.000077586 -0.000009468 0.000005925 -0.000004846 0.000008748 0.000004843 -0.000002761 -0.000010890 0.000004074 -0.000001901 0.000001977 -0.000008184 -0.000005233 0.000007950 -0.000002804 -0.000002619 0.000004094 -0.000002938 0.000003471 -0.000006254 -0.000002737 -0.000004624 -0.000016074 -0.000003237 0.000008083 -0.000008607 -0.000004893 0.000007762 -0.000002293 -0.000007522 0.000001832 0.000005437 0.000006462 0.000007562 0.000012203 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 scrf=(smd,Solvent=Water) 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/water/CONF93/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF93 water 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 2333.3861473102 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 -0.0405690912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399646 0.000000 6.084520 8.409624 0.000000 4.984380 6.571114 2.185546 0.000000 7.433922 8.164298 2.788094 3.542162 0.000000 6.545394 6.232950 3.545555 2.777315 2.203372 0.000000 4.724372 6.623300 2.254375 2.254244 2.752790 2.746863 0.000000 5.256212 8.258996 4.964900 5.669781 5.300595 5.962810 3.576946 0.000000 5.287212 8.898045 5.921045 6.601970 6.597251 7.209894 4.688952 1.360775 0.000000 6.949175 10.378634 5.394572 6.769814 5.967232 7.236506 4.864158 2.193260 2.261606 0.000000 3.115323 6.087641 4.298398 4.016747 4.984429 4.731981 2.405730 2.478045 3.144179 4.414884 0.000000 4.506517 6.840470 4.843373 5.013131 4.890988 5.052422 2.926552 1.458034 2.465057 3.610765 1.540470 0.000000 3.637730 6.749034 2.847559 2.831989 4.136070 4.116184 1.462248 3.012752 3.798322 4.374427 1.527364 2.547836 0.000000 2.760398 4.570108 4.985375 4.027870 5.346356 4.450130 2.914881 3.823159 4.483774 5.875017 1.518097 2.540806 2.505152 0.000000 1.768506 4.008829 5.750624 4.439997 6.459517 5.306567 3.951978 4.941222 5.347082 6.925638 2.553058 3.791920 3.329752 1.401224 0.000000 4.034167 4.019103 5.335712 4.298358 4.975010 3.825013 3.144179 4.394490 5.283469 6.470601 2.547261 2.957370 3.356961 1.400796 2.382862 0.000000 5.442267 7.108625 1.379072 1.378553 2.366068 2.363561 1.331698 4.767972 5.843607 5.725952 3.626204 4.249787 2.393178 3.972393 4.777741 4.122802 0.000000 2.695082 2.720336 6.692157 5.063746 7.153262 5.637426 4.912967 6.201841 6.653148 8.245710 3.845830 4.939018 4.554238 2.452025 1.391744 2.781490 5.582572 0.000000 4.538736 2.731144 6.330313 4.934556 5.820399 4.241916 4.275103 5.765505 6.598818 7.858706 3.837871 4.316965 4.570922 2.445746 2.771452 1.391078 5.020430 2.422629 0.000000 6.301336 9.241998 4.603945 5.796358 4.858817 6.002530 3.729706 1.342765 2.208356 1.327773 3.451674 2.520895 3.453957 4.825988 6.000877 5.271011 4.696244 7.258443 6.654830 0.000000 3.990707 1.763017 6.931037 5.272589 6.852679 5.147870 5.024596 6.525557 7.172817 8.632476 4.324675 5.126078 5.043752 2.807109 2.385615 2.391270 5.669195 1.388406 1.388680 7.515600 0.000000 6.699633 7.329305 2.364014 2.357095 1.365223 1.365590 2.366115 5.646060 6.872062 6.563631 4.719803 5.036655 3.744151 4.843808 5.746839 4.547666 1.538817 6.328756 5.241045 5.442271 6.086336 0.000000 6.344153 10.122934 6.087085 7.153028 6.866102 7.825007 5.284017 2.093836 1.321982 1.361487 4.190114 3.498123 4.476374 5.629456 6.516641 6.401487 6.285252 7.855833 7.756788 2.098405 8.380100 7.287596 0.000000 2.624912 6.532709 4.924304 4.696700 5.959538 5.760610 3.325754 2.634462 2.793378 4.411863 1.091584 2.129760 2.101712 2.136767 2.674137 3.389111 4.443465 4.050398 4.558732 3.726287 4.799742 5.675383 3.885412 0.000000 5.239997 6.841399 4.556790 4.798346 4.050089 4.316420 2.600466 2.051438 3.307050 3.901056 2.193582 1.088240 2.802229 2.885111 4.268123 2.831820 3.864277 5.263864 4.160427 2.625368 5.195417 4.352048 4.127370 3.053148 0.000000 4.643564 6.639717 5.903385 5.888979 5.782395 5.759479 3.888841 2.076426 2.680876 4.217745 2.169482 1.089486 3.485453 2.731410 3.853053 3.021038 5.220312 4.871022 4.228732 3.273027 5.000937 5.926154 3.866194 2.503117 1.767854 0.000000 4.301814 7.824565 2.749580 3.450730 4.330662 4.801302 2.078945 2.688467 3.355428 3.549301 2.181374 2.793069 1.090476 3.465194 4.278114 4.327055 2.813766 5.566120 5.601427 2.836326 6.105603 4.168173 3.750951 2.448329 3.107587 3.801663 0.000000 3.109863 6.533367 2.983812 2.436599 4.705032 4.366235 2.093639 3.994032 4.591215 5.270194 2.167304 3.494351 1.089391 2.715617 3.085037 3.707883 2.557741 4.234727 4.711873 4.468386 4.910005 4.024676 5.271185 2.456690 3.810597 4.314861 1.780457 0.000000 4.909336 4.856508 5.134662 4.455532 4.315160 3.468139 2.928274 4.034201 5.103250 6.017158 2.752673 2.645187 3.447919 2.152527 3.372768 1.081774 3.959654 3.862953 2.125424 4.745318 3.362225 4.155085 6.119682 3.734290 2.156427 2.791567 4.279084 4.051082 0.000000 2.810914 2.865404 7.431696 5.705244 8.097736 6.526997 5.814666 7.073933 7.399057 9.069343 4.707456 5.884422 5.343043 3.427420 2.154873 3.862758 6.387169 1.081289 3.404596 8.153891 2.155641 7.191515 8.595627 4.738565 6.286233 5.793530 6.313364 4.866171 4.944219 0.000000 5.620704 2.879318 6.847797 5.501351 5.907584 4.258110 4.840519 6.389433 7.316413 8.441643 4.699207 4.944269 5.371053 3.421968 3.853545 2.152496 5.498502 3.403660 1.082112 7.185933 2.153980 5.421316 8.438747 5.500759 4.592781 4.819773 6.371664 5.592931 2.447667 4.300293 0.000000 6.741541 9.200400 4.096902 5.422023 3.934328 5.305338 3.357416 2.128661 3.234707 2.155286 3.747853 2.840146 3.513028 4.974980 6.241106 5.197309 4.180724 7.415034 6.542921 1.078615 7.520875 4.686195 3.156294 4.275611 2.518587 3.690381 2.999223 4.554620 4.527809 8.365357 6.958854 0.000000 7.404047 7.935667 2.625576 2.616306 2.014980 2.015730 3.305573 6.627258 7.818073 7.381774 5.675161 6.084398 4.568919 5.770890 6.544288 5.507643 2.189689 7.048654 6.078402 6.339587 6.820321 1.089541 8.157867 6.576831 5.429270 6.994001 4.924970 4.679978 5.185820 7.831461 6.223343 5.560690 0.000000 6.884332 10.952070 6.953107 8.044642 7.892947 8.867567 6.278313 3.134042 2.100489 2.152809 5.074355 4.485756 5.366560 6.493227 7.258097 7.347770 7.238881 8.604276 8.679333 3.140369 9.219973 8.297899 1.078855 4.604295 5.178355 4.744552 4.599164 6.059501 7.127094 9.269660 9.397378 4.169913 9.136321 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461701 0.1521413 0.1148765 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= 1.15D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.11D-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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67484342100 -2061.67484342 1 2.055412607092e+03 -9.532254702511e+03 3.081811915637e+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. PT953.100S Tue Aug 24 22:54:57 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6748434 RMSD=3.640e-09 Dipole=0.4516727,0.8137085,0.4515665 Quadrupole=7.547555,-16.7599699,9.2124149,3.174581,-1.0538948,4.2692209 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.0659081001 0.4434711673 -2.7547360744 0 -1.9099165299 5.1117115753 -0.0456082735 0 3.365086374 -1.4024305316 -0.7253679678 0 2.6986350054 0.5984196455 -1.2990006598 0 3.628816252 -0.5559552767 1.9179999391 0 2.9464445913 1.4552330512 1.331196792 0 1.4820773638 -0.5720050154 0.1948908219 0 -0.9813131117 -3.022062871 1.0454607699 0 -1.9356236665 -3.7734717178 0.4319590884 0 -0.1810135796 -5.0640928082 1.0406479321 0 -0.8698772987 -0.8843652864 -0.202952581 0 -1.0943769194 -1.5726880626 1.1567755166 0 0.5297917771 -1.1404600772 -0.7580937576 0 -1.1622863292 0.6044122288 -0.1513987144 0 -1.6860776144 1.2953255344 -1.2521763513 0 -0.8616748524 1.3703434895 0.9822727522 0 2.7070138041 -0.2898463182 -0.2448088452 0 -1.9230688423 2.6666697113 -1.2380124642 0 -1.0844611068 2.7425069327 1.03357715 0 0.0546770933 -3.8045001239 1.3882935227 0 -1.6164166317 3.3737017635 -0.0831355234 0 3.5628609388 0.3245813 0.87678018 0 -1.4101793054 -4.9862113772 0.4603608191 0 -1.5554794368 -1.3537289579 -0.9109094249 0 -0.3591502571 -1.2622724475 1.8966061907 0 -2.0880716962 -1.334709979 1.5348175734 0 0.7388010099 -2.2065076262 -0.8529423576 0 0.6547768088 -0.6573396895 -1.7264666593 0 -0.435522197 0.8923841033 1.8541579131 0 -2.3321958736 3.165452195 -2.1057775673 0 -0.8425655568 3.3049033742 1.9258571111 0 0.9348077202 -3.4229955002 1.8814822182 0 4.5679535585 0.564257991 0.5311731883 0 -1.930724283 -5.839875411 0.0551226404 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 scrf=(smd,Solvent=Water) 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/water/CONF93/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF93 water 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 2333.3861473102 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 -0.0405690912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399646 0.000000 6.084520 8.409624 0.000000 4.984380 6.571114 2.185546 0.000000 7.433922 8.164298 2.788094 3.542162 0.000000 6.545394 6.232950 3.545555 2.777315 2.203372 0.000000 4.724372 6.623300 2.254375 2.254244 2.752790 2.746863 0.000000 5.256212 8.258996 4.964900 5.669781 5.300595 5.962810 3.576946 0.000000 5.287212 8.898045 5.921045 6.601970 6.597251 7.209894 4.688952 1.360775 0.000000 6.949175 10.378634 5.394572 6.769814 5.967232 7.236506 4.864158 2.193260 2.261606 0.000000 3.115323 6.087641 4.298398 4.016747 4.984429 4.731981 2.405730 2.478045 3.144179 4.414884 0.000000 4.506517 6.840470 4.843373 5.013131 4.890988 5.052422 2.926552 1.458034 2.465057 3.610765 1.540470 0.000000 3.637730 6.749034 2.847559 2.831989 4.136070 4.116184 1.462248 3.012752 3.798322 4.374427 1.527364 2.547836 0.000000 2.760398 4.570108 4.985375 4.027870 5.346356 4.450130 2.914881 3.823159 4.483774 5.875017 1.518097 2.540806 2.505152 0.000000 1.768506 4.008829 5.750624 4.439997 6.459517 5.306567 3.951978 4.941222 5.347082 6.925638 2.553058 3.791920 3.329752 1.401224 0.000000 4.034167 4.019103 5.335712 4.298358 4.975010 3.825013 3.144179 4.394490 5.283469 6.470601 2.547261 2.957370 3.356961 1.400796 2.382862 0.000000 5.442267 7.108625 1.379072 1.378553 2.366068 2.363561 1.331698 4.767972 5.843607 5.725952 3.626204 4.249787 2.393178 3.972393 4.777741 4.122802 0.000000 2.695082 2.720336 6.692157 5.063746 7.153262 5.637426 4.912967 6.201841 6.653148 8.245710 3.845830 4.939018 4.554238 2.452025 1.391744 2.781490 5.582572 0.000000 4.538736 2.731144 6.330313 4.934556 5.820399 4.241916 4.275103 5.765505 6.598818 7.858706 3.837871 4.316965 4.570922 2.445746 2.771452 1.391078 5.020430 2.422629 0.000000 6.301336 9.241998 4.603945 5.796358 4.858817 6.002530 3.729706 1.342765 2.208356 1.327773 3.451674 2.520895 3.453957 4.825988 6.000877 5.271011 4.696244 7.258443 6.654830 0.000000 3.990707 1.763017 6.931037 5.272589 6.852679 5.147870 5.024596 6.525557 7.172817 8.632476 4.324675 5.126078 5.043752 2.807109 2.385615 2.391270 5.669195 1.388406 1.388680 7.515600 0.000000 6.699633 7.329305 2.364014 2.357095 1.365223 1.365590 2.366115 5.646060 6.872062 6.563631 4.719803 5.036655 3.744151 4.843808 5.746839 4.547666 1.538817 6.328756 5.241045 5.442271 6.086336 0.000000 6.344153 10.122934 6.087085 7.153028 6.866102 7.825007 5.284017 2.093836 1.321982 1.361487 4.190114 3.498123 4.476374 5.629456 6.516641 6.401487 6.285252 7.855833 7.756788 2.098405 8.380100 7.287596 0.000000 2.624912 6.532709 4.924304 4.696700 5.959538 5.760610 3.325754 2.634462 2.793378 4.411863 1.091584 2.129760 2.101712 2.136767 2.674137 3.389111 4.443465 4.050398 4.558732 3.726287 4.799742 5.675383 3.885412 0.000000 5.239997 6.841399 4.556790 4.798346 4.050089 4.316420 2.600466 2.051438 3.307050 3.901056 2.193582 1.088240 2.802229 2.885111 4.268123 2.831820 3.864277 5.263864 4.160427 2.625368 5.195417 4.352048 4.127370 3.053148 0.000000 4.643564 6.639717 5.903385 5.888979 5.782395 5.759479 3.888841 2.076426 2.680876 4.217745 2.169482 1.089486 3.485453 2.731410 3.853053 3.021038 5.220312 4.871022 4.228732 3.273027 5.000937 5.926154 3.866194 2.503117 1.767854 0.000000 4.301814 7.824565 2.749580 3.450730 4.330662 4.801302 2.078945 2.688467 3.355428 3.549301 2.181374 2.793069 1.090476 3.465194 4.278114 4.327055 2.813766 5.566120 5.601427 2.836326 6.105603 4.168173 3.750951 2.448329 3.107587 3.801663 0.000000 3.109863 6.533367 2.983812 2.436599 4.705032 4.366235 2.093639 3.994032 4.591215 5.270194 2.167304 3.494351 1.089391 2.715617 3.085037 3.707883 2.557741 4.234727 4.711873 4.468386 4.910005 4.024676 5.271185 2.456690 3.810597 4.314861 1.780457 0.000000 4.909336 4.856508 5.134662 4.455532 4.315160 3.468139 2.928274 4.034201 5.103250 6.017158 2.752673 2.645187 3.447919 2.152527 3.372768 1.081774 3.959654 3.862953 2.125424 4.745318 3.362225 4.155085 6.119682 3.734290 2.156427 2.791567 4.279084 4.051082 0.000000 2.810914 2.865404 7.431696 5.705244 8.097736 6.526997 5.814666 7.073933 7.399057 9.069343 4.707456 5.884422 5.343043 3.427420 2.154873 3.862758 6.387169 1.081289 3.404596 8.153891 2.155641 7.191515 8.595627 4.738565 6.286233 5.793530 6.313364 4.866171 4.944219 0.000000 5.620704 2.879318 6.847797 5.501351 5.907584 4.258110 4.840519 6.389433 7.316413 8.441643 4.699207 4.944269 5.371053 3.421968 3.853545 2.152496 5.498502 3.403660 1.082112 7.185933 2.153980 5.421316 8.438747 5.500759 4.592781 4.819773 6.371664 5.592931 2.447667 4.300293 0.000000 6.741541 9.200400 4.096902 5.422023 3.934328 5.305338 3.357416 2.128661 3.234707 2.155286 3.747853 2.840146 3.513028 4.974980 6.241106 5.197309 4.180724 7.415034 6.542921 1.078615 7.520875 4.686195 3.156294 4.275611 2.518587 3.690381 2.999223 4.554620 4.527809 8.365357 6.958854 0.000000 7.404047 7.935667 2.625576 2.616306 2.014980 2.015730 3.305573 6.627258 7.818073 7.381774 5.675161 6.084398 4.568919 5.770890 6.544288 5.507643 2.189689 7.048654 6.078402 6.339587 6.820321 1.089541 8.157867 6.576831 5.429270 6.994001 4.924970 4.679978 5.185820 7.831461 6.223343 5.560690 0.000000 6.884332 10.952070 6.953107 8.044642 7.892947 8.867567 6.278313 3.134042 2.100489 2.152809 5.074355 4.485756 5.366560 6.493227 7.258097 7.347770 7.238881 8.604276 8.679333 3.140369 9.219973 8.297899 1.078855 4.604295 5.178355 4.744552 4.599164 6.059501 7.127094 9.269660 9.397378 4.169913 9.136321 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461701 0.1521413 0.1148765 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= 1.15D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.11D-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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67484342099 -2061.67484342 1 2.055412607092e+03 -9.532254702511e+03 3.081811915637e+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 5.0301 246.49 0.0072 0.000 93 96 -0.41014 94 95 0.57255 -2061.48999204 2 Singlet-A 5.5656 222.77 0.1304 0.000 93 95 0.33429 94 96 0.61698 3 Singlet-A 5.6810 218.24 0.0002 0.000 94 97 -0.18954 94 98 0.66439 4 Singlet-A 5.9962 206.77 0.0023 0.000 93 97 -0.18742 93 98 0.65807 5 Singlet-A 6.0871 203.68 0.2688 0.000 92 95 0.43503 92 96 0.32969 93 95 0.17355 93 96 -0.24039 94 95 -0.19291 94 97 -0.23399 6 Singlet-A 6.1110 202.89 0.0515 0.000 92 95 -0.17332 92 96 0.51419 93 95 0.21474 93 96 0.15685 94 95 0.13247 94 96 -0.10995 94 97 0.29807 7 Singlet-A 6.1277 202.33 0.0022 0.000 92 95 0.44501 92 96 -0.15705 94 97 0.49751 94 98 0.14078 8 Singlet-A 6.1788 200.66 0.3522 0.000 92 96 -0.31076 93 95 0.53209 94 96 -0.28870 9 Singlet-A 6.1920 200.23 0.5546 0.000 92 95 0.27902 93 96 0.47459 94 95 0.31661 94 97 -0.24480 10 Singlet-A 6.2872 197.20 0.0075 0.000 94 99 0.66695 94 101 -0.14474 PT38295.900S Tue Aug 24 23:21:46 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6748434 RMSD=4.160e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.0659081001 0.4434711673 -2.7547360744 0 -1.9099165299 5.1117115753 -0.0456082735 0 3.365086374 -1.4024305316 -0.7253679678 0 2.6986350054 0.5984196455 -1.2990006598 0 3.628816252 -0.5559552767 1.9179999391 0 2.9464445913 1.4552330512 1.331196792 0 1.4820773638 -0.5720050154 0.1948908219 0 -0.9813131117 -3.022062871 1.0454607699 0 -1.9356236665 -3.7734717178 0.4319590884 0 -0.1810135796 -5.0640928082 1.0406479321 0 -0.8698772987 -0.8843652864 -0.202952581 0 -1.0943769194 -1.5726880626 1.1567755166 0 0.5297917771 -1.1404600772 -0.7580937576 0 -1.1622863292 0.6044122288 -0.1513987144 0 -1.6860776144 1.2953255344 -1.2521763513 0 -0.8616748524 1.3703434895 0.9822727522 0 2.7070138041 -0.2898463182 -0.2448088452 0 -1.9230688423 2.6666697113 -1.2380124642 0 -1.0844611068 2.7425069327 1.03357715 0 0.0546770933 -3.8045001239 1.3882935227 0 -1.6164166317 3.3737017635 -0.0831355234 0 3.5628609388 0.3245813 0.87678018 0 -1.4101793054 -4.9862113772 0.4603608191 0 -1.5554794368 -1.3537289579 -0.9109094249 0 -0.3591502571 -1.2622724475 1.8966061907 0 -2.0880716962 -1.334709979 1.5348175734 0 0.7388010099 -2.2065076262 -0.8529423576 0 0.6547768088 -0.6573396895 -1.7264666593 0 -0.435522197 0.8923841033 1.8541579131 0 -2.3321958736 3.165452195 -2.1057775673 0 -0.8425655568 3.3049033742 1.9258571111 0 0.9348077202 -3.4229955002 1.8814822182 0 4.5679535585 0.564257991 0.5311731883 0 -1.930724283 -5.839875411 0.0551226404 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 scrf=(smd,Solvent=Water) 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/water/CONF93/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF93 water 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 2333.3861473102 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 -0.0405690912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399646 0.000000 6.084520 8.409624 0.000000 4.984380 6.571114 2.185546 0.000000 7.433922 8.164298 2.788094 3.542162 0.000000 6.545394 6.232950 3.545555 2.777315 2.203372 0.000000 4.724372 6.623300 2.254375 2.254244 2.752790 2.746863 0.000000 5.256212 8.258996 4.964900 5.669781 5.300595 5.962810 3.576946 0.000000 5.287212 8.898045 5.921045 6.601970 6.597251 7.209894 4.688952 1.360775 0.000000 6.949175 10.378634 5.394572 6.769814 5.967232 7.236506 4.864158 2.193260 2.261606 0.000000 3.115323 6.087641 4.298398 4.016747 4.984429 4.731981 2.405730 2.478045 3.144179 4.414884 0.000000 4.506517 6.840470 4.843373 5.013131 4.890988 5.052422 2.926552 1.458034 2.465057 3.610765 1.540470 0.000000 3.637730 6.749034 2.847559 2.831989 4.136070 4.116184 1.462248 3.012752 3.798322 4.374427 1.527364 2.547836 0.000000 2.760398 4.570108 4.985375 4.027870 5.346356 4.450130 2.914881 3.823159 4.483774 5.875017 1.518097 2.540806 2.505152 0.000000 1.768506 4.008829 5.750624 4.439997 6.459517 5.306567 3.951978 4.941222 5.347082 6.925638 2.553058 3.791920 3.329752 1.401224 0.000000 4.034167 4.019103 5.335712 4.298358 4.975010 3.825013 3.144179 4.394490 5.283469 6.470601 2.547261 2.957370 3.356961 1.400796 2.382862 0.000000 5.442267 7.108625 1.379072 1.378553 2.366068 2.363561 1.331698 4.767972 5.843607 5.725952 3.626204 4.249787 2.393178 3.972393 4.777741 4.122802 0.000000 2.695082 2.720336 6.692157 5.063746 7.153262 5.637426 4.912967 6.201841 6.653148 8.245710 3.845830 4.939018 4.554238 2.452025 1.391744 2.781490 5.582572 0.000000 4.538736 2.731144 6.330313 4.934556 5.820399 4.241916 4.275103 5.765505 6.598818 7.858706 3.837871 4.316965 4.570922 2.445746 2.771452 1.391078 5.020430 2.422629 0.000000 6.301336 9.241998 4.603945 5.796358 4.858817 6.002530 3.729706 1.342765 2.208356 1.327773 3.451674 2.520895 3.453957 4.825988 6.000877 5.271011 4.696244 7.258443 6.654830 0.000000 3.990707 1.763017 6.931037 5.272589 6.852679 5.147870 5.024596 6.525557 7.172817 8.632476 4.324675 5.126078 5.043752 2.807109 2.385615 2.391270 5.669195 1.388406 1.388680 7.515600 0.000000 6.699633 7.329305 2.364014 2.357095 1.365223 1.365590 2.366115 5.646060 6.872062 6.563631 4.719803 5.036655 3.744151 4.843808 5.746839 4.547666 1.538817 6.328756 5.241045 5.442271 6.086336 0.000000 6.344153 10.122934 6.087085 7.153028 6.866102 7.825007 5.284017 2.093836 1.321982 1.361487 4.190114 3.498123 4.476374 5.629456 6.516641 6.401487 6.285252 7.855833 7.756788 2.098405 8.380100 7.287596 0.000000 2.624912 6.532709 4.924304 4.696700 5.959538 5.760610 3.325754 2.634462 2.793378 4.411863 1.091584 2.129760 2.101712 2.136767 2.674137 3.389111 4.443465 4.050398 4.558732 3.726287 4.799742 5.675383 3.885412 0.000000 5.239997 6.841399 4.556790 4.798346 4.050089 4.316420 2.600466 2.051438 3.307050 3.901056 2.193582 1.088240 2.802229 2.885111 4.268123 2.831820 3.864277 5.263864 4.160427 2.625368 5.195417 4.352048 4.127370 3.053148 0.000000 4.643564 6.639717 5.903385 5.888979 5.782395 5.759479 3.888841 2.076426 2.680876 4.217745 2.169482 1.089486 3.485453 2.731410 3.853053 3.021038 5.220312 4.871022 4.228732 3.273027 5.000937 5.926154 3.866194 2.503117 1.767854 0.000000 4.301814 7.824565 2.749580 3.450730 4.330662 4.801302 2.078945 2.688467 3.355428 3.549301 2.181374 2.793069 1.090476 3.465194 4.278114 4.327055 2.813766 5.566120 5.601427 2.836326 6.105603 4.168173 3.750951 2.448329 3.107587 3.801663 0.000000 3.109863 6.533367 2.983812 2.436599 4.705032 4.366235 2.093639 3.994032 4.591215 5.270194 2.167304 3.494351 1.089391 2.715617 3.085037 3.707883 2.557741 4.234727 4.711873 4.468386 4.910005 4.024676 5.271185 2.456690 3.810597 4.314861 1.780457 0.000000 4.909336 4.856508 5.134662 4.455532 4.315160 3.468139 2.928274 4.034201 5.103250 6.017158 2.752673 2.645187 3.447919 2.152527 3.372768 1.081774 3.959654 3.862953 2.125424 4.745318 3.362225 4.155085 6.119682 3.734290 2.156427 2.791567 4.279084 4.051082 0.000000 2.810914 2.865404 7.431696 5.705244 8.097736 6.526997 5.814666 7.073933 7.399057 9.069343 4.707456 5.884422 5.343043 3.427420 2.154873 3.862758 6.387169 1.081289 3.404596 8.153891 2.155641 7.191515 8.595627 4.738565 6.286233 5.793530 6.313364 4.866171 4.944219 0.000000 5.620704 2.879318 6.847797 5.501351 5.907584 4.258110 4.840519 6.389433 7.316413 8.441643 4.699207 4.944269 5.371053 3.421968 3.853545 2.152496 5.498502 3.403660 1.082112 7.185933 2.153980 5.421316 8.438747 5.500759 4.592781 4.819773 6.371664 5.592931 2.447667 4.300293 0.000000 6.741541 9.200400 4.096902 5.422023 3.934328 5.305338 3.357416 2.128661 3.234707 2.155286 3.747853 2.840146 3.513028 4.974980 6.241106 5.197309 4.180724 7.415034 6.542921 1.078615 7.520875 4.686195 3.156294 4.275611 2.518587 3.690381 2.999223 4.554620 4.527809 8.365357 6.958854 0.000000 7.404047 7.935667 2.625576 2.616306 2.014980 2.015730 3.305573 6.627258 7.818073 7.381774 5.675161 6.084398 4.568919 5.770890 6.544288 5.507643 2.189689 7.048654 6.078402 6.339587 6.820321 1.089541 8.157867 6.576831 5.429270 6.994001 4.924970 4.679978 5.185820 7.831461 6.223343 5.560690 0.000000 6.884332 10.952070 6.953107 8.044642 7.892947 8.867567 6.278313 3.134042 2.100489 2.152809 5.074355 4.485756 5.366560 6.493227 7.258097 7.347770 7.238881 8.604276 8.679333 3.140369 9.219973 8.297899 1.078855 4.604295 5.178355 4.744552 4.599164 6.059501 7.127094 9.269660 9.397378 4.169913 9.136321 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461701 0.1521413 0.1148765 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= 1.04D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 7.37D-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= 1132 1131 1132 1132 1132 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67789678742 -2061.75852897336 -0.080632185936 -2061.75844557603 0.000083397333 -2061.75926012878 -0.000814552755 -2061.75931663772 -0.000056508940 -2061.75931979966 -0.000003161940 -2061.75932043289 -0.000000633232 -2061.75932048104 -0.000000048143 -2061.75932048641 -0.000000005376 -2061.75932048657 -0.000000000161 -2061.75932048687 -0.000000000292 -2061.75932048726 -0.000000000392 -2061.75932049 12 2.054994114517e+03 -9.532481705555e+03 3.082372934191e+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. PT34198.700S Tue Aug 24 23:45:41 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7593205 RMSD=6.077e-09 Dipole=0.4391574,0.8040444,0.4749264 Quadrupole=7.4362707,-16.644467,9.2081963,3.042183,-1.0562523,4.1158996 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.0659081001 0.4434711673 -2.7547360744 0 -1.9099165299 5.1117115753 -0.0456082735 0 3.365086374 -1.4024305316 -0.7253679678 0 2.6986350054 0.5984196455 -1.2990006598 0 3.628816252 -0.5559552767 1.9179999391 0 2.9464445913 1.4552330512 1.331196792 0 1.4820773638 -0.5720050154 0.1948908219 0 -0.9813131117 -3.022062871 1.0454607699 0 -1.9356236665 -3.7734717178 0.4319590884 0 -0.1810135796 -5.0640928082 1.0406479321 0 -0.8698772987 -0.8843652864 -0.202952581 0 -1.0943769194 -1.5726880626 1.1567755166 0 0.5297917771 -1.1404600772 -0.7580937576 0 -1.1622863292 0.6044122288 -0.1513987144 0 -1.6860776144 1.2953255344 -1.2521763513 0 -0.8616748524 1.3703434895 0.9822727522 0 2.7070138041 -0.2898463182 -0.2448088452 0 -1.9230688423 2.6666697113 -1.2380124642 0 -1.0844611068 2.7425069327 1.03357715 0 0.0546770933 -3.8045001239 1.3882935227 0 -1.6164166317 3.3737017635 -0.0831355234 0 3.5628609388 0.3245813 0.87678018 0 -1.4101793054 -4.9862113772 0.4603608191 0 -1.5554794368 -1.3537289579 -0.9109094249 0 -0.3591502571 -1.2622724475 1.8966061907 0 -2.0880716962 -1.334709979 1.5348175734 0 0.7388010099 -2.2065076262 -0.8529423576 0 0.6547768088 -0.6573396895 -1.7264666593 0 -0.435522197 0.8923841033 1.8541579131 0 -2.3321958736 3.165452195 -2.1057775673 0 -0.8425655568 3.3049033742 1.9258571111 0 0.9348077202 -3.4229955002 1.8814822182 0 4.5679535585 0.564257991 0.5311731883 0 -1.930724283 -5.839875411 0.0551226404