Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization prochloraz CONF526 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940653/Gau-6568.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940653/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF526/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prochloraz CONF526 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7201 1.7197 1.7228 1.4284 1.3439 1.2074 1.4663 1.454 1.355 1.417 1.3761 1.3679 1.2946 1.3689 1.5234 1.0894 1.0918 1.5131 1.0911 1.0904 1.5219 1.09 1.091 1.0917 1.0955 1.0891 1.0912 1.0912 1.3934 1.3929 1.3579 1.0756 1.0782 1.3843 1.3847 1.0779 1.3848 1.0803 1.3845 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.3436 118.3434 124.8133 115.6282 123.9815 129.2096 106.3895 105.6444 115.6486 105.9568 111.0078 108.2372 109.869 105.5208 115.6547 108.0019 109.0896 109.4505 107.4569 106.8515 110.5995 109.1164 110.811 110.2094 109.0467 106.9929 108.6369 110.6115 110.1099 110.8011 108.3651 108.289 124.4179 119.5488 116.0252 110.9194 111.6229 111.5096 107.4637 107.3433 107.7738 120.511 121.7462 117.7352 105.3838 122.0078 132.607 111.9053 122.5702 125.4573 118.5333 119.6587 121.804 118.9974 119.3645 121.6328 110.648 121.5209 127.8301 118.6916 120.3922 120.9151 118.8583 120.303 120.8383 119.3736 119.355 121.271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -170.9717 67.2085 -52.4445 93.0604 -87.9632 -115.2984 4.5934 118.6682 51.526 171.4177 -74.5074 87.7613 -35.2289 -151.015 -80.2593 156.7504 40.9644 -156.6931 24.3494 10.451 -168.5065 36.4684 -144.5201 -135.0568 43.9546 -174.7934 5.5775 -1.6294 178.7415 173.7646 -3.4041 1.0829 -176.0858 -0.0538 177.0169 -1.0353 179.2911 175.4422 54.052 -63.5053 56.8022 -64.5879 177.8547 -57.9472 -179.3373 63.1054 -64.5299 57.1742 175.8478 57.6928 179.3968 -61.9296 173.3722 -64.9238 53.7498 -179.8591 -60.0496 60.5589 -59.1173 60.6923 -178.6993 58.0475 177.8571 -61.5345 -1.191 178.0741 179.7924 -0.9425 0.982 -178.1802 179.9856 0.8235 1.6748 -178.6775 -178.7526 0.8952 -179.994 -0.3662 0.749 -179.6232 -179.6772 0.5461 -0.5181 179.7052 179.821 -0.417 0.1952 179.9573 -179.933 0.3049 -0.1575 -179.9196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2394.4457726164 39 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= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.72D-07 NBFU= 624 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00378 0.00482 0.00608 0.00991 0.01271 0.01506 0.01751 0.01764 0.02171 0.02243 0.02271 0.02275 0.02288 0.02292 0.02293 0.02298 0.02330 0.02380 0.02430 0.02498 0.02596 0.02682 0.03781 0.03932 0.04489 0.04502 0.04948 0.05130 0.05301 0.05536 0.05593 0.05624 0.05801 0.05924 0.06123 0.08264 0.09761 0.09841 0.11278 0.12072 0.13223 0.13490 0.14264 0.15242 0.15944 0.15998 0.16000 0.16004 0.16010 0.16034 0.16047 0.19397 0.21968 0.22234 0.22924 0.23389 0.23415 0.23619 0.23889 0.24391 0.24933 0.24986 0.24996 0.25080 0.25478 0.25861 0.28720 0.29935 0.30117 0.30453 0.30994 0.31538 0.33308 0.33527 0.33878 0.34225 0.34487 0.34660 0.34679 0.34696 0.34749 0.34869 0.34921 0.35134 0.35461 0.35889 0.35957 0.36060 0.36276 0.36362 0.36538 0.37185 0.38563 0.42388 0.43386 0.43838 0.44676 0.46836 0.47019 0.47843 0.48316 0.49116 0.50163 0.51944 0.53342 0.53564 0.60606 0.62263 0.66431 1.02090 -2.18410224e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30640 3.30618 3.31273 2.73809 2.56849 2.30031 2.80436 2.77380 2.57562 2.70496 2.62315 2.60946 2.46814 2.61498 2.89327 2.05939 2.06380 2.86878 2.06224 2.06208 2.89289 2.06127 2.06443 2.06283 2.07000 2.06449 2.06845 2.06848 2.64931 2.64910 2.57907 2.03313 2.03605 2.62735 2.62816 2.03803 2.62716 2.04238 2.62693 2.04244 2.01454 2.05624 2.18374 2.01128 2.15668 2.26456 1.85646 1.84374 2.00831 1.83928 1.92671 1.89308 1.92557 1.86311 1.99792 1.88302 1.89332 1.91316 1.88170 1.89235 1.93553 1.89129 1.92275 1.92448 1.91290 1.87587 1.88038 1.91493 1.90736 1.93308 1.91145 1.91617 2.16930 2.08716 2.02663 1.93420 1.94112 1.94464 1.88029 1.87734 1.88350 2.10397 2.12818 2.05012 1.84236 2.11192 2.32889 1.95107 2.13252 2.19876 2.07412 2.08035 2.12871 2.08099 2.07627 2.12592 1.93073 2.11791 2.23453 2.06871 2.10248 2.11199 2.07122 2.10070 2.11126 2.08076 2.08078 2.12165 -2.99121 1.18609 -0.91571 1.66499 -1.52386 -1.98967 0.09477 2.10027 0.86953 2.95397 -1.32372 1.48557 -0.64914 -2.69570 -1.40130 2.74718 0.70061 -2.71664 0.43905 0.14899 -2.97850 0.62763 -2.52736 -2.38574 0.74246 -3.06519 0.07152 -0.02625 3.11046 3.04843 -0.05164 0.01812 -3.08195 -0.00202 3.09614 -0.01550 3.13110 3.02346 0.90888 -1.13884 0.96909 -1.14549 3.08997 -1.06589 3.10272 1.05500 -1.09714 0.99731 3.11317 1.02109 3.11554 -1.05179 3.07770 -1.11104 1.00482 3.13294 -1.05908 1.04317 -1.05534 1.03582 3.13808 1.00628 3.09744 -1.08349 -0.05400 3.08567 3.13278 -0.01073 0.05107 -3.08774 -3.13638 0.00799 0.02625 -3.12077 -3.10958 0.02658 -3.13637 0.00367 0.00715 -3.13599 -3.14062 -0.00044 -0.00181 3.13838 3.14095 -0.00052 0.00091 -3.14056 3.13963 -0.00208 -0.00054 3.14093 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 -0.00001 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 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0.00015 0.00015 0.00013 0.00013 0.00012 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00000 -0.00001 0.00013 0.00012 0.00013 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00000 0.00006 0.00001 0.00002 -0.00000 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 3.30642 3.30619 3.31277 2.73807 2.56850 2.30031 2.80438 2.77380 2.57563 2.70496 2.62315 2.60947 2.46813 2.61499 2.89327 2.05939 2.06380 2.86880 2.06224 2.06208 2.89290 2.06127 2.06443 2.06284 2.07000 2.06449 2.06846 2.06848 2.64930 2.64908 2.57907 2.03313 2.03605 2.62735 2.62816 2.03803 2.62716 2.04238 2.62692 2.04243 2.01453 2.05622 2.18372 2.01127 2.15670 2.26454 1.85646 1.84373 2.00828 1.83928 1.92672 1.89308 1.92557 1.86313 1.99792 1.88301 1.89330 1.91316 1.88170 1.89237 1.93553 1.89129 1.92275 1.92449 1.91290 1.87588 1.88040 1.91491 1.90737 1.93306 1.91145 1.91618 2.16931 2.08717 2.02662 1.93420 1.94112 1.94464 1.88029 1.87734 1.88350 2.10399 2.12815 2.05013 1.84236 2.11191 2.32890 1.95107 2.13251 2.19877 2.07412 2.08035 2.12871 2.08098 2.07628 2.12592 1.93074 2.11790 2.23453 2.06870 2.10249 2.11200 2.07121 2.10071 2.11127 2.08074 2.08077 2.12167 -2.99101 1.18632 -0.91549 1.66493 -1.52391 -1.98963 0.09480 2.10032 0.86939 2.95382 -1.32384 1.48532 -0.64939 -2.69597 -1.40138 2.74709 0.70051 -2.71643 0.43928 0.14903 -2.97844 0.62751 -2.52750 -2.38586 0.74231 -3.06521 0.07153 -0.02626 3.11048 3.04844 -0.05161 0.01812 -3.08193 -0.00201 3.09613 -0.01552 3.13110 3.02360 0.90901 -1.13871 0.96924 -1.14534 3.09012 -1.06576 3.10284 1.05512 -1.09714 0.99728 3.11314 1.02108 3.11551 -1.05182 3.07772 -1.11104 1.00482 3.13307 -1.05896 1.04330 -1.05521 1.03595 3.13820 1.00642 3.09758 -1.08336 -0.05400 3.08566 3.13278 -0.01075 0.05112 -3.08774 -3.13632 0.00800 0.02627 -3.12078 -3.10960 0.02654 -3.13637 0.00367 0.00716 -3.13598 -3.14067 -0.00048 -0.00180 3.13840 3.14094 -0.00051 0.00090 -3.14055 3.13964 -0.00210 -0.00055 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001386 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.245328e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7497 1.7496 1.753 1.4489 1.3592 1.2173 1.484 1.4678 1.363 1.4314 1.3881 1.3809 1.3061 1.3838 1.5311 1.0898 1.0921 1.5181 1.0913 1.0912 1.5309 1.0908 1.0924 1.0916 1.0954 1.0925 1.0946 1.0946 1.402 1.4018 1.3648 1.0759 1.0774 1.3903 1.3908 1.0785 1.3902 1.0808 1.3901 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.4245 117.8138 125.1192 115.2379 123.5688 129.7497 106.3671 105.6385 115.0677 105.3832 110.3925 108.4657 110.327 106.7482 114.4725 107.8889 108.479 109.6158 107.8137 108.4237 110.8978 108.363 110.1656 110.2647 109.6011 107.4792 107.738 109.7171 109.2836 110.7575 109.5183 109.7884 124.292 119.5856 116.1176 110.8216 111.2178 111.4199 107.7328 107.5634 107.9166 120.5486 121.9355 117.4632 105.5597 121.0041 133.4354 111.7878 122.1843 125.9799 118.8385 119.1955 121.9659 119.2318 118.9617 121.8063 110.6228 121.3474 128.029 118.5286 120.463 121.0083 118.6721 120.3614 120.9664 119.2186 119.22 121.5615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -171.384 67.9578 -52.4666 95.397 -87.3105 -113.9998 5.4302 120.3366 49.8203 169.2503 -75.8434 85.1167 -37.1932 -154.4525 -80.2885 157.4016 40.1422 -155.6522 25.156 8.5365 -170.6553 35.9607 -144.8071 -136.6926 42.5396 -175.6227 4.0976 -1.504 178.2163 174.6623 -2.9586 1.0379 -176.5829 -0.1159 177.3958 -0.8881 179.3988 173.2316 52.075 -65.2505 55.5246 -65.632 177.0424 -61.0709 177.7725 60.447 -62.8613 57.1414 178.3714 58.5043 178.5071 -60.263 176.3394 -63.6579 57.5721 179.5042 -60.681 59.7692 -60.4665 59.3483 179.7985 57.6556 177.4704 -62.0794 -3.0942 176.7957 179.4953 -0.6149 2.9263 -176.9143 -179.7015 0.4579 1.5038 -178.8072 -178.166 1.523 -179.7008 0.2105 0.4097 -179.679 -179.9445 -0.0253 -0.1035 179.8157 179.9631 -0.0299 0.0523 -179.9406 179.8878 -0.1193 -0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490100518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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5.072665 2.141531 3.473052 1.090775 3.325662 3.243811 2.165643 3.325333 4.189463 4.279689 4.542336 3.480303 5.006306 5.572075 4.735612 5.630719 2.486953 3.052879 3.876469 4.417658 0.000000 6.792918 4.161368 8.958497 4.101284 3.938136 2.852672 2.550080 3.458262 2.165817 4.138296 1.092447 4.497276 2.940453 2.158475 5.034333 3.002015 2.909216 6.258853 5.140707 3.476305 7.327888 6.387561 7.362685 3.051644 2.508973 4.587722 4.887404 1.760414 0.000000 4.463518 2.920107 6.723629 2.087642 2.624433 2.768079 4.250345 6.449145 3.754474 2.161214 4.057214 1.091605 2.942243 5.379791 2.716545 4.904354 5.407264 3.820701 3.087959 6.186646 4.885912 4.327821 5.071681 3.846673 4.728686 3.058664 2.488440 3.382477 4.436997 0.000000 3.133602 4.187618 6.515395 2.085090 3.919660 3.437874 5.484584 7.608701 4.269051 2.148414 4.929333 1.095396 4.095706 6.005370 2.600323 6.390874 6.419804 3.069695 3.575986 7.590534 4.241233 4.623500 4.877072 3.920231 5.181688 2.476737 2.431868 4.348745 5.580040 1.789168 0.000000 6.756141 4.809948 8.442380 4.708593 6.209225 4.700258 5.015457 5.515253 3.476687 5.647915 2.173931 5.715813 5.235174 1.092479 5.255153 5.416994 5.109833 6.185794 5.322037 5.671282 7.022752 6.267043 7.040912 3.715673 3.775395 5.752141 6.628204 2.517099 2.490311 5.892112 6.671365 0.000000 5.386281 5.013901 8.019321 3.841562 6.094369 4.144762 5.228423 6.033104 2.788199 4.783851 2.180479 4.940471 5.091446 1.094579 4.506754 6.017075 5.291027 5.186786 5.017623 6.425791 6.165135 6.023261 6.517223 2.517824 3.151266 4.593225 5.835275 2.517082 3.075473 5.429417 5.749823 1.766365 0.000000 6.896717 5.870561 9.608427 5.001477 6.041276 4.210012 4.556566 4.742944 2.784013 5.268034 2.183012 5.786410 4.891040 1.094591 5.887625 5.258330 4.239223 6.744200 6.299015 5.317917 7.796758 7.411653 8.076315 3.052132 2.591806 5.183071 6.178086 3.082118 2.528233 6.139460 6.719903 1.764467 1.770138 0.000000 8.628188 4.816039 10.201183 5.713933 2.749792 3.957040 2.150101 3.320866 4.581949 5.006957 4.271237 5.282923 2.748151 5.603544 6.534176 1.075887 3.237855 7.904508 6.311052 2.244831 8.891697 7.491267 8.690131 5.569957 4.885469 5.942942 5.093567 4.310014 3.454776 4.601358 6.242064 5.783396 6.438209 5.904013 0.000000 7.973413 6.799325 11.470851 5.725585 3.926751 2.944849 2.156982 2.126071 2.877418 4.211752 3.656097 5.452546 2.876703 4.472194 7.026080 3.245505 1.077429 8.064566 7.571002 3.194208 9.374266 8.948102 9.747196 3.751794 2.137170 4.440084 4.420119 4.510879 3.331575 5.598562 6.327850 5.257065 5.120306 4.088801 4.217754 0.000000 10.629457 7.094709 12.473729 7.774031 5.038096 5.570046 3.247894 2.151917 5.691701 6.919985 5.314997 7.543027 4.589397 6.175750 8.721558 2.199842 3.165882 10.064263 8.579125 1.078479 11.110539 9.768002 10.957239 6.779541 5.484152 7.627204 7.061061 5.816551 4.262434 7.079836 8.561528 6.256978 7.209188 6.027327 2.769831 4.177843 0.000000 2.854620 5.615594 2.867007 4.546166 8.366437 7.438450 9.437114 11.342778 7.407931 6.550744 7.365286 5.333300 8.307855 7.608759 3.418099 10.160145 10.281173 2.150523 3.866067 11.270819 1.080782 3.407212 2.156141 6.671506 8.378805 6.403628 7.224918 6.523655 8.272653 5.796361 4.915690 7.850335 6.866167 8.551697 9.921977 10.191639 12.121720 0.000000 5.612568 2.847773 2.866177 4.560889 7.098946 6.949757 8.018856 9.836275 7.036855 6.666623 6.304387 5.275923 7.209817 6.830455 3.416351 8.159502 9.123168 3.862908 2.149863 9.284658 3.406978 1.080811 2.155615 6.888531 8.100114 7.139718 7.330438 5.222512 6.750936 4.948349 5.493435 6.619893 6.639355 7.921584 7.600940 9.488677 9.861373 4.302446 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137678 0.0990942 0.0915757 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= 631 631 631 631 631 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2397.9018358339 39 39 39 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 -0.0502980883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2353.0032909363 39 39 39 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 -0.0478550513 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2370.8352057060 39 39 39 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 -0.0485811134 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2393.4918528208 39 39 39 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 -0.0497811488 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.5863649460 39 39 39 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 -0.0496053575 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2385.8482070025 39 39 39 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 -0.0494478350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2387.4981849396 39 39 39 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 -0.0496098642 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.1884249092 39 39 39 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 -0.0496871277 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.4842938944 39 39 39 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 -0.0497024833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.8271980827 39 39 39 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 -0.0497237598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.7575210186 39 39 39 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 -0.0497194764 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.7572214905 39 39 39 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 -0.0497196751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.7230730287 39 39 39 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 -0.0497180957 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.6897971947 39 39 39 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 -0.0497171651 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= 626 RedAO= T EigKep= 1.24D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.49D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.26947365296 -2276.43924541879 -0.169771765834 -2276.79640127685 -0.357155858062 -2276.83896423773 -0.042562960880 -2276.87879039956 -0.039826161828 -2276.87964768454 -0.000857284977 -2276.87974633575 -0.000098651214 -2276.87975835332 -0.000012017568 -2276.87975997459 -0.000001621269 -2276.87976015302 -0.000000178435 -2276.87976015743 -0.000000004403 -2276.87976015814 -0.000000000717 -2276.87976015833 -0.000000000187 -2276.87976015832 0.000000000009 -2276.87976015800 0.000000000320 -2276.87976015828 -0.000000000280 -2276.87976016 16 2.270624490709e+03 -1.015703191758e+04 3.215130904144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. 1.36034732e+00 5.65298172e-01 2.74387371e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004702466 -0.013087925 0.005001488 -0.007793583 0.012508929 -0.000139511 0.013763072 0.000296058 -0.004985800 -0.012851994 -0.001840733 -0.004681423 0.010727261 0.006536349 0.011884278 -0.000963166 -0.001371289 0.000329597 0.002761859 -0.001366501 -0.000305254 -0.014927328 0.001343395 -0.003422473 -0.003143126 -0.005984888 -0.004867638 0.002125294 -0.006644550 0.004832808 0.001554446 0.003216213 -0.001077936 0.000549408 0.002551984 0.010520212 -0.002433269 -0.003130110 -0.003556066 -0.000668540 -0.000827648 -0.003342959 0.005996724 0.000708630 -0.000048780 0.006458584 0.009535822 -0.000590750 -0.003639002 -0.015863527 0.002240877 0.003160397 0.003350407 -0.003216557 0.003849073 -0.003468817 -0.001917413 -0.002410956 0.012592042 -0.002437315 0.003084423 -0.004318564 0.000379402 0.002380472 0.004512042 -0.001484592 -0.006314952 -0.000237552 0.001928318 0.001493899 -0.000325418 0.000189624 -0.000830606 0.000699830 0.000532239 0.000284344 -0.000527186 -0.001405012 -0.000436093 0.002089231 0.000871696 0.002022367 -0.000423124 0.001014093 -0.000744916 0.000893160 0.001464914 -0.000796419 0.001257771 -0.001457901 0.001083668 -0.001459673 -0.000894727 0.000474677 0.001449667 -0.001816514 0.001195846 -0.002052272 -0.000039426 -0.002254109 -0.000395018 0.000283699 0.000803838 -0.000994738 0.000631233 0.000960871 0.000143411 0.000074954 -0.000210773 0.000646391 -0.000169301 0.000255077 -0.000460919 -0.000085021 0.000135697 0.000449121 -0.000237066 0.015863527 0.004643894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88372966677 -2276.88373055593 -0.000000889158 -2276.88373054615 0.000000009777 -2276.88373056842 -0.000000022268 -2276.88373056927 -0.000000000849 -2276.88373056943 -0.000000000162 -2276.88373056950 -0.000000000067 -2276.88373056950 -0.000000000005 -2276.88373056947 0.000000000033 -2276.88373057 9 2.269953833794e+03 -1.014502921349e+04 3.209551569096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT132771.700S Thu Dec 9 11:42:40 2021 1.42086822e+00 5.85151123e-01 2.04899190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8837306 2.652E-9 2.243E-6 -10.0739499,8.0241836,2.0497663,8.4366128,2.5898906,-6.3344733 C01 [X(C15H16Cl3N3O2)] 1.0842911 -1.0637558 -0.3098198 -0.000000282 -0.000002809 0.000000402 -0.000002544 -0.000000394 0.000002463 0.000005431 0.000000665 -0.000002978 -0.000001364 0.000010805 -0.000004639 0.000003544 0.000000957 0.000000962 -0.000003119 0.000001302 0.000002578 0.000003590 0.000001938 -0.000000886 -0.000004172 -0.000003186 0.000001628 -0.000000021 -0.000003418 -0.000001479 0.000000577 -0.000000838 0.000000077 -0.000000286 0.000000159 0.000002184 -0.000000099 -0.000007403 0.000000231 -0.000001443 -0.000001121 0.000002412 -0.000000895 0.000000970 -0.000000206 0.000000545 -0.000004160 0.000004788 0.000000573 0.000001961 0.000000569 -0.000002392 -0.000002142 -0.000002241 0.000002568 0.000003005 -0.000001535 -0.000004033 -0.000002244 -0.000003134 0.000002162 0.000001660 0.000001198 0.000000888 -0.000001309 -0.000000080 0.000001949 -0.000000328 -0.000000110 -0.000007223 0.000000652 0.000001075 0.000001187 0.000000239 0.000000121 0.000000219 -0.000000278 0.000000326 0.000000779 -0.000001003 -0.000000432 0.000000476 0.000001497 -0.000001171 0.000002805 0.000000327 -0.000000382 -0.000000975 0.000000398 0.000000954 -0.000000999 0.000003131 -0.000001162 0.000002265 0.000001846 -0.000000889 0.000000699 -0.000000045 -0.000000266 -0.000000026 -0.000000896 -0.000000386 -0.000000724 0.000000363 0.000000559 0.000000357 -0.000000313 -0.000000327 0.000000325 -0.000000180 0.000000093 -0.000000377 -0.000000701 0.000000814 0.000000262 0.000000334 -0.000000619 -0.000000224 0.000000557 -0.000000514 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization prochloraz CONF526 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF526 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF526/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7497 1.7496 1.753 1.4489 1.3592 1.2173 1.484 1.4678 1.363 1.4314 1.3881 1.3809 1.3061 1.3838 1.5311 1.0898 1.0921 1.5181 1.0913 1.0912 1.5309 1.0908 1.0924 1.0916 1.0954 1.0925 1.0946 1.0946 1.402 1.4018 1.3648 1.0759 1.0774 1.3903 1.3908 1.0785 1.3902 1.0808 1.3901 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.4245 117.8138 125.1192 115.2379 123.5688 129.7497 106.3671 105.6385 115.0677 105.3832 110.3925 108.4657 110.327 106.7482 114.4725 107.8889 108.479 109.6158 107.8137 108.4237 110.8978 108.363 110.1656 110.2647 109.6011 107.4792 107.738 109.7171 109.2836 110.7575 109.5183 109.7884 124.292 119.5856 116.1176 110.8216 111.2178 111.4199 107.7328 107.5634 107.9166 120.5486 121.9355 117.4632 105.5597 121.0041 133.4354 111.7878 122.1843 125.9799 118.8385 119.1955 121.9659 119.2318 118.9617 121.8063 110.6228 121.3474 128.029 118.5286 120.463 121.0083 118.6721 120.3614 120.9664 119.2186 119.22 121.5615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -171.384 67.9578 -52.4666 95.397 -87.3105 -113.9998 5.4302 120.3366 49.8203 169.2503 -75.8434 85.1167 -37.1932 -154.4525 -80.2885 157.4016 40.1422 -155.6522 25.156 8.5365 -170.6553 35.9607 -144.8071 -136.6926 42.5396 -175.6227 4.0976 -1.504 178.2163 174.6623 -2.9586 1.0379 -176.5829 -0.1159 177.3958 -0.8881 179.3988 173.2316 52.075 -65.2505 55.5246 -65.632 177.0424 -61.0709 177.7725 60.447 -62.8613 57.1414 178.3714 58.5043 178.5071 -60.263 176.3394 -63.6579 57.5721 179.5042 -60.681 59.7692 -60.4665 59.3483 179.7985 57.6556 177.4704 -62.0794 -3.0942 176.7957 179.4953 -0.6149 2.9263 -176.9143 -179.7015 0.4579 1.5038 -178.8072 -178.166 1.523 -179.7008 0.2105 0.4097 -179.679 -179.9445 -0.0253 -0.1035 179.8157 179.9631 -0.0299 0.0523 -179.9406 179.8878 -0.1193 -0.0309 179.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00212 0.00260 0.00334 0.00522 0.00554 0.00788 0.00837 0.01141 0.01171 0.01664 0.01709 0.01810 0.02047 0.02055 0.02143 0.02290 0.02410 0.02599 0.02708 0.02919 0.03006 0.03711 0.03791 0.03969 0.04335 0.04498 0.04581 0.04599 0.04860 0.04923 0.05095 0.05247 0.05861 0.05984 0.06713 0.07105 0.08500 0.08713 0.09850 0.09872 0.10603 0.10649 0.11311 0.11498 0.11843 0.12161 0.12415 0.13773 0.13878 0.14581 0.15457 0.15929 0.16117 0.16125 0.16186 0.18396 0.18438 0.18917 0.20447 0.20627 0.22136 0.22231 0.22616 0.23274 0.23662 0.24215 0.24343 0.25516 0.25685 0.26008 0.26304 0.26962 0.28153 0.30339 0.30734 0.31161 0.31635 0.32418 0.32841 0.32971 0.33178 0.33379 0.33528 0.33648 0.34057 0.34259 0.34386 0.34590 0.34700 0.35314 0.36498 0.36581 0.36928 0.37167 0.37667 0.37844 0.39429 0.39882 0.42586 0.43049 0.45531 0.46060 0.46270 0.46627 0.46976 0.50587 0.55653 0.57813 0.58629 0.81465 Angle between quadratic step and forces= 77.13 degrees. 1 2 0.00119292 0.00000039 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30640 3.30618 3.31273 2.73809 2.56849 2.30031 2.80436 2.77380 2.57562 2.70496 2.62315 2.60946 2.46814 2.61498 2.89327 2.05939 2.06380 2.86878 2.06224 2.06208 2.89289 2.06127 2.06443 2.06283 2.07000 2.06449 2.06845 2.06848 2.64931 2.64910 2.57907 2.03313 2.03605 2.62735 2.62816 2.03803 2.62716 2.04238 2.62693 2.04244 2.01454 2.05624 2.18374 2.01128 2.15668 2.26456 1.85646 1.84374 2.00831 1.83928 1.92671 1.89308 1.92557 1.86311 1.99792 1.88302 1.89332 1.91316 1.88170 1.89235 1.93553 1.89129 1.92275 1.92448 1.91290 1.87587 1.88038 1.91493 1.90736 1.93308 1.91145 1.91617 2.16930 2.08716 2.02663 1.93420 1.94112 1.94464 1.88029 1.87734 1.88350 2.10397 2.12818 2.05012 1.84236 2.11192 2.32889 1.95107 2.13252 2.19876 2.07412 2.08035 2.12871 2.08099 2.07627 2.12592 1.93073 2.11791 2.23453 2.06871 2.10248 2.11199 2.07122 2.10070 2.11126 2.08076 2.08078 2.12165 -2.99121 1.18609 -0.91571 1.66499 -1.52386 -1.98967 0.09477 2.10027 0.86953 2.95397 -1.32372 1.48557 -0.64914 -2.69570 -1.40130 2.74718 0.70061 -2.71664 0.43905 0.14899 -2.97850 0.62763 -2.52736 -2.38574 0.74246 -3.06519 0.07152 -0.02625 3.11046 3.04843 -0.05164 0.01812 -3.08195 -0.00202 3.09614 -0.01550 3.13110 3.02346 0.90888 -1.13884 0.96909 -1.14549 3.08997 -1.06589 3.10272 1.05500 -1.09714 0.99731 3.11317 1.02109 3.11554 -1.05179 3.07770 -1.11104 1.00482 3.13294 -1.05908 1.04317 -1.05534 1.03582 3.13808 1.00628 3.09744 -1.08349 -0.05400 3.08567 3.13278 -0.01073 0.05107 -3.08774 -3.13638 0.00799 0.02625 -3.12077 -3.10958 0.02658 -3.13637 0.00367 0.00715 -3.13599 -3.14062 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0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137678 0.0990942 0.0915757 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= 626 RedAO= T EigKep= 1.24D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.49D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88373056969 -2276.88373056929 0.000000000397 -2276.88373057 2 2.269953833583e+03 -1.014502921357e+04 3.209551569384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 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= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.15% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.70D+02 6.14D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 6.40D+01 1.56D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.23D-01 8.77D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 4.45D-03 5.50D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.32D-05 3.27D-04. 108 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.76D-08 1.10D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 4.32D-11 5.82D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 6.08D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 751 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.720 7.572 239.081 -2.967 4.772 178.751 402.753 11.324 393.538 -12.111 20.688 277.774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97815.600S Thu Dec 9 12:50:52 2021 1.42086816e+00 5.85151334e-01 2.04899328e-01 3.05720065e+02 7.57207794e+00 2.39081429e+02 -2.96708065e+00 4.77213599e+00 1.78751362e+02 -1.0663 0.0026 0.0027 0.0032 2.3371 4.2599 9.6270 20.4127 34.9981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6103 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-0.000000724 0.000000363 0.000000559 0.000000361 -0.000000310 -0.000000326 0.000000326 -0.000000180 0.000000094 -0.000000374 -0.000000704 0.000000815 0.000000259 0.000000338 -0.000000619 -0.000000223 0.000000560 -0.000000516 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF526/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF526 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.6897971947 39 39 39 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 -0.0497171651 0.000000 5.436133 0.000000 5.421659 5.417828 0.000000 2.959857 2.999282 5.907736 0.000000 6.688206 4.486265 9.226772 4.123007 0.000000 5.352108 4.458609 8.753189 2.932553 2.282307 0.000000 7.626841 5.198392 10.290720 4.914553 2.291551 2.371550 0.000000 9.463693 7.027144 12.170580 6.847359 4.436442 4.264592 2.225191 0.000000 5.339222 4.670718 8.755172 3.081645 3.624048 1.484005 2.899193 4.230270 0.000000 4.325668 4.557934 8.126173 2.396729 2.699441 1.467832 3.693391 5.669800 2.527758 0.000000 5.799099 3.918494 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8.281677 2.673934 4.301545 2.061048 3.940232 5.280151 1.089782 2.472892 2.142126 3.151660 3.344816 2.703272 3.904170 5.119453 4.139923 4.650668 4.822795 5.778262 5.964928 6.102208 6.567928 0.000000 6.177012 5.695643 9.805320 4.139272 4.143819 2.127077 2.939377 3.730643 1.092117 3.251998 2.167609 4.300829 2.957671 2.776958 5.410234 4.153838 2.647263 6.318536 6.111706 4.487592 7.618174 7.445955 8.092301 1.751079 0.000000 3.868104 5.260931 8.297828 2.624638 3.732362 2.080751 4.405517 6.160282 2.618594 1.091291 3.885098 2.146592 3.262965 4.809125 3.864169 5.662381 4.868963 4.407696 4.998402 6.564026 5.791486 6.257784 6.570452 2.167340 3.193985 0.000000 5.014520 5.219827 8.788992 3.332406 2.463916 2.088208 3.866915 5.850713 3.394973 1.091208 4.518168 2.123417 2.524978 5.789846 4.465951 4.976062 4.613299 5.225972 5.308245 6.029302 6.518983 6.584718 7.089056 3.464829 3.942119 1.770410 0.000000 5.242422 2.866317 7.252930 2.557751 4.005030 2.726767 3.601732 5.072665 2.141531 3.473052 1.090775 3.325662 3.243811 2.165643 3.325333 4.189463 4.279689 4.542336 3.480303 5.006306 5.572075 4.735612 5.630719 2.486953 3.052879 3.876469 4.417658 0.000000 6.792918 4.161368 8.958497 4.101284 3.938136 2.852672 2.550080 3.458262 2.165817 4.138296 1.092447 4.497276 2.940453 2.158475 5.034333 3.002015 2.909216 6.258853 5.140707 3.476305 7.327888 6.387561 7.362685 3.051644 2.508973 4.587722 4.887404 1.760414 0.000000 4.463518 2.920107 6.723629 2.087642 2.624433 2.768079 4.250345 6.449145 3.754474 2.161214 4.057214 1.091605 2.942243 5.379791 2.716545 4.904354 5.407264 3.820701 3.087959 6.186646 4.885912 4.327821 5.071681 3.846673 4.728686 3.058664 2.488440 3.382477 4.436997 0.000000 3.133602 4.187618 6.515395 2.085090 3.919660 3.437874 5.484584 7.608701 4.269051 2.148414 4.929333 1.095396 4.095706 6.005370 2.600323 6.390874 6.419804 3.069695 3.575986 7.590534 4.241233 4.623500 4.877072 3.920231 5.181688 2.476737 2.431868 4.348745 5.580040 1.789168 0.000000 6.756141 4.809948 8.442380 4.708593 6.209225 4.700258 5.015457 5.515253 3.476687 5.647915 2.173931 5.715813 5.235174 1.092479 5.255153 5.416994 5.109833 6.185794 5.322037 5.671282 7.022752 6.267043 7.040912 3.715673 3.775395 5.752141 6.628204 2.517099 2.490311 5.892112 6.671365 0.000000 5.386281 5.013901 8.019321 3.841562 6.094369 4.144762 5.228423 6.033104 2.788199 4.783851 2.180479 4.940471 5.091446 1.094579 4.506754 6.017075 5.291027 5.186786 5.017623 6.425791 6.165135 6.023261 6.517223 2.517824 3.151266 4.593225 5.835275 2.517082 3.075473 5.429417 5.749823 1.766365 0.000000 6.896717 5.870561 9.608427 5.001477 6.041276 4.210012 4.556566 4.742944 2.784013 5.268034 2.183012 5.786410 4.891040 1.094591 5.887625 5.258330 4.239223 6.744200 6.299015 5.317917 7.796758 7.411653 8.076315 3.052132 2.591806 5.183071 6.178086 3.082118 2.528233 6.139460 6.719903 1.764467 1.770138 0.000000 8.628188 4.816039 10.201183 5.713933 2.749792 3.957040 2.150101 3.320866 4.581949 5.006957 4.271237 5.282923 2.748151 5.603544 6.534176 1.075887 3.237855 7.904508 6.311052 2.244831 8.891697 7.491267 8.690131 5.569957 4.885469 5.942942 5.093567 4.310014 3.454776 4.601358 6.242064 5.783396 6.438209 5.904013 0.000000 7.973413 6.799325 11.470851 5.725585 3.926751 2.944849 2.156982 2.126071 2.877418 4.211752 3.656097 5.452546 2.876703 4.472194 7.026080 3.245505 1.077429 8.064566 7.571002 3.194208 9.374266 8.948102 9.747196 3.751794 2.137170 4.440084 4.420119 4.510879 3.331575 5.598562 6.327850 5.257065 5.120306 4.088801 4.217754 0.000000 10.629457 7.094709 12.473729 7.774031 5.038096 5.570046 3.247894 2.151917 5.691701 6.919985 5.314997 7.543027 4.589397 6.175750 8.721558 2.199842 3.165882 10.064263 8.579125 1.078479 11.110539 9.768002 10.957239 6.779541 5.484152 7.627204 7.061061 5.816551 4.262434 7.079836 8.561528 6.256978 7.209188 6.027327 2.769831 4.177843 0.000000 2.854620 5.615594 2.867007 4.546166 8.366437 7.438450 9.437114 11.342778 7.407931 6.550744 7.365286 5.333300 8.307855 7.608759 3.418099 10.160145 10.281173 2.150523 3.866067 11.270819 1.080782 3.407212 2.156141 6.671506 8.378805 6.403628 7.224918 6.523655 8.272653 5.796361 4.915690 7.850335 6.866167 8.551697 9.921977 10.191639 12.121720 0.000000 5.612568 2.847773 2.866177 4.560889 7.098946 6.949757 8.018856 9.836275 7.036855 6.666623 6.304387 5.275923 7.209817 6.830455 3.416351 8.159502 9.123168 3.862908 2.149863 9.284658 3.406978 1.080811 2.155615 6.888531 8.100114 7.139718 7.330438 5.222512 6.750936 4.948349 5.493435 6.619893 6.639355 7.921584 7.600940 9.488677 9.861373 4.302446 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137678 0.0990942 0.0915757 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= 626 RedAO= T EigKep= 1.24D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.49D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88373056957 -2276.88373056948 0.000000000088 -2276.88373057 2 2.269953833637e+03 -1.014502921331e+04 3.209551569076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT1362S Thu Dec 9 12:51:51 2021 GINC-DEPAZ20 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF526 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8837306 RMSD=1.750e-10 Dipole=1.084291,-1.063756,-0.3098198 Quadrupole=-10.0739475,8.0241829,2.0497646,8.4366103,2.5898905,-6.3344731 PG=C01 [X(C15H16Cl3N3O2)] 0 1.7088946767 -3.5080447777 0.2450857221 0 1.1640021907 1.8249812457 -0.6568361785 0 5.7529685014 -0.7054462475 -2.0320380704 0 0.288772412 -0.9114417442 0.2043579973 0 -1.8382444805 1.6172045796 2.6703122967 0 -2.3196012309 -0.1478022007 1.3057707293 0 -3.6564302149 1.8109879638 1.2890609992 0 -5.7214114562 2.3390191664 0.6499126185 0 -2.7695747623 -0.6140318991 -0.0293040533 0 -1.2983962514 -0.9413536991 1.9999944834 0 -2.4101983879 0.3115856896 -1.1947220206 0 0.1303070645 -0.6056570257 1.6117655069 0 -2.5297690261 1.0999104688 1.8124329689 0 -2.7676446083 -0.3347081737 -2.5356348872 0 1.5612694572 -0.8419798383 -0.2682036348 0 -3.6725503874 3.1848185031 1.091120127 0 -4.9341611103 1.363623472 1.0169116862 0 2.3553252333 -1.9945567537 -0.3489147628 0 2.1117214728 0.3568428429 -0.7425340197 0 -4.9401205793 3.480728203 0.6808283403 0 3.6367034585 -1.9693437935 -0.8878595794 0 3.3916907446 0.4121525953 -1.2836782656 0 4.1389639645 -0.7581469138 -1.349906554 0 -2.2731361606 -1.571843707 -0.1834793358 0 -3.8432256275 -0.8138274353 -0.0206666972 0 -1.4958510008 -1.9948672924 1.794965204 0 -1.4007908625 -0.7738288821 3.07339393 0 -1.340761496 0.5215035019 -1.149663767 0 -2.9360100869 1.2639810367 -1.0951973031 0 0.3400132851 0.4515437903 1.784830214 0 0.8226379167 -1.2215305808 2.1959484117 0 -2.5187797865 0.3303513434 -3.3658586376 0 -2.2198874858 -1.27089246 -2.6826849226 0 -3.8375252881 -0.5569242563 -2.5997030157 0 -2.7941527576 3.7804931449 1.2675378117 0 -5.2204667672 0.33271836 1.1438654305 0 -5.3428990801 4.443714453 0.4096371835 0 4.225896936 -2.873730879 -0.9428529249 0 3.7919474541 1.3487560578 -1.6452307145 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF526/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF526 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2388.6897971947 39 39 39 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 -0.0497171651 0.000000 5.436133 0.000000 5.421659 5.417828 0.000000 2.959857 2.999282 5.907736 0.000000 6.688206 4.486265 9.226772 4.123007 0.000000 5.352108 4.458609 8.753189 2.932553 2.282307 0.000000 7.626841 5.198392 10.290720 4.914553 2.291551 2.371550 0.000000 9.463693 7.027144 12.170580 6.847359 4.436442 4.264592 2.225191 0.000000 5.339222 4.670718 8.755172 3.081645 3.624048 1.484005 2.899193 4.230270 0.000000 4.325668 4.557934 8.126173 2.396729 2.699441 1.467832 3.693391 5.669800 2.527758 0.000000 5.799099 3.918494 8.268781 3.276838 4.119498 2.543955 3.157607 4.298522 1.531051 3.607239 0.000000 3.575417 3.481822 6.700864 1.448935 3.152274 2.511039 4.503742 6.621094 3.332041 1.518093 3.895109 0.000000 6.454154 4.501884 9.308223 3.817803 1.217274 1.362961 1.431403 3.615719 2.527271 2.391279 3.111066 3.166265 0.000000 6.151575 4.863331 8.543530 4.145102 5.636988 3.871960 4.474623 5.101105 2.521848 4.806105 1.530853 5.066800 4.584802 0.000000 2.719037 2.724250 4.549736 1.359187 5.122417 4.245048 6.057037 7.999946 4.343414 3.651340 4.238125 2.374402 4.983631 4.913051 0.000000 8.629609 5.319469 10.664365 5.766955 2.883737 3.603180 1.388111 2.260060 4.062263 4.846438 3.882534 5.394488 2.484569 5.134128 6.742087 0.000000 8.273999 6.340495 11.304507 5.754581 3.518911 3.033772 1.380868 1.306081 3.113057 4.415672 3.516887 5.466329 2.546272 4.494298 6.979028 2.216736 0.000000 1.749673 4.012846 4.004833 2.397893 6.304489 5.291826 7.301119 9.220152 5.317198 4.469485 5.361334 3.274754 6.173435 5.812199 1.401953 8.076813 8.141220 0.000000 4.009366 1.749556 4.006240 2.414186 5.370127 4.907835 6.285976 8.199140 5.027758 4.564612 4.544698 3.224149 5.350088 5.244203 1.401843 6.694590 7.331693 2.396531 0.000000 9.656201 6.464608 11.799401 6.845400 4.129455 4.519282 2.192223 1.383789 4.688562 5.878534 4.467847 6.578330 3.571921 5.442687 7.864766 1.364784 2.143623 9.179469 7.843029 0.000000 2.714335 4.534813 2.717565 3.677056 7.449763 6.603605 8.498217 10.416384 6.604119 5.809619 6.470072 4.516922 7.398465 6.811965 2.441792 9.160073 9.391301 1.390334 2.785289 10.282314 0.000000 4.531762 2.711386 2.717481 3.687039 6.666214 6.295844 7.632283 9.513160 6.370848 5.883146 5.803442 4.478410 6.717336 6.329503 2.440180 7.951783 8.690099 2.782101 1.390762 9.093653 2.426567 0.000000 4.001397 4.000412 1.753024 4.154902 7.584951 7.009865 8.621646 10.527047 7.035103 6.389076 6.637766 4.986390 7.610832 7.020434 2.796716 9.084346 9.613810 2.389992 2.392032 10.223587 1.390234 1.390109 0.000000 4.448495 4.855554 8.281677 2.673934 4.301545 2.061048 3.940232 5.280151 1.089782 2.472892 2.142126 3.151660 3.344816 2.703272 3.904170 5.119453 4.139923 4.650668 4.822795 5.778262 5.964928 6.102208 6.567928 0.000000 6.177012 5.695643 9.805320 4.139272 4.143819 2.127077 2.939377 3.730643 1.092117 3.251998 2.167609 4.300829 2.957671 2.776958 5.410234 4.153838 2.647263 6.318536 6.111706 4.487592 7.618174 7.445955 8.092301 1.751079 0.000000 3.868104 5.260931 8.297828 2.624638 3.732362 2.080751 4.405517 6.160282 2.618594 1.091291 3.885098 2.146592 3.262965 4.809125 3.864169 5.662381 4.868963 4.407696 4.998402 6.564026 5.791486 6.257784 6.570452 2.167340 3.193985 0.000000 5.014520 5.219827 8.788992 3.332406 2.463916 2.088208 3.866915 5.850713 3.394973 1.091208 4.518168 2.123417 2.524978 5.789846 4.465951 4.976062 4.613299 5.225972 5.308245 6.029302 6.518983 6.584718 7.089056 3.464829 3.942119 1.770410 0.000000 5.242422 2.866317 7.252930 2.557751 4.005030 2.726767 3.601732 5.072665 2.141531 3.473052 1.090775 3.325662 3.243811 2.165643 3.325333 4.189463 4.279689 4.542336 3.480303 5.006306 5.572075 4.735612 5.630719 2.486953 3.052879 3.876469 4.417658 0.000000 6.792918 4.161368 8.958497 4.101284 3.938136 2.852672 2.550080 3.458262 2.165817 4.138296 1.092447 4.497276 2.940453 2.158475 5.034333 3.002015 2.909216 6.258853 5.140707 3.476305 7.327888 6.387561 7.362685 3.051644 2.508973 4.587722 4.887404 1.760414 0.000000 4.463518 2.920107 6.723629 2.087642 2.624433 2.768079 4.250345 6.449145 3.754474 2.161214 4.057214 1.091605 2.942243 5.379791 2.716545 4.904354 5.407264 3.820701 3.087959 6.186646 4.885912 4.327821 5.071681 3.846673 4.728686 3.058664 2.488440 3.382477 4.436997 0.000000 3.133602 4.187618 6.515395 2.085090 3.919660 3.437874 5.484584 7.608701 4.269051 2.148414 4.929333 1.095396 4.095706 6.005370 2.600323 6.390874 6.419804 3.069695 3.575986 7.590534 4.241233 4.623500 4.877072 3.920231 5.181688 2.476737 2.431868 4.348745 5.580040 1.789168 0.000000 6.756141 4.809948 8.442380 4.708593 6.209225 4.700258 5.015457 5.515253 3.476687 5.647915 2.173931 5.715813 5.235174 1.092479 5.255153 5.416994 5.109833 6.185794 5.322037 5.671282 7.022752 6.267043 7.040912 3.715673 3.775395 5.752141 6.628204 2.517099 2.490311 5.892112 6.671365 0.000000 5.386281 5.013901 8.019321 3.841562 6.094369 4.144762 5.228423 6.033104 2.788199 4.783851 2.180479 4.940471 5.091446 1.094579 4.506754 6.017075 5.291027 5.186786 5.017623 6.425791 6.165135 6.023261 6.517223 2.517824 3.151266 4.593225 5.835275 2.517082 3.075473 5.429417 5.749823 1.766365 0.000000 6.896717 5.870561 9.608427 5.001477 6.041276 4.210012 4.556566 4.742944 2.784013 5.268034 2.183012 5.786410 4.891040 1.094591 5.887625 5.258330 4.239223 6.744200 6.299015 5.317917 7.796758 7.411653 8.076315 3.052132 2.591806 5.183071 6.178086 3.082118 2.528233 6.139460 6.719903 1.764467 1.770138 0.000000 8.628188 4.816039 10.201183 5.713933 2.749792 3.957040 2.150101 3.320866 4.581949 5.006957 4.271237 5.282923 2.748151 5.603544 6.534176 1.075887 3.237855 7.904508 6.311052 2.244831 8.891697 7.491267 8.690131 5.569957 4.885469 5.942942 5.093567 4.310014 3.454776 4.601358 6.242064 5.783396 6.438209 5.904013 0.000000 7.973413 6.799325 11.470851 5.725585 3.926751 2.944849 2.156982 2.126071 2.877418 4.211752 3.656097 5.452546 2.876703 4.472194 7.026080 3.245505 1.077429 8.064566 7.571002 3.194208 9.374266 8.948102 9.747196 3.751794 2.137170 4.440084 4.420119 4.510879 3.331575 5.598562 6.327850 5.257065 5.120306 4.088801 4.217754 0.000000 10.629457 7.094709 12.473729 7.774031 5.038096 5.570046 3.247894 2.151917 5.691701 6.919985 5.314997 7.543027 4.589397 6.175750 8.721558 2.199842 3.165882 10.064263 8.579125 1.078479 11.110539 9.768002 10.957239 6.779541 5.484152 7.627204 7.061061 5.816551 4.262434 7.079836 8.561528 6.256978 7.209188 6.027327 2.769831 4.177843 0.000000 2.854620 5.615594 2.867007 4.546166 8.366437 7.438450 9.437114 11.342778 7.407931 6.550744 7.365286 5.333300 8.307855 7.608759 3.418099 10.160145 10.281173 2.150523 3.866067 11.270819 1.080782 3.407212 2.156141 6.671506 8.378805 6.403628 7.224918 6.523655 8.272653 5.796361 4.915690 7.850335 6.866167 8.551697 9.921977 10.191639 12.121720 0.000000 5.612568 2.847773 2.866177 4.560889 7.098946 6.949757 8.018856 9.836275 7.036855 6.666623 6.304387 5.275923 7.209817 6.830455 3.416351 8.159502 9.123168 3.862908 2.149863 9.284658 3.406978 1.080811 2.155615 6.888531 8.100114 7.139718 7.330438 5.222512 6.750936 4.948349 5.493435 6.619893 6.639355 7.921584 7.600940 9.488677 9.861373 4.302446 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137678 0.0990942 0.0915757 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= 626 RedAO= T EigKep= 1.24D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.49D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88373056957 -2276.88373056963 -0.000000000058 -2276.88373057 2 2.269953833637e+03 -1.014502921331e+04 3.209551569076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7468 261.19 0.0001 0.000 97 98 0.70464 -2276.70928816 2 Singlet-A 4.8133 257.59 0.0112 0.000 93 99 -0.38880 95 98 -0.32270 96 98 0.48419 3 Singlet-A 4.9191 252.05 0.0043 0.000 97 99 0.69210 97 101 -0.12056 4 Singlet-A 5.1457 240.95 0.0326 0.000 97 99 0.13528 97 100 0.30245 97 101 0.59407 5 Singlet-A 5.2426 236.49 0.0001 0.000 95 98 0.55493 96 98 0.41784 6 Singlet-A 5.3003 233.92 0.0004 0.000 95 100 -0.19411 96 100 0.30387 97 100 0.53445 97 101 -0.24997 7 Singlet-A 5.3099 233.50 0.0013 0.000 95 100 -0.31380 95 101 0.12535 96 99 -0.11462 96 100 0.48050 97 100 -0.32789 97 101 0.12004 8 Singlet-A 5.3388 232.23 0.0097 0.000 93 98 0.12176 94 101 -0.30007 95 99 0.24498 95 100 -0.11910 95 101 -0.17837 96 99 0.43838 96 101 -0.15803 97 101 0.16663 9 Singlet-A 5.3877 230.12 0.0377 0.000 93 98 0.21994 94 99 -0.13000 94 100 0.10639 94 101 0.37075 95 101 0.20583 96 99 0.42820 96 101 0.13530 10 Singlet-A 5.4611 227.03 0.0027 0.000 93 98 -0.35635 94 99 -0.10298 94 101 0.11887 95 99 0.56868 PT45347.100S Thu Dec 9 13:24:09 2021 GINC-DEPAZ20 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF526 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8837306 RMSD=2.217e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 1.7088946767 -3.5080447777 0.2450857221 0 1.1640021907 1.8249812457 -0.6568361785 0 5.7529685014 -0.7054462475 -2.0320380704 0 0.288772412 -0.9114417442 0.2043579973 0 -1.8382444805 1.6172045796 2.6703122967 0 -2.3196012309 -0.1478022007 1.3057707293 0 -3.6564302149 1.8109879638 1.2890609992 0 -5.7214114562 2.3390191664 0.6499126185 0 -2.7695747623 -0.6140318991 -0.0293040533 0 -1.2983962514 -0.9413536991 1.9999944834 0 -2.4101983879 0.3115856896 -1.1947220206 0 0.1303070645 -0.6056570257 1.6117655069 0 -2.5297690261 1.0999104688 1.8124329689 0 -2.7676446083 -0.3347081737 -2.5356348872 0 1.5612694572 -0.8419798383 -0.2682036348 0 -3.6725503874 3.1848185031 1.091120127 0 -4.9341611103 1.363623472 1.0169116862 0 2.3553252333 -1.9945567537 -0.3489147628 0 2.1117214728 0.3568428429 -0.7425340197 0 -4.9401205793 3.480728203 0.6808283403 0 3.6367034585 -1.9693437935 -0.8878595794 0 3.3916907446 0.4121525953 -1.2836782656 0 4.1389639645 -0.7581469138 -1.349906554 0 -2.2731361606 -1.571843707 -0.1834793358 0 -3.8432256275 -0.8138274353 -0.0206666972 0 -1.4958510008 -1.9948672924 1.794965204 0 -1.4007908625 -0.7738288821 3.07339393 0 -1.340761496 0.5215035019 -1.149663767 0 -2.9360100869 1.2639810367 -1.0951973031 0 0.3400132851 0.4515437903 1.784830214 0 0.8226379167 -1.2215305808 2.1959484117 0 -2.5187797865 0.3303513434 -3.3658586376 0 -2.2198874858 -1.27089246 -2.6826849226 0 -3.8375252881 -0.5569242563 -2.5997030157 0 -2.7941527576 3.7804931449 1.2675378117 0 -5.2204667672 0.33271836 1.1438654305 0 -5.3428990801 4.443714453 0.4096371835 0 4.225896936 -2.873730879 -0.9428529249 0 3.7919474541 1.3487560578 -1.6452307145 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF526/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF526 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2388.6897971947 39 39 39 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 -0.0497171651 0.000000 5.436133 0.000000 5.421659 5.417828 0.000000 2.959857 2.999282 5.907736 0.000000 6.688206 4.486265 9.226772 4.123007 0.000000 5.352108 4.458609 8.753189 2.932553 2.282307 0.000000 7.626841 5.198392 10.290720 4.914553 2.291551 2.371550 0.000000 9.463693 7.027144 12.170580 6.847359 4.436442 4.264592 2.225191 0.000000 5.339222 4.670718 8.755172 3.081645 3.624048 1.484005 2.899193 4.230270 0.000000 4.325668 4.557934 8.126173 2.396729 2.699441 1.467832 3.693391 5.669800 2.527758 0.000000 5.799099 3.918494 8.268781 3.276838 4.119498 2.543955 3.157607 4.298522 1.531051 3.607239 0.000000 3.575417 3.481822 6.700864 1.448935 3.152274 2.511039 4.503742 6.621094 3.332041 1.518093 3.895109 0.000000 6.454154 4.501884 9.308223 3.817803 1.217274 1.362961 1.431403 3.615719 2.527271 2.391279 3.111066 3.166265 0.000000 6.151575 4.863331 8.543530 4.145102 5.636988 3.871960 4.474623 5.101105 2.521848 4.806105 1.530853 5.066800 4.584802 0.000000 2.719037 2.724250 4.549736 1.359187 5.122417 4.245048 6.057037 7.999946 4.343414 3.651340 4.238125 2.374402 4.983631 4.913051 0.000000 8.629609 5.319469 10.664365 5.766955 2.883737 3.603180 1.388111 2.260060 4.062263 4.846438 3.882534 5.394488 2.484569 5.134128 6.742087 0.000000 8.273999 6.340495 11.304507 5.754581 3.518911 3.033772 1.380868 1.306081 3.113057 4.415672 3.516887 5.466329 2.546272 4.494298 6.979028 2.216736 0.000000 1.749673 4.012846 4.004833 2.397893 6.304489 5.291826 7.301119 9.220152 5.317198 4.469485 5.361334 3.274754 6.173435 5.812199 1.401953 8.076813 8.141220 0.000000 4.009366 1.749556 4.006240 2.414186 5.370127 4.907835 6.285976 8.199140 5.027758 4.564612 4.544698 3.224149 5.350088 5.244203 1.401843 6.694590 7.331693 2.396531 0.000000 9.656201 6.464608 11.799401 6.845400 4.129455 4.519282 2.192223 1.383789 4.688562 5.878534 4.467847 6.578330 3.571921 5.442687 7.864766 1.364784 2.143623 9.179469 7.843029 0.000000 2.714335 4.534813 2.717565 3.677056 7.449763 6.603605 8.498217 10.416384 6.604119 5.809619 6.470072 4.516922 7.398465 6.811965 2.441792 9.160073 9.391301 1.390334 2.785289 10.282314 0.000000 4.531762 2.711386 2.717481 3.687039 6.666214 6.295844 7.632283 9.513160 6.370848 5.883146 5.803442 4.478410 6.717336 6.329503 2.440180 7.951783 8.690099 2.782101 1.390762 9.093653 2.426567 0.000000 4.001397 4.000412 1.753024 4.154902 7.584951 7.009865 8.621646 10.527047 7.035103 6.389076 6.637766 4.986390 7.610832 7.020434 2.796716 9.084346 9.613810 2.389992 2.392032 10.223587 1.390234 1.390109 0.000000 4.448495 4.855554 8.281677 2.673934 4.301545 2.061048 3.940232 5.280151 1.089782 2.472892 2.142126 3.151660 3.344816 2.703272 3.904170 5.119453 4.139923 4.650668 4.822795 5.778262 5.964928 6.102208 6.567928 0.000000 6.177012 5.695643 9.805320 4.139272 4.143819 2.127077 2.939377 3.730643 1.092117 3.251998 2.167609 4.300829 2.957671 2.776958 5.410234 4.153838 2.647263 6.318536 6.111706 4.487592 7.618174 7.445955 8.092301 1.751079 0.000000 3.868104 5.260931 8.297828 2.624638 3.732362 2.080751 4.405517 6.160282 2.618594 1.091291 3.885098 2.146592 3.262965 4.809125 3.864169 5.662381 4.868963 4.407696 4.998402 6.564026 5.791486 6.257784 6.570452 2.167340 3.193985 0.000000 5.014520 5.219827 8.788992 3.332406 2.463916 2.088208 3.866915 5.850713 3.394973 1.091208 4.518168 2.123417 2.524978 5.789846 4.465951 4.976062 4.613299 5.225972 5.308245 6.029302 6.518983 6.584718 7.089056 3.464829 3.942119 1.770410 0.000000 5.242422 2.866317 7.252930 2.557751 4.005030 2.726767 3.601732 5.072665 2.141531 3.473052 1.090775 3.325662 3.243811 2.165643 3.325333 4.189463 4.279689 4.542336 3.480303 5.006306 5.572075 4.735612 5.630719 2.486953 3.052879 3.876469 4.417658 0.000000 6.792918 4.161368 8.958497 4.101284 3.938136 2.852672 2.550080 3.458262 2.165817 4.138296 1.092447 4.497276 2.940453 2.158475 5.034333 3.002015 2.909216 6.258853 5.140707 3.476305 7.327888 6.387561 7.362685 3.051644 2.508973 4.587722 4.887404 1.760414 0.000000 4.463518 2.920107 6.723629 2.087642 2.624433 2.768079 4.250345 6.449145 3.754474 2.161214 4.057214 1.091605 2.942243 5.379791 2.716545 4.904354 5.407264 3.820701 3.087959 6.186646 4.885912 4.327821 5.071681 3.846673 4.728686 3.058664 2.488440 3.382477 4.436997 0.000000 3.133602 4.187618 6.515395 2.085090 3.919660 3.437874 5.484584 7.608701 4.269051 2.148414 4.929333 1.095396 4.095706 6.005370 2.600323 6.390874 6.419804 3.069695 3.575986 7.590534 4.241233 4.623500 4.877072 3.920231 5.181688 2.476737 2.431868 4.348745 5.580040 1.789168 0.000000 6.756141 4.809948 8.442380 4.708593 6.209225 4.700258 5.015457 5.515253 3.476687 5.647915 2.173931 5.715813 5.235174 1.092479 5.255153 5.416994 5.109833 6.185794 5.322037 5.671282 7.022752 6.267043 7.040912 3.715673 3.775395 5.752141 6.628204 2.517099 2.490311 5.892112 6.671365 0.000000 5.386281 5.013901 8.019321 3.841562 6.094369 4.144762 5.228423 6.033104 2.788199 4.783851 2.180479 4.940471 5.091446 1.094579 4.506754 6.017075 5.291027 5.186786 5.017623 6.425791 6.165135 6.023261 6.517223 2.517824 3.151266 4.593225 5.835275 2.517082 3.075473 5.429417 5.749823 1.766365 0.000000 6.896717 5.870561 9.608427 5.001477 6.041276 4.210012 4.556566 4.742944 2.784013 5.268034 2.183012 5.786410 4.891040 1.094591 5.887625 5.258330 4.239223 6.744200 6.299015 5.317917 7.796758 7.411653 8.076315 3.052132 2.591806 5.183071 6.178086 3.082118 2.528233 6.139460 6.719903 1.764467 1.770138 0.000000 8.628188 4.816039 10.201183 5.713933 2.749792 3.957040 2.150101 3.320866 4.581949 5.006957 4.271237 5.282923 2.748151 5.603544 6.534176 1.075887 3.237855 7.904508 6.311052 2.244831 8.891697 7.491267 8.690131 5.569957 4.885469 5.942942 5.093567 4.310014 3.454776 4.601358 6.242064 5.783396 6.438209 5.904013 0.000000 7.973413 6.799325 11.470851 5.725585 3.926751 2.944849 2.156982 2.126071 2.877418 4.211752 3.656097 5.452546 2.876703 4.472194 7.026080 3.245505 1.077429 8.064566 7.571002 3.194208 9.374266 8.948102 9.747196 3.751794 2.137170 4.440084 4.420119 4.510879 3.331575 5.598562 6.327850 5.257065 5.120306 4.088801 4.217754 0.000000 10.629457 7.094709 12.473729 7.774031 5.038096 5.570046 3.247894 2.151917 5.691701 6.919985 5.314997 7.543027 4.589397 6.175750 8.721558 2.199842 3.165882 10.064263 8.579125 1.078479 11.110539 9.768002 10.957239 6.779541 5.484152 7.627204 7.061061 5.816551 4.262434 7.079836 8.561528 6.256978 7.209188 6.027327 2.769831 4.177843 0.000000 2.854620 5.615594 2.867007 4.546166 8.366437 7.438450 9.437114 11.342778 7.407931 6.550744 7.365286 5.333300 8.307855 7.608759 3.418099 10.160145 10.281173 2.150523 3.866067 11.270819 1.080782 3.407212 2.156141 6.671506 8.378805 6.403628 7.224918 6.523655 8.272653 5.796361 4.915690 7.850335 6.866167 8.551697 9.921977 10.191639 12.121720 0.000000 5.612568 2.847773 2.866177 4.560889 7.098946 6.949757 8.018856 9.836275 7.036855 6.666623 6.304387 5.275923 7.209817 6.830455 3.416351 8.159502 9.123168 3.862908 2.149863 9.284658 3.406978 1.080811 2.155615 6.888531 8.100114 7.139718 7.330438 5.222512 6.750936 4.948349 5.493435 6.619893 6.639355 7.921584 7.600940 9.488677 9.861373 4.302446 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4137678 0.0990942 0.0915757 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= 1065 RedAO= T EigKep= 1.20D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.63D-07 NBFU= 1061 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= 1172 1172 1172 1172 1172 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88809807310 -2276.96188708730 -0.073789014207 -2276.96154745480 0.000339632503 -2276.96245041081 -0.000902956006 -2276.96248349349 -0.000033082682 -2276.96248962541 -0.000006131921 -2276.96249162164 -0.000001996234 -2276.96249165863 -0.000000036985 -2276.96249166683 -0.000000008202 -2276.96249166772 -0.000000000893 -2276.96249166753 0.000000000191 -2276.96249166786 -0.000000000332 -2276.96249167 12 2.269633068846e+03 -1.014524301555e+04 3.210007375010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT40115S Thu Dec 9 13:54:35 2021 GINC-DEPAZ20 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF526 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9624917 RMSD=4.290e-09 Dipole=1.0241513,-1.0510762,-0.3189306 Quadrupole=-9.8376441,7.7439471,2.093697,8.3760317,2.528449,-6.1303544 PG=C01 [X(C15H16Cl3N3O2)] 0 1.7088946767 -3.5080447777 0.2450857221 0 1.1640021907 1.8249812457 -0.6568361785 0 5.7529685014 -0.7054462475 -2.0320380704 0 0.288772412 -0.9114417442 0.2043579973 0 -1.8382444805 1.6172045796 2.6703122967 0 -2.3196012309 -0.1478022007 1.3057707293 0 -3.6564302149 1.8109879638 1.2890609992 0 -5.7214114562 2.3390191664 0.6499126185 0 -2.7695747623 -0.6140318991 -0.0293040533 0 -1.2983962514 -0.9413536991 1.9999944834 0 -2.4101983879 0.3115856896 -1.1947220206 0 0.1303070645 -0.6056570257 1.6117655069 0 -2.5297690261 1.0999104688 1.8124329689 0 -2.7676446083 -0.3347081737 -2.5356348872 0 1.5612694572 -0.8419798383 -0.2682036348 0 -3.6725503874 3.1848185031 1.091120127 0 -4.9341611103 1.363623472 1.0169116862 0 2.3553252333 -1.9945567537 -0.3489147628 0 2.1117214728 0.3568428429 -0.7425340197 0 -4.9401205793 3.480728203 0.6808283403 0 3.6367034585 -1.9693437935 -0.8878595794 0 3.3916907446 0.4121525953 -1.2836782656 0 4.1389639645 -0.7581469138 -1.349906554 0 -2.2731361606 -1.571843707 -0.1834793358 0 -3.8432256275 -0.8138274353 -0.0206666972 0 -1.4958510008 -1.9948672924 1.794965204 0 -1.4007908625 -0.7738288821 3.07339393 0 -1.340761496 0.5215035019 -1.149663767 0 -2.9360100869 1.2639810367 -1.0951973031 0 0.3400132851 0.4515437903 1.784830214 0 0.8226379167 -1.2215305808 2.1959484117 0 -2.5187797865 0.3303513434 -3.3658586376 0 -2.2198874858 -1.27089246 -2.6826849226 0 -3.8375252881 -0.5569242563 -2.5997030157 0 -2.7941527576 3.7804931449 1.2675378117 0 -5.2204667672 0.33271836 1.1438654305 0 -5.3428990801 4.443714453 0.4096371835 0 4.225896936 -2.873730879 -0.9428529249 0 3.7919474541 1.3487560578 -1.6452307145