Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization prochloraz CONF401 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-2940699/Gau-30723.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940699/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF401/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 CONF401 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 1.7183 1.7185 1.7229 1.4205 1.3456 1.2035 1.4571 1.4509 1.3607 1.4181 1.3774 1.3624 1.2964 1.3669 1.5227 1.0886 1.0937 1.5156 1.092 1.0882 1.5213 1.0924 1.0942 1.0953 1.0957 1.0913 1.0893 1.0908 1.3928 1.3922 1.3597 1.0765 1.0784 1.3845 1.3848 1.0783 1.3849 1.0804 1.3848 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 115.932 116.1022 117.6688 123.6994 128.7329 124.4465 106.5951 105.6087 111.9983 109.4966 108.6419 110.3298 109.8962 106.3021 112.905 108.2483 111.5497 108.6637 108.9343 106.2867 111.824 108.8543 109.7164 109.9852 109.87 106.44 107.4333 110.6409 110.5056 109.3671 111.0531 107.853 125.0262 119.83 115.1156 111.582 111.2864 111.2901 107.457 107.5404 107.4729 120.6525 121.3145 118.0184 105.1541 122.5965 132.1482 111.9279 121.6651 126.3947 118.4857 119.9146 121.5839 118.8214 119.6526 121.517 110.7007 121.6005 127.6952 118.7325 120.3649 120.9026 118.803 120.3164 120.8805 119.3407 119.319 121.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -169.312 71.366 -48.0172 92.2636 -89.155 96.2239 -141.0563 -25.3535 -101.124 21.5957 137.2986 80.8271 -39.5118 -156.1078 -80.6662 158.9948 42.3988 -8.0704 169.9883 153.1551 -28.7863 129.7689 -48.3986 -44.0249 137.8076 -175.1697 1.5788 -0.5074 176.2412 176.0584 -5.1381 1.1068 179.9103 -1.2055 -179.9403 0.8623 -178.4982 -178.0851 60.1935 -55.9144 59.6692 -62.0522 -178.16 -57.2313 -178.9527 64.9394 65.8072 -174.0587 -55.1436 -174.0919 -53.9578 64.9573 -58.6995 61.4346 -179.6502 60.3475 -179.6297 -59.7839 -178.5844 -58.5616 61.2842 -61.7352 58.2876 178.1334 -0.6731 177.876 -179.3002 -0.7511 1.0575 -177.8501 179.675 0.7675 -0.2024 179.1093 -176.5071 2.8046 179.1189 -0.9489 0.5903 -179.4776 -179.5221 0.5663 -0.6234 179.4649 179.9439 -0.4324 0.0122 179.6358 -179.9273 0.4489 -0.0162 -179.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2449.2967742569 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= 1.18D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.49D-07 NBFU= 624 Berny optimization. local minimum Step number 33 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00405 0.00429 0.00484 0.00539 0.00626 0.01059 0.01409 0.01948 0.02228 0.02245 0.02260 0.02273 0.02287 0.02290 0.02291 0.02293 0.02319 0.02366 0.02475 0.02509 0.02652 0.03018 0.03738 0.04253 0.04729 0.04924 0.05210 0.05341 0.05521 0.05549 0.05595 0.05714 0.05806 0.05855 0.07107 0.08247 0.09591 0.09679 0.10965 0.12062 0.12959 0.13062 0.14150 0.15737 0.15925 0.15996 0.15999 0.16005 0.16007 0.16049 0.16097 0.20896 0.21615 0.22216 0.22228 0.23292 0.23491 0.23588 0.24068 0.24229 0.24743 0.24858 0.24974 0.25010 0.25169 0.26210 0.28063 0.29689 0.29821 0.30468 0.31134 0.31275 0.33464 0.33530 0.33954 0.34221 0.34370 0.34478 0.34557 0.34643 0.34684 0.34753 0.34883 0.34975 0.35463 0.35950 0.35984 0.36174 0.36217 0.36441 0.36496 0.38165 0.38546 0.41906 0.43672 0.43774 0.44972 0.46690 0.47712 0.47800 0.48191 0.50063 0.50943 0.51549 0.54249 0.55724 0.58475 0.64845 0.69290 1.03205 -1.44082413e-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 3.30124 3.30489 3.31347 2.72083 2.57166 2.29295 2.78924 2.77106 2.58774 2.70539 2.62667 2.59860 2.47137 2.61055 2.89109 2.06523 2.06482 2.87539 2.06480 2.05491 2.89221 2.06488 2.07044 2.06992 2.06975 2.06945 2.06460 2.06756 2.64806 2.64705 2.58310 2.03424 2.03747 2.62790 2.62799 2.03884 2.62726 2.04238 2.62746 2.04237 2.02249 2.04028 2.01407 2.15523 2.25973 2.16215 1.85939 1.84256 1.96338 1.90703 1.87447 1.92244 1.91702 1.87696 1.97035 1.88861 1.92875 1.90925 1.88886 1.87576 1.94853 1.89484 1.90171 1.92015 1.92534 1.87134 1.85866 1.91590 1.91224 1.92258 1.94764 1.90631 2.16671 2.09241 2.02377 1.94526 1.93860 1.93763 1.87918 1.88104 1.87931 2.10586 2.12076 2.05528 1.83786 2.12843 2.31530 1.95247 2.11335 2.21718 2.07052 2.08784 2.12475 2.07814 2.08095 2.12407 1.93227 2.12022 2.23059 2.06915 2.10157 2.11246 2.06997 2.10156 2.11165 2.08026 2.07977 2.12315 -2.98021 1.22202 -0.87130 1.64665 -1.55053 2.16970 -1.97268 0.05830 -1.35976 0.78105 2.81202 1.30475 -0.81094 -2.86033 -1.41477 2.75273 0.70334 -0.06437 3.05076 2.66088 -0.50717 2.30276 -0.81357 -0.76317 2.40368 -3.08455 0.00367 -0.00846 3.07976 3.09944 -0.06176 0.01875 3.14074 -0.02055 -3.14112 0.01485 -3.11210 3.13135 1.01167 -1.02098 0.99924 -1.12045 3.13009 -1.06499 3.09851 1.06586 1.19889 -3.00770 -0.88716 -2.98036 -0.90376 1.21677 -0.94166 1.13494 -3.02771 1.04208 3.13755 -1.05509 -3.13614 -1.04067 1.04987 -1.07512 1.02035 3.11090 -0.04151 3.08735 -3.12955 -0.00069 0.04684 -3.08703 3.13439 0.00053 -0.00366 3.12213 -3.08366 0.04213 3.13042 -0.00732 0.00168 -3.13605 -3.13523 0.00211 -0.00138 3.13597 3.14133 -0.00257 -0.00414 3.13514 -3.14148 0.00242 0.00439 -3.13490 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 3.30125 3.30489 3.31348 2.72082 2.57166 2.29295 2.78925 2.77108 2.58774 2.70541 2.62666 2.59860 2.47137 2.61055 2.89108 2.06523 2.06482 2.87539 2.06479 2.05491 2.89222 2.06488 2.07044 2.06993 2.06975 2.06945 2.06460 2.06756 2.64806 2.64705 2.58310 2.03425 2.03747 2.62790 2.62799 2.03884 2.62726 2.04238 2.62746 2.04237 2.02249 2.04027 2.01407 2.15523 2.25973 2.16216 1.85939 1.84254 1.96338 1.90703 1.87448 1.92243 1.91702 1.87696 1.97036 1.88861 1.92873 1.90925 1.88886 1.87576 1.94852 1.89484 1.90172 1.92015 1.92534 1.87135 1.85866 1.91591 1.91224 1.92258 1.94766 1.90630 2.16672 2.09240 2.02377 1.94526 1.93860 1.93764 1.87918 1.88104 1.87931 2.10586 2.12076 2.05529 1.83786 2.12843 2.31531 1.95248 2.11335 2.21716 2.07052 2.08784 2.12475 2.07815 2.08094 2.12407 1.93228 2.12021 2.23058 2.06915 2.10157 2.11246 2.06997 2.10155 2.11166 2.08026 2.07977 2.12315 -2.98031 1.22192 -0.87139 1.64674 -1.55044 2.16962 -1.97277 0.05821 -1.35985 0.78095 2.81193 1.30475 -0.81095 -2.86034 -1.41476 2.75272 0.70334 -0.06438 3.05079 2.66086 -0.50715 2.30278 -0.81360 -0.76328 2.40353 -3.08461 0.00359 -0.00841 3.07979 3.09951 -0.06167 0.01872 3.14073 -0.02055 -3.14113 0.01489 -3.11208 3.13137 1.01169 -1.02096 0.99927 -1.12042 3.13012 -1.06496 3.09854 1.06589 1.19884 -3.00774 -0.88720 -2.98040 -0.90379 1.21674 -0.94169 1.13492 -3.02773 1.04212 3.13759 -1.05505 -3.13611 -1.04064 1.04991 -1.07508 1.02039 3.11094 -0.04152 3.08736 -3.12956 -0.00068 0.04683 -3.08704 3.13438 0.00052 -0.00371 3.12210 -3.08369 0.04212 3.13044 -0.00731 0.00168 -3.13606 -3.13522 0.00212 -0.00137 3.13597 3.14132 -0.00257 -0.00414 3.13515 -3.14147 0.00242 0.00439 -3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000411 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.501071e-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 1.7469 1.7489 1.7534 1.4398 1.3609 1.2134 1.476 1.4664 1.3694 1.4316 1.39 1.3751 1.3078 1.3814 1.5299 1.0929 1.0927 1.5216 1.0926 1.0874 1.5305 1.0927 1.0956 1.0954 1.0953 1.0951 1.0925 1.0941 1.4013 1.4008 1.3669 1.0765 1.0782 1.3906 1.3907 1.0789 1.3903 1.0808 1.3904 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 22 115.88 116.8992 115.3977 123.4856 129.4731 123.882 106.5352 105.5707 112.4933 109.265 107.399 110.1477 109.837 107.5417 112.8927 108.2092 110.509 109.3918 108.2237 107.4731 111.6424 108.5665 108.96 110.0163 110.3141 107.2201 106.4934 109.7732 109.5635 110.1556 111.5918 109.2236 124.1433 119.8861 115.9534 111.4551 111.0736 111.0182 107.669 107.7754 107.6768 120.6571 121.5105 117.759 105.3019 121.9503 132.6569 111.8681 121.086 127.0349 118.6322 119.6245 121.7393 119.0689 119.2294 121.7002 110.7111 121.4796 127.8031 118.5535 120.411 121.0351 118.6004 120.4103 120.9888 119.1903 119.1622 121.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -170.7534 70.0168 -49.9219 94.346 -88.839 124.3145 -113.0263 3.3402 -77.9086 44.7506 161.117 74.7567 -46.4633 -163.8846 -81.0603 157.7198 40.2984 -3.6883 174.7956 152.4571 -29.0589 131.9385 -46.6143 -43.7263 137.7209 -176.7315 0.2105 -0.4849 176.4571 177.5846 -3.5384 1.0743 179.9513 -1.1775 -179.9727 0.8509 -178.31 179.4134 57.9644 -58.4976 57.2522 -64.1968 179.3412 -61.0196 177.5315 61.0694 68.6911 -172.3286 -50.8308 -170.7621 -51.7818 69.716 -53.9532 65.0272 -173.475 59.707 179.7685 -60.452 -179.6877 -59.6262 60.1533 -61.5997 58.4619 178.2414 -2.3781 176.8923 -179.3098 -0.0394 2.6836 -176.8736 179.5876 0.0303 -0.2094 178.8849 -176.6807 2.4137 179.3599 -0.4192 0.0965 -179.6826 -179.6354 0.1212 -0.0789 179.6777 179.9851 -0.1473 -0.2372 179.6304 -179.9936 0.1387 0.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493320102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.068542 1.092685 5.092784 2.850279 2.163613 6.535231 4.635554 5.153390 6.548693 7.846047 5.880798 7.826692 8.953000 8.923403 2.506396 3.051694 4.211136 4.623258 0.000000 5.996247 8.126175 10.928478 5.598366 3.864687 2.731645 4.537909 6.698873 2.151794 3.581908 1.095631 4.784376 3.529541 2.169588 6.731259 4.773403 5.855651 7.012028 7.899653 6.133199 8.332140 9.100454 9.270391 3.061128 2.488421 3.267497 4.172397 1.761591 0.000000 4.465122 2.951240 6.752802 2.083240 5.223593 3.425449 4.444599 5.642916 4.101949 2.159541 5.462046 1.095356 4.264851 6.431838 2.734948 4.762201 5.062084 3.836533 3.119001 5.474884 4.906741 4.361370 5.099009 4.452790 3.672466 2.433938 2.498173 6.025433 5.489291 0.000000 3.128261 4.184951 6.498175 2.080559 4.219902 2.711001 4.277737 5.889555 2.879089 2.177473 4.379319 1.095264 3.569285 5.136500 2.588390 5.017984 4.957250 3.054870 3.567459 5.919686 4.224206 4.612622 4.860448 2.927931 2.480831 2.569818 3.053358 4.961524 4.716319 1.785896 0.000000 6.086920 9.032963 10.848933 6.510298 5.057621 4.175322 6.369372 8.590845 2.797379 4.929812 2.183523 5.550637 5.062488 1.095105 7.297346 6.937002 7.536590 7.235982 8.486066 8.268940 8.343809 9.460854 9.377395 3.108682 2.601620 4.533795 5.857798 3.082045 2.537912 6.225785 4.972232 0.000000 6.794739 10.079198 11.940981 7.359814 4.974071 4.666592 6.456974 8.627386 3.485545 5.727250 2.176818 6.604246 5.203777 1.092539 8.255841 6.969271 7.612418 8.152302 9.534503 8.277865 9.313494 10.558466 10.439040 3.765991 3.780571 5.464930 6.485341 2.512513 2.511229 7.394820 6.182348 1.766120 0.000000 5.344633 9.242235 10.455686 6.439741 4.188931 4.165791 6.010774 8.162099 2.796207 5.294957 2.177308 5.825079 4.607962 1.094107 7.124063 6.831875 6.996359 6.797280 8.443820 8.072013 7.850390 9.328708 9.045721 2.573491 3.155707 5.257166 6.184535 2.515813 3.082479 6.710667 5.216636 1.768584 1.765401 0.000000 6.185220 6.210638 10.196640 4.394369 3.883075 2.994059 2.162044 3.319735 4.283243 3.049042 4.534097 4.342390 2.876137 6.058265 5.722513 1.076476 3.240807 6.537171 6.541606 2.240845 7.885547 7.889163 8.461928 5.005591 4.798840 3.471513 2.335235 4.353683 4.166491 4.831993 5.130100 6.493434 6.500273 6.603498 0.000000 3.697961 5.545261 7.376996 3.391016 2.823242 3.905843 2.141137 2.138067 4.961420 4.406325 5.807711 4.505806 2.743536 7.045601 3.938471 3.241238 1.078182 4.078499 4.911795 3.197174 5.113453 5.807612 5.875151 4.757083 5.728284 5.472642 4.186162 5.356946 6.263233 5.333100 4.973353 7.651483 7.756898 6.922519 4.216688 0.000000 7.269100 6.225464 10.288223 5.286302 5.440566 5.212898 3.247432 2.151520 6.646502 5.055664 7.096346 5.837515 4.627589 8.623272 6.327027 2.200096 3.165776 7.235053 6.784389 1.078907 8.377066 7.986218 8.693121 7.126513 7.198485 5.719282 4.080836 6.750855 6.874131 6.153911 6.799142 9.118090 9.094278 9.013066 2.758546 4.184712 0.000000 2.862008 5.615431 2.867149 4.547813 6.158833 6.474721 6.726809 7.315176 6.593977 6.531808 7.960272 5.327052 6.284546 8.423881 3.415477 7.921818 6.365753 2.150238 3.866597 8.206930 1.080781 3.408408 2.156466 5.820713 6.703855 7.316889 7.012614 8.079498 8.734881 5.815765 4.899831 8.535814 9.448653 7.876267 8.592659 5.573085 9.146444 0.000000 5.612362 2.854251 2.865782 4.556922 8.078475 7.454282 7.364275 7.307974 8.131293 6.668001 9.642381 5.288104 7.545613 10.484350 3.414680 7.976052 6.967059 3.865527 2.150267 7.924094 3.408077 1.080777 2.156078 7.888024 7.955349 7.325355 6.700379 9.939185 10.002530 4.986990 5.486150 10.398261 11.538680 10.346968 8.599148 6.670864 8.504698 4.303363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928231 0.1269792 0.1087655 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= 634 634 634 634 634 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 2429.5913437050 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 -0.0488502734 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2440.7411815366 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 -0.0497371160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2428.7857760356 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 -0.0489633735 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.8671841675 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 -0.0493578499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.8623470296 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 -0.0493303519 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2435.7608420387 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 -0.0494175035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.2640824696 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 -0.0494699147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.0437652808 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 -0.0494655161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.2593450558 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 -0.0495067635 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.8674228607 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 -0.0495715976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2438.1205590048 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 -0.0497263834 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.0868409012 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 -0.0495024343 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2437.1086032335 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 -0.0498507838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2435.9496153540 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 -0.0495159020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2435.7395794602 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 -0.0495290065 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.1239803030 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 -0.0496131380 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.6531689444 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 -0.0496776249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2438.5870670780 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 -0.0498023438 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.7907781161 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 -0.0496637951 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2436.4899741667 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 -0.0496471968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2450.9407404427 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 -0.0504743467 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2437.0989148845 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 -0.0496295225 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2435.7790233502 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 -0.0496836261 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.5866698755 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 -0.0495902589 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.0969638371 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 -0.0495234918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2433.3916862387 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 -0.0494665365 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2433.6409871605 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 -0.0494689184 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2433.8214435811 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 -0.0494759535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.0129250926 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 -0.0494854769 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.2018876087 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 -0.0494971027 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.2350440790 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 -0.0494994146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.2429081590 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 -0.0494995177 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= 8.70D-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= 633 632 632 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.26926810341 -2276.44171533620 -0.172447232785 -2276.79081129754 -0.349095961346 -2276.84362859754 -0.052817299993 -2276.87709469292 -0.033466095380 -2276.87788804718 -0.000793354262 -2276.87797321305 -0.000085165877 -2276.87798026422 -0.000007051166 -2276.87798146175 -0.000001197530 -2276.87798165220 -0.000000190452 -2276.87798165679 -0.000000004591 -2276.87798165810 -0.000000001308 -2276.87798165792 0.000000000184 -2276.87798165812 -0.000000000206 -2276.87798165803 0.000000000089 -2276.87798165804 -0.000000000004 -2276.87798166 16 2.270633982524e+03 -1.026710900859e+04 3.270349602165e+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. -3.19995702e-01 -1.31736942e+00 2.16791569e+00 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 -0.011623662 -0.005824634 -0.006172708 0.000028725 0.008508180 0.012372626 0.013098530 -0.002810983 -0.006115120 -0.009467099 0.008051211 -0.000541344 -0.004708493 -0.005430739 -0.015588054 -0.000743964 -0.000324917 0.000997029 -0.000374964 -0.003361843 0.000664418 0.005840287 0.013626587 -0.003885067 0.001015543 -0.007261002 -0.001444018 0.000977496 0.002518419 0.008943743 -0.002590001 0.000918733 0.001313658 -0.001068364 -0.007099190 0.008270957 0.001066545 0.000279902 0.005695441 -0.001601249 -0.003093899 -0.000083086 0.005482421 -0.002992416 -0.000933938 -0.006857055 -0.000365672 0.009324643 0.007545332 -0.005488062 -0.013290286 0.004858218 0.001947026 -0.000289087 0.002082710 -0.001818629 -0.005266006 -0.003945147 0.009021024 0.008780921 0.000750599 -0.003335722 -0.004010601 0.004573951 0.001625522 0.002413985 -0.006072074 0.001516073 0.002559728 -0.000134888 0.001458943 -0.001286198 0.000536479 -0.000145976 0.000528015 -0.000519827 -0.000876110 0.000651738 0.000596868 0.000193790 -0.001640862 -0.000525223 0.001385783 -0.001064823 0.000598362 0.000724473 0.001451899 0.001292520 0.001335414 0.000166851 0.000320299 0.000288855 -0.002221532 0.001818606 -0.001176138 0.001149235 -0.002110288 -0.000305817 0.000969201 0.000101981 -0.000387925 -0.002309654 0.000193684 -0.000740561 -0.000350870 -0.000449332 -0.001123479 0.000123567 -0.000322895 0.000521314 0.000393286 -0.000062015 -0.000206732 -0.000443545 0.000397384 0.000249198 0.000165857 0.015588054 0.004610434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88208190501 -2276.88208256952 -0.000000664509 -2276.88208257359 -0.000000004070 -2276.88208257632 -0.000000002727 -2276.88208257660 -0.000000000286 -2276.88208257683 -0.000000000228 -2276.88208257672 0.000000000108 -2276.88208257686 -0.000000000136 -2276.88208257683 0.000000000029 -2276.88208258 9 2.269951372833e+03 -1.023656448191e+04 3.255537617861e+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) PT295358S Fri Dec 10 00:32:00 2021 -2.40140826e-01 -1.06694725e+00 2.26597745e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8820826 3.428E-9 2.071E-6 1.0167505,-6.1770329,5.1602824,4.1680258,-9.0321793,2.4320537 C01 [X(C15H16Cl3N3O2)] 0.1545972 -1.6631901 1.8816473 0.000001097 0.000000563 -0.000000423 0.000000382 -0.000000570 0.000000409 0.000001063 0.000000157 -0.000001848 -0.000002275 -0.000002428 -0.000002031 0.000000965 0.000000997 -0.000001768 -0.000003741 0.000002568 -0.000003200 -0.000002268 0.000006009 -0.000004772 0.000003043 0.000005987 0.000002357 -0.000000690 -0.000002162 -0.000000261 0.000004093 0.000000102 0.000002077 0.000000682 0.000001749 -0.000000023 -0.000000152 -0.000000536 0.000001366 -0.000005765 -0.000004376 0.000005783 0.000000316 -0.000000625 -0.000000374 0.000002903 0.000001750 0.000002164 0.000002463 -0.000003081 0.000003826 -0.000000135 -0.000002314 0.000007824 0.000000170 0.000000579 -0.000002714 -0.000003062 -0.000001078 0.000000395 -0.000000460 -0.000000832 -0.000003819 -0.000001618 0.000000426 -0.000000892 0.000001624 -0.000001461 -0.000002490 -0.000001715 0.000002561 0.000002030 -0.000000898 -0.000000197 -0.000000051 0.000000231 -0.000000788 -0.000001355 -0.000000015 -0.000001047 -0.000000207 0.000000939 -0.000001175 -0.000000691 0.000000037 0.000000163 0.000000069 0.000000499 -0.000001306 -0.000000353 0.000001085 -0.000000940 0.000000385 0.000001955 0.000000618 -0.000000604 -0.000000114 -0.000000374 -0.000001005 -0.000000233 -0.000000112 -0.000001114 -0.000000046 0.000000159 -0.000001196 0.000001211 -0.000001704 0.000001505 -0.000000804 0.000001901 0.000000831 -0.000000360 -0.000000338 0.000001247 -0.000000218 0.000001091 -0.000001035 -0.000000186 0.000000061 -0.000000045 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-DEPAZ12 PAULAPLA Optimization prochloraz CONF401 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 CONF401 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/CONF401/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 1.7469 1.7489 1.7534 1.4398 1.3609 1.2134 1.476 1.4664 1.3694 1.4316 1.39 1.3751 1.3078 1.3814 1.5299 1.0929 1.0927 1.5216 1.0926 1.0874 1.5305 1.0927 1.0956 1.0954 1.0953 1.0951 1.0925 1.0941 1.4013 1.4008 1.3669 1.0765 1.0782 1.3906 1.3907 1.0789 1.3903 1.0808 1.3904 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 22 115.88 116.8992 115.3977 123.4856 129.4731 123.882 106.5352 105.5707 112.4933 109.265 107.399 110.1477 109.837 107.5417 112.8927 108.2092 110.509 109.3918 108.2237 107.4731 111.6424 108.5665 108.96 110.0163 110.3141 107.2201 106.4934 109.7732 109.5635 110.1556 111.5918 109.2236 124.1433 119.8861 115.9534 111.4551 111.0736 111.0182 107.669 107.7754 107.6768 120.6571 121.5105 117.759 105.3019 121.9503 132.6569 111.8681 121.086 127.0349 118.6322 119.6245 121.7393 119.0689 119.2294 121.7002 110.7111 121.4796 127.8031 118.5535 120.411 121.0351 118.6004 120.4103 120.9888 119.1903 119.1622 121.6474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -170.7534 70.0168 -49.9219 94.346 -88.839 124.3145 -113.0263 3.3402 -77.9086 44.7506 161.117 74.7567 -46.4633 -163.8846 -81.0603 157.7198 40.2984 -3.6883 174.7956 152.4571 -29.0589 131.9385 -46.6143 -43.7263 137.7209 -176.7315 0.2105 -0.4849 176.4571 177.5846 -3.5384 1.0743 179.9513 -1.1775 -179.9727 0.8509 -178.31 179.4134 57.9644 -58.4976 57.2522 -64.1968 179.3412 -61.0196 177.5315 61.0694 68.6911 -172.3286 -50.8308 -170.7621 -51.7818 69.716 -53.9532 65.0272 -173.475 59.707 179.7685 -60.452 -179.6877 -59.6262 60.1533 -61.5997 58.4619 178.2414 -2.3781 176.8923 -179.3098 -0.0394 2.6836 -176.8736 179.5876 0.0303 -0.2094 178.8849 -176.6807 2.4137 179.3599 -0.4192 0.0965 -179.6826 -179.6354 0.1212 -0.0789 179.6777 179.9851 -0.1473 -0.2372 179.6304 -179.9936 0.1387 0.2513 -179.6164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00221 0.00304 0.00339 0.00491 0.00526 0.00829 0.00925 0.01148 0.01278 0.01462 0.01716 0.01728 0.01942 0.02043 0.02208 0.02312 0.02450 0.02542 0.02679 0.02970 0.03030 0.03160 0.03632 0.03909 0.04322 0.04440 0.04548 0.04593 0.04759 0.04940 0.05126 0.05205 0.05693 0.05969 0.06998 0.07442 0.08356 0.08580 0.09863 0.09947 0.10584 0.10606 0.11295 0.11449 0.11821 0.12160 0.12303 0.13708 0.13782 0.14031 0.14476 0.15960 0.16050 0.16184 0.16229 0.17791 0.18292 0.18464 0.19828 0.20478 0.21889 0.22265 0.22718 0.22800 0.23242 0.23816 0.23905 0.25167 0.25616 0.25788 0.26221 0.26823 0.27723 0.29290 0.30699 0.31198 0.32268 0.32507 0.32530 0.32825 0.32889 0.33193 0.33246 0.33449 0.33756 0.33879 0.34155 0.34725 0.34808 0.35434 0.36322 0.36502 0.36585 0.36846 0.37230 0.37445 0.39505 0.39733 0.41469 0.43116 0.43388 0.44060 0.46106 0.46380 0.47326 0.49691 0.52234 0.53921 0.57781 0.82902 Angle between quadratic step and forces= 71.17 degrees. 1 2 0.00012257 0.00000002 0.00000000 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 3.30124 3.30489 3.31347 2.72083 2.57166 2.29295 2.78924 2.77106 2.58774 2.70539 2.62667 2.59860 2.47137 2.61055 2.89109 2.06523 2.06482 2.87539 2.06480 2.05491 2.89221 2.06488 2.07044 2.06992 2.06975 2.06945 2.06460 2.06756 2.64806 2.64705 2.58310 2.03424 2.03747 2.62790 2.62799 2.03884 2.62726 2.04238 2.62746 2.04237 2.02249 2.04028 2.01407 2.15523 2.25973 2.16215 1.85939 1.84256 1.96338 1.90703 1.87447 1.92244 1.91702 1.87696 1.97035 1.88861 1.92875 1.90925 1.88886 1.87576 1.94853 1.89484 1.90171 1.92015 1.92534 1.87134 1.85866 1.91590 1.91224 1.92258 1.94764 1.90631 2.16671 2.09241 2.02377 1.94526 1.93860 1.93763 1.87918 1.88104 1.87931 2.10586 2.12076 2.05528 1.83786 2.12843 2.31530 1.95247 2.11335 2.21718 2.07052 2.08784 2.12475 2.07814 2.08095 2.12407 1.93227 2.12022 2.23059 2.06915 2.10157 2.11246 2.06997 2.10156 2.11165 2.08026 2.07977 2.12315 -2.98021 1.22202 -0.87130 1.64665 -1.55053 2.16970 -1.97268 0.05830 -1.35976 0.78105 2.81202 1.30475 -0.81094 -2.86033 -1.41477 2.75273 0.70334 -0.06437 3.05076 2.66088 -0.50717 2.30276 -0.81357 -0.76317 2.40368 -3.08455 0.00367 -0.00846 3.07976 3.09944 -0.06176 0.01875 3.14074 -0.02055 -3.14112 0.01485 -3.11210 3.13135 1.01167 -1.02098 0.99924 -1.12045 3.13009 -1.06499 3.09851 1.06586 1.19889 -3.00770 -0.88716 -2.98036 -0.90376 1.21677 -0.94166 1.13494 -3.02771 1.04208 3.13755 -1.05509 -3.13614 -1.04067 1.04987 -1.07512 1.02035 3.11090 -0.04151 3.08735 -3.12955 -0.00069 0.04684 -3.08703 3.13439 0.00053 -0.00366 3.12213 -3.08366 0.04213 3.13042 -0.00732 0.00168 -3.13605 -3.13523 0.00211 -0.00138 3.13597 3.14133 -0.00257 -0.00414 3.13514 -3.14148 0.00242 0.00439 -3.13490 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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-0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 -0.00014 -0.00014 0.00017 0.00017 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00003 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00015 -0.00018 -0.00007 -0.00007 0.00005 0.00005 0.00007 0.00010 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 -0.00014 -0.00014 0.00017 0.00017 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00003 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00015 -0.00018 -0.00007 -0.00007 0.00005 0.00005 0.00007 0.00010 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 3.30124 3.30489 3.31348 2.72083 2.57166 2.29295 2.78925 2.77107 2.58774 2.70541 2.62666 2.59859 2.47138 2.61054 2.89108 2.06523 2.06482 2.87539 2.06480 2.05491 2.89222 2.06488 2.07044 2.06992 2.06975 2.06945 2.06460 2.06756 2.64806 2.64705 2.58310 2.03425 2.03747 2.62790 2.62799 2.03884 2.62726 2.04238 2.62746 2.04237 2.02249 2.04027 2.01407 2.15522 2.25971 2.16217 1.85939 1.84255 1.96337 1.90703 1.87447 1.92244 1.91702 1.87695 1.97036 1.88861 1.92873 1.90925 1.88885 1.87577 1.94853 1.89484 1.90172 1.92015 1.92534 1.87135 1.85865 1.91592 1.91223 1.92257 1.94767 1.90630 2.16672 2.09240 2.02376 1.94526 1.93860 1.93763 1.87918 1.88104 1.87931 2.10585 2.12077 2.05529 1.83786 2.12843 2.31531 1.95247 2.11336 2.21716 2.07052 2.08784 2.12475 2.07815 2.08094 2.12407 1.93228 2.12021 2.23058 2.06915 2.10157 2.11246 2.06997 2.10155 2.11166 2.08026 2.07977 2.12315 -2.98037 1.22188 -0.87144 1.64682 -1.55036 2.16964 -1.97275 0.05823 -1.35984 0.78096 2.81194 1.30472 -0.81099 -2.86038 -1.41478 2.75270 0.70331 -0.06437 3.05079 2.66086 -0.50716 2.30275 -0.81361 -0.76331 2.40351 -3.08462 0.00360 -0.00842 3.07981 3.09951 -0.06166 0.01871 3.14073 -0.02054 -3.14113 0.01487 -3.11208 3.13135 1.01166 -1.02099 0.99924 -1.12045 3.13009 -1.06499 3.09851 1.06586 1.19880 -3.00779 -0.88725 -2.98044 -0.90384 1.21670 -0.94173 1.13487 -3.02777 1.04214 3.13761 -1.05503 -3.13609 -1.04062 1.04993 -1.07506 1.02041 3.11096 -0.04153 3.08735 -3.12956 -0.00068 0.04681 -3.08704 3.13437 0.00052 -0.00370 3.12209 -3.08371 0.04209 3.13045 -0.00730 0.00169 -3.13606 -3.13520 0.00213 -0.00136 3.13597 3.14132 -0.00258 -0.00414 3.13515 -3.14148 0.00242 0.00440 -3.13489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000423 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.007731e-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 1.7469 1.7489 1.7534 1.4398 1.3609 1.2134 1.476 1.4664 1.3694 1.4316 1.39 1.3751 1.3078 1.3814 1.5299 1.0929 1.0927 1.5216 1.0926 1.0874 1.5305 1.0927 1.0956 1.0954 1.0953 1.0951 1.0925 1.0941 1.4013 1.4008 1.3669 1.0765 1.0782 1.3906 1.3907 1.0789 1.3903 1.0808 1.3904 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 22 115.88 116.8992 115.3977 123.4856 129.4731 123.882 106.5352 105.5707 112.4933 109.265 107.399 110.1477 109.837 107.5417 112.8927 108.2092 110.509 109.3918 108.2237 107.4731 111.6424 108.5665 108.96 110.0163 110.3141 107.2201 106.4934 109.7732 109.5635 110.1556 111.5918 109.2236 124.1433 119.8861 115.9534 111.4551 111.0736 111.0182 107.669 107.7754 107.6768 120.6571 121.5105 117.759 105.3019 121.9503 132.6569 111.8681 121.086 127.0349 118.6322 119.6245 121.7393 119.0689 119.2294 121.7002 110.7111 121.4796 127.8031 118.5535 120.411 121.0351 118.6004 120.4103 120.9888 119.1903 119.1622 121.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -170.7534 70.0168 -49.9219 94.346 -88.839 124.3145 -113.0263 3.3402 -77.9086 44.7506 161.117 74.7567 -46.4633 -163.8846 -81.0603 157.7198 40.2984 -3.6883 174.7956 152.4571 -29.0589 131.9385 -46.6143 -43.7263 137.7209 -176.7315 0.2105 -0.4849 176.4571 177.5846 -3.5384 1.0743 179.9513 -1.1775 -179.9727 0.8509 -178.31 179.4134 57.9644 -58.4976 57.2522 -64.1968 179.3412 -61.0196 177.5315 61.0694 68.6911 -172.3286 -50.8308 -170.7621 -51.7818 69.716 -53.9532 65.0272 -173.475 59.707 179.7685 -60.452 -179.6877 -59.6262 60.1533 -61.5997 58.4619 178.2414 -2.3781 176.8923 -179.3098 -0.0394 2.6836 -176.8736 179.5876 0.0303 -0.2094 178.8849 -176.6807 2.4137 179.3599 -0.4192 0.0965 -179.6826 -179.6354 0.1212 -0.0789 179.6777 179.9851 -0.1473 -0.2372 179.6304 -179.9936 0.1387 0.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2434.2429081590 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 -0.0494995177 0.000000 5.425286 0.000000 5.425945 5.421176 0.000000 2.955169 2.985204 5.905602 0.000000 3.378565 6.782161 8.555655 3.866542 0.000000 3.826282 5.652872 8.488956 2.937570 2.283117 0.000000 4.338778 5.504118 8.536666 3.133656 2.291935 2.375013 0.000000 5.554086 5.556957 8.650765 4.135874 4.138156 4.534028 2.222827 0.000000 3.905317 6.624781 8.830615 3.879803 2.704588 1.476002 3.710105 5.900323 0.000000 4.289610 4.557278 8.116576 2.373229 3.585884 1.466380 2.875455 4.655375 2.507444 0.000000 5.192055 8.025450 10.308391 5.292823 3.190625 2.499395 4.373338 6.582162 1.529897 3.635434 0.000000 3.558330 3.494163 6.701760 1.439802 4.160656 2.490268 3.639772 5.084874 3.187277 1.521590 4.613183 0.000000 3.579885 5.910264 8.413736 3.090941 1.213375 1.369374 1.431631 3.584062 2.405733 2.498243 3.132240 3.269438 0.000000 5.806569 9.107007 10.876159 6.393674 4.317545 3.851474 5.818870 8.023857 2.531826 4.881769 1.530494 5.624628 4.491308 0.000000 2.713207 2.720508 4.545880 1.360865 4.725711 4.126507 4.283248 4.957112 4.821915 3.637876 6.304453 2.373914 4.192580 7.234058 0.000000 5.633930 5.744244 9.493213 3.900157 3.506040 3.057276 1.389973 2.261078 4.460906 3.172687 4.920307 4.197871 2.551794 6.443442 5.144889 0.000000 4.353962 5.404576 8.029003 3.360507 2.920635 3.567279 1.375121 1.307792 4.823969 3.940676 5.580217 4.312274 2.476999 6.951922 4.200783 2.216069 0.000000 1.746943 4.011632 4.005451 2.400061 4.635562 4.545675 4.816687 5.592947 4.932574 4.448680 6.384381 3.267806 4.456962 7.116907 1.401291 5.919580 4.641286 0.000000 4.005659 1.748873 4.005667 2.409709 6.059799 5.316635 5.310853 5.587505 6.078390 4.559711 7.567166 3.232294 5.439139 8.506719 1.400760 5.959751 5.099880 2.398787 0.000000 6.225647 5.760740 9.531055 4.412784 4.396898 4.284379 2.191645 1.381444 5.713831 4.264891 6.238841 5.020115 3.598457 7.751545 5.478995 1.366915 2.142105 6.297012 6.091462 0.000000 2.717970 4.534673 2.717572 3.677568 5.883384 5.925682 6.124459 6.656839 6.217531 5.792425 7.659593 4.512142 5.808860 8.267887 2.438784 7.222777 5.787342 1.390625 2.785827 7.478702 0.000000 4.531626 2.714360 2.717277 3.683589 7.073162 6.542690 6.524774 6.652133 7.171072 5.878927 8.681495 4.485840 6.601389 9.504312 2.437896 7.256030 6.165496 2.784760 1.390670 7.304283 2.427877 0.000000 4.003110 4.001877 1.753415 4.152338 6.977109 6.777612 6.851754 7.110291 7.208941 6.377726 8.700815 4.986568 6.735565 9.377883 2.792465 7.789450 6.442977 2.390596 2.391309 7.904990 1.390285 1.390394 0.000000 3.111658 6.744949 8.247119 3.884647 2.473276 2.106511 3.976108 6.064009 1.092873 3.174896 2.164893 3.449627 2.580162 2.757205 4.584084 4.983252 4.861293 4.390011 5.921861 6.120661 5.587095 6.870258 6.707022 0.000000 4.271080 6.438222 8.754537 3.980576 3.730338 2.082546 4.448696 6.577546 1.092658 2.481293 2.160792 2.950728 3.281850 2.782138 4.842769 5.067769 5.564111 5.048041 5.975564 6.319917 6.273405 7.049889 7.157119 1.762980 0.000000 5.118216 5.143183 8.839714 3.321981 4.363495 2.084585 3.804284 5.606474 2.656378 1.092643 3.558618 2.147820 3.338589 4.673336 4.486253 3.879915 4.962462 5.291987 5.298288 5.040450 6.589097 6.593992 7.131995 3.526508 2.282872 0.000000 4.885955 4.312040 8.401076 2.539567 3.912091 2.109516 2.513505 3.954756 3.416402 1.087412 4.358900 2.128985 2.709679 5.729644 3.873942 2.419095 3.510839 4.870836 4.619097 3.391130 6.196895 5.998428 6.651897 4.083118 3.521945 1.757794 0.000000 5.232266 8.352299 10.525577 5.511626 2.639831 2.720265 4.032455 6.152874 2.144551 4.068542 1.092685 5.092784 2.850279 2.163613 6.535231 4.635554 5.153390 6.548693 7.846047 5.880798 7.826692 8.953000 8.923403 2.506396 3.051694 4.211136 4.623258 0.000000 5.996247 8.126175 10.928478 5.598366 3.864687 2.731645 4.537909 6.698873 2.151794 3.581908 1.095631 4.784376 3.529541 2.169588 6.731259 4.773403 5.855651 7.012028 7.899653 6.133199 8.332140 9.100454 9.270391 3.061128 2.488421 3.267497 4.172397 1.761591 0.000000 4.465122 2.951240 6.752802 2.083240 5.223593 3.425449 4.444599 5.642916 4.101949 2.159541 5.462046 1.095356 4.264851 6.431838 2.734948 4.762201 5.062084 3.836533 3.119001 5.474884 4.906741 4.361370 5.099009 4.452790 3.672466 2.433938 2.498173 6.025433 5.489291 0.000000 3.128261 4.184951 6.498175 2.080559 4.219902 2.711001 4.277737 5.889555 2.879089 2.177473 4.379319 1.095264 3.569285 5.136500 2.588390 5.017984 4.957250 3.054870 3.567459 5.919686 4.224206 4.612622 4.860448 2.927931 2.480831 2.569818 3.053358 4.961524 4.716319 1.785896 0.000000 6.086920 9.032963 10.848933 6.510298 5.057621 4.175322 6.369372 8.590845 2.797379 4.929812 2.183523 5.550637 5.062488 1.095105 7.297346 6.937002 7.536590 7.235982 8.486066 8.268940 8.343809 9.460854 9.377395 3.108682 2.601620 4.533795 5.857798 3.082045 2.537912 6.225785 4.972232 0.000000 6.794739 10.079198 11.940981 7.359814 4.974071 4.666592 6.456974 8.627386 3.485545 5.727250 2.176818 6.604246 5.203777 1.092539 8.255841 6.969271 7.612418 8.152302 9.534503 8.277865 9.313494 10.558466 10.439040 3.765991 3.780571 5.464930 6.485341 2.512513 2.511229 7.394820 6.182348 1.766120 0.000000 5.344633 9.242235 10.455686 6.439741 4.188931 4.165791 6.010774 8.162099 2.796207 5.294957 2.177308 5.825079 4.607962 1.094107 7.124063 6.831875 6.996359 6.797280 8.443820 8.072013 7.850390 9.328708 9.045721 2.573491 3.155707 5.257166 6.184535 2.515813 3.082479 6.710667 5.216636 1.768584 1.765401 0.000000 6.185220 6.210638 10.196640 4.394369 3.883075 2.994059 2.162044 3.319735 4.283243 3.049042 4.534097 4.342390 2.876137 6.058265 5.722513 1.076476 3.240807 6.537171 6.541606 2.240845 7.885547 7.889163 8.461928 5.005591 4.798840 3.471513 2.335235 4.353683 4.166491 4.831993 5.130100 6.493434 6.500273 6.603498 0.000000 3.697961 5.545261 7.376996 3.391016 2.823242 3.905843 2.141137 2.138067 4.961420 4.406325 5.807711 4.505806 2.743536 7.045601 3.938471 3.241238 1.078182 4.078499 4.911795 3.197174 5.113453 5.807612 5.875151 4.757083 5.728284 5.472642 4.186162 5.356946 6.263233 5.333100 4.973353 7.651483 7.756898 6.922519 4.216688 0.000000 7.269100 6.225464 10.288223 5.286302 5.440566 5.212898 3.247432 2.151520 6.646502 5.055664 7.096346 5.837515 4.627589 8.623272 6.327027 2.200096 3.165776 7.235053 6.784389 1.078907 8.377066 7.986218 8.693121 7.126513 7.198485 5.719282 4.080836 6.750855 6.874131 6.153911 6.799142 9.118090 9.094278 9.013066 2.758546 4.184712 0.000000 2.862008 5.615431 2.867149 4.547813 6.158833 6.474721 6.726809 7.315176 6.593977 6.531808 7.960272 5.327052 6.284546 8.423881 3.415477 7.921818 6.365753 2.150238 3.866597 8.206930 1.080781 3.408408 2.156466 5.820713 6.703855 7.316889 7.012614 8.079498 8.734881 5.815765 4.899831 8.535814 9.448653 7.876267 8.592659 5.573085 9.146444 0.000000 5.612362 2.854251 2.865782 4.556922 8.078475 7.454282 7.364275 7.307974 8.131293 6.668001 9.642381 5.288104 7.545613 10.484350 3.414680 7.976052 6.967059 3.865527 2.150267 7.924094 3.408077 1.080777 2.156078 7.888024 7.955349 7.325355 6.700379 9.939185 10.002530 4.986990 5.486150 10.398261 11.538680 10.346968 8.599148 6.670864 8.504698 4.303363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928231 0.1269792 0.1087655 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= 8.70D-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= 633 632 632 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88208257668 -2276.88208257678 -0.000000000106 -2276.88208258 2 2.269951372796e+03 -1.023656448130e+04 3.255537617288e+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. 12071 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 75.88% 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= 2.45D+02 6.61D+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= 5.74D+01 1.31D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 5.32D-01 7.49D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.16D-03 4.49D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.13D-05 2.81D-04. 111 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.65D-08 1.30D-05. 59 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 4.39D-11 4.15D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.99D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 758 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.516 4.239 243.020 -13.806 19.863 200.413 376.118 4.755 367.987 -20.969 53.665 332.739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100501S Fri Dec 10 01:44:44 2021 -2.40140720e-01 -1.06694720e+00 2.26597760e+00 2.77515832e+02 4.23897974e+00 2.43019870e+02 -1.38059058e+01 1.98627345e+01 2.00413318e+02 -3.2583 -0.8354 0.0014 0.0017 0.0019 1.8191 14.1802 16.6538 34.8180 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 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-0.000001704 0.000001504 -0.000000803 0.000001900 0.000000829 -0.000000359 -0.000000340 0.000001246 -0.000000217 0.000001092 -0.000001034 -0.000000189 0.000000059 -0.000000046 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 10-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/CONF401/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 CONF401 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 2434.2429081590 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 -0.0494995177 0.000000 5.425286 0.000000 5.425945 5.421176 0.000000 2.955169 2.985204 5.905602 0.000000 3.378565 6.782161 8.555655 3.866542 0.000000 3.826282 5.652872 8.488956 2.937570 2.283117 0.000000 4.338778 5.504118 8.536666 3.133656 2.291935 2.375013 0.000000 5.554086 5.556957 8.650765 4.135874 4.138156 4.534028 2.222827 0.000000 3.905317 6.624781 8.830615 3.879803 2.704588 1.476002 3.710105 5.900323 0.000000 4.289610 4.557278 8.116576 2.373229 3.585884 1.466380 2.875455 4.655375 2.507444 0.000000 5.192055 8.025450 10.308391 5.292823 3.190625 2.499395 4.373338 6.582162 1.529897 3.635434 0.000000 3.558330 3.494163 6.701760 1.439802 4.160656 2.490268 3.639772 5.084874 3.187277 1.521590 4.613183 0.000000 3.579885 5.910264 8.413736 3.090941 1.213375 1.369374 1.431631 3.584062 2.405733 2.498243 3.132240 3.269438 0.000000 5.806569 9.107007 10.876159 6.393674 4.317545 3.851474 5.818870 8.023857 2.531826 4.881769 1.530494 5.624628 4.491308 0.000000 2.713207 2.720508 4.545880 1.360865 4.725711 4.126507 4.283248 4.957112 4.821915 3.637876 6.304453 2.373914 4.192580 7.234058 0.000000 5.633930 5.744244 9.493213 3.900157 3.506040 3.057276 1.389973 2.261078 4.460906 3.172687 4.920307 4.197871 2.551794 6.443442 5.144889 0.000000 4.353962 5.404576 8.029003 3.360507 2.920635 3.567279 1.375121 1.307792 4.823969 3.940676 5.580217 4.312274 2.476999 6.951922 4.200783 2.216069 0.000000 1.746943 4.011632 4.005451 2.400061 4.635562 4.545675 4.816687 5.592947 4.932574 4.448680 6.384381 3.267806 4.456962 7.116907 1.401291 5.919580 4.641286 0.000000 4.005659 1.748873 4.005667 2.409709 6.059799 5.316635 5.310853 5.587505 6.078390 4.559711 7.567166 3.232294 5.439139 8.506719 1.400760 5.959751 5.099880 2.398787 0.000000 6.225647 5.760740 9.531055 4.412784 4.396898 4.284379 2.191645 1.381444 5.713831 4.264891 6.238841 5.020115 3.598457 7.751545 5.478995 1.366915 2.142105 6.297012 6.091462 0.000000 2.717970 4.534673 2.717572 3.677568 5.883384 5.925682 6.124459 6.656839 6.217531 5.792425 7.659593 4.512142 5.808860 8.267887 2.438784 7.222777 5.787342 1.390625 2.785827 7.478702 0.000000 4.531626 2.714360 2.717277 3.683589 7.073162 6.542690 6.524774 6.652133 7.171072 5.878927 8.681495 4.485840 6.601389 9.504312 2.437896 7.256030 6.165496 2.784760 1.390670 7.304283 2.427877 0.000000 4.003110 4.001877 1.753415 4.152338 6.977109 6.777612 6.851754 7.110291 7.208941 6.377726 8.700815 4.986568 6.735565 9.377883 2.792465 7.789450 6.442977 2.390596 2.391309 7.904990 1.390285 1.390394 0.000000 3.111658 6.744949 8.247119 3.884647 2.473276 2.106511 3.976108 6.064009 1.092873 3.174896 2.164893 3.449627 2.580162 2.757205 4.584084 4.983252 4.861293 4.390011 5.921861 6.120661 5.587095 6.870258 6.707022 0.000000 4.271080 6.438222 8.754537 3.980576 3.730338 2.082546 4.448696 6.577546 1.092658 2.481293 2.160792 2.950728 3.281850 2.782138 4.842769 5.067769 5.564111 5.048041 5.975564 6.319917 6.273405 7.049889 7.157119 1.762980 0.000000 5.118216 5.143183 8.839714 3.321981 4.363495 2.084585 3.804284 5.606474 2.656378 1.092643 3.558618 2.147820 3.338589 4.673336 4.486253 3.879915 4.962462 5.291987 5.298288 5.040450 6.589097 6.593992 7.131995 3.526508 2.282872 0.000000 4.885955 4.312040 8.401076 2.539567 3.912091 2.109516 2.513505 3.954756 3.416402 1.087412 4.358900 2.128985 2.709679 5.729644 3.873942 2.419095 3.510839 4.870836 4.619097 3.391130 6.196895 5.998428 6.651897 4.083118 3.521945 1.757794 0.000000 5.232266 8.352299 10.525577 5.511626 2.639831 2.720265 4.032455 6.152874 2.144551 4.068542 1.092685 5.092784 2.850279 2.163613 6.535231 4.635554 5.153390 6.548693 7.846047 5.880798 7.826692 8.953000 8.923403 2.506396 3.051694 4.211136 4.623258 0.000000 5.996247 8.126175 10.928478 5.598366 3.864687 2.731645 4.537909 6.698873 2.151794 3.581908 1.095631 4.784376 3.529541 2.169588 6.731259 4.773403 5.855651 7.012028 7.899653 6.133199 8.332140 9.100454 9.270391 3.061128 2.488421 3.267497 4.172397 1.761591 0.000000 4.465122 2.951240 6.752802 2.083240 5.223593 3.425449 4.444599 5.642916 4.101949 2.159541 5.462046 1.095356 4.264851 6.431838 2.734948 4.762201 5.062084 3.836533 3.119001 5.474884 4.906741 4.361370 5.099009 4.452790 3.672466 2.433938 2.498173 6.025433 5.489291 0.000000 3.128261 4.184951 6.498175 2.080559 4.219902 2.711001 4.277737 5.889555 2.879089 2.177473 4.379319 1.095264 3.569285 5.136500 2.588390 5.017984 4.957250 3.054870 3.567459 5.919686 4.224206 4.612622 4.860448 2.927931 2.480831 2.569818 3.053358 4.961524 4.716319 1.785896 0.000000 6.086920 9.032963 10.848933 6.510298 5.057621 4.175322 6.369372 8.590845 2.797379 4.929812 2.183523 5.550637 5.062488 1.095105 7.297346 6.937002 7.536590 7.235982 8.486066 8.268940 8.343809 9.460854 9.377395 3.108682 2.601620 4.533795 5.857798 3.082045 2.537912 6.225785 4.972232 0.000000 6.794739 10.079198 11.940981 7.359814 4.974071 4.666592 6.456974 8.627386 3.485545 5.727250 2.176818 6.604246 5.203777 1.092539 8.255841 6.969271 7.612418 8.152302 9.534503 8.277865 9.313494 10.558466 10.439040 3.765991 3.780571 5.464930 6.485341 2.512513 2.511229 7.394820 6.182348 1.766120 0.000000 5.344633 9.242235 10.455686 6.439741 4.188931 4.165791 6.010774 8.162099 2.796207 5.294957 2.177308 5.825079 4.607962 1.094107 7.124063 6.831875 6.996359 6.797280 8.443820 8.072013 7.850390 9.328708 9.045721 2.573491 3.155707 5.257166 6.184535 2.515813 3.082479 6.710667 5.216636 1.768584 1.765401 0.000000 6.185220 6.210638 10.196640 4.394369 3.883075 2.994059 2.162044 3.319735 4.283243 3.049042 4.534097 4.342390 2.876137 6.058265 5.722513 1.076476 3.240807 6.537171 6.541606 2.240845 7.885547 7.889163 8.461928 5.005591 4.798840 3.471513 2.335235 4.353683 4.166491 4.831993 5.130100 6.493434 6.500273 6.603498 0.000000 3.697961 5.545261 7.376996 3.391016 2.823242 3.905843 2.141137 2.138067 4.961420 4.406325 5.807711 4.505806 2.743536 7.045601 3.938471 3.241238 1.078182 4.078499 4.911795 3.197174 5.113453 5.807612 5.875151 4.757083 5.728284 5.472642 4.186162 5.356946 6.263233 5.333100 4.973353 7.651483 7.756898 6.922519 4.216688 0.000000 7.269100 6.225464 10.288223 5.286302 5.440566 5.212898 3.247432 2.151520 6.646502 5.055664 7.096346 5.837515 4.627589 8.623272 6.327027 2.200096 3.165776 7.235053 6.784389 1.078907 8.377066 7.986218 8.693121 7.126513 7.198485 5.719282 4.080836 6.750855 6.874131 6.153911 6.799142 9.118090 9.094278 9.013066 2.758546 4.184712 0.000000 2.862008 5.615431 2.867149 4.547813 6.158833 6.474721 6.726809 7.315176 6.593977 6.531808 7.960272 5.327052 6.284546 8.423881 3.415477 7.921818 6.365753 2.150238 3.866597 8.206930 1.080781 3.408408 2.156466 5.820713 6.703855 7.316889 7.012614 8.079498 8.734881 5.815765 4.899831 8.535814 9.448653 7.876267 8.592659 5.573085 9.146444 0.000000 5.612362 2.854251 2.865782 4.556922 8.078475 7.454282 7.364275 7.307974 8.131293 6.668001 9.642381 5.288104 7.545613 10.484350 3.414680 7.976052 6.967059 3.865527 2.150267 7.924094 3.408077 1.080777 2.156078 7.888024 7.955349 7.325355 6.700379 9.939185 10.002530 4.986990 5.486150 10.398261 11.538680 10.346968 8.599148 6.670864 8.504698 4.303363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928231 0.1269792 0.1087655 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= 8.70D-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= 635 632 632 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88208257679 -2276.88208257673 0.000000000069 -2276.88208258 2 2.269951372845e+03 -1.023656448137e+04 3.255537617305e+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. PT1490.800S Fri Dec 10 01:45:54 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF401 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8820826 RMSD=2.192e-10 Dipole=0.1545973,-1.66319,1.8816474 Quadrupole=1.01675,-6.1770322,5.1602823,4.1680257,-9.0321801,2.4320538 PG=C01 [X(C15H16Cl3N3O2)] 0 -0.0325234244 -1.5099407824 -1.711098629 0 2.5879755943 1.4550927503 2.0004093573 0 5.3514039924 -0.9105025633 -2.0191150318 0 0.2162913882 0.2276123227 0.6662994139 0 -3.1407883184 -0.2974802919 -1.1788127731 0 -2.574101946 -0.6243714874 1.0085671521 0 -2.5577009358 1.5480248078 0.0488221019 0 -1.8828810167 3.5889284157 -0.5171216592 0 -2.915964139 -2.0531566469 0.8661451673 0 -1.6290610984 -0.2712193647 2.0727343244 0 -4.4229891055 -2.3049703582 0.9439287705 0 -0.1927164838 -0.6442731102 1.7366063413 0 -2.7747079996 0.1417193134 -0.1085936789 0 -4.7564187792 -3.7896457525 0.7796856925 0 1.4082672462 -0.0694694118 0.0807320669 0 -2.9976329588 2.4031080031 1.0524747912 0 -1.90438403 2.3309004079 -0.8738050234 0 1.4592311325 -0.8608576805 -1.0745705538 0 2.6133062107 0.4537145421 0.5668279917 0 -2.5727076968 3.6472612441 0.6783384364 0 2.6581008408 -1.1257101598 -1.7275653153 0 3.8262453595 0.2046413523 -0.0661838863 0 3.8302499909 -0.5868684299 -1.2092898673 0 -2.5205033604 -2.4257533946 -0.0820924756 0 -2.4080032929 -2.5922930156 1.6693945759 0 -1.934043214 -0.7883294549 2.9856703381 0 -1.6646424905 0.7966354658 2.2749326037 0 -4.9139454193 -1.7224970485 0.1605719493 0 -4.796514284 -1.9353330906 1.9053103237 0 0.4516860256 -0.4881830163 2.6084923487 0 -0.1127375087 -1.6869923526 1.4111177539 0 -4.2798647578 -4.3956323192 1.5574590205 0 -5.8339631249 -3.9593725222 0.8407752691 0 -4.4157142633 -4.1633586381 -0.1905350517 0 -3.5925824335 2.0533358366 1.8786072872 0 -1.464612995 1.8991337903 -1.7584827741 0 -2.7334929773 4.5828961027 1.1909547251 0 2.6719149322 -1.7348459791 -2.620230295 0 4.7430886292 0.6232142254 0.3240392918 Gaussian 16 10-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/CONF401/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 CONF401 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 2434.2429081590 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 -0.0494995177 0.000000 5.425286 0.000000 5.425945 5.421176 0.000000 2.955169 2.985204 5.905602 0.000000 3.378565 6.782161 8.555655 3.866542 0.000000 3.826282 5.652872 8.488956 2.937570 2.283117 0.000000 4.338778 5.504118 8.536666 3.133656 2.291935 2.375013 0.000000 5.554086 5.556957 8.650765 4.135874 4.138156 4.534028 2.222827 0.000000 3.905317 6.624781 8.830615 3.879803 2.704588 1.476002 3.710105 5.900323 0.000000 4.289610 4.557278 8.116576 2.373229 3.585884 1.466380 2.875455 4.655375 2.507444 0.000000 5.192055 8.025450 10.308391 5.292823 3.190625 2.499395 4.373338 6.582162 1.529897 3.635434 0.000000 3.558330 3.494163 6.701760 1.439802 4.160656 2.490268 3.639772 5.084874 3.187277 1.521590 4.613183 0.000000 3.579885 5.910264 8.413736 3.090941 1.213375 1.369374 1.431631 3.584062 2.405733 2.498243 3.132240 3.269438 0.000000 5.806569 9.107007 10.876159 6.393674 4.317545 3.851474 5.818870 8.023857 2.531826 4.881769 1.530494 5.624628 4.491308 0.000000 2.713207 2.720508 4.545880 1.360865 4.725711 4.126507 4.283248 4.957112 4.821915 3.637876 6.304453 2.373914 4.192580 7.234058 0.000000 5.633930 5.744244 9.493213 3.900157 3.506040 3.057276 1.389973 2.261078 4.460906 3.172687 4.920307 4.197871 2.551794 6.443442 5.144889 0.000000 4.353962 5.404576 8.029003 3.360507 2.920635 3.567279 1.375121 1.307792 4.823969 3.940676 5.580217 4.312274 2.476999 6.951922 4.200783 2.216069 0.000000 1.746943 4.011632 4.005451 2.400061 4.635562 4.545675 4.816687 5.592947 4.932574 4.448680 6.384381 3.267806 4.456962 7.116907 1.401291 5.919580 4.641286 0.000000 4.005659 1.748873 4.005667 2.409709 6.059799 5.316635 5.310853 5.587505 6.078390 4.559711 7.567166 3.232294 5.439139 8.506719 1.400760 5.959751 5.099880 2.398787 0.000000 6.225647 5.760740 9.531055 4.412784 4.396898 4.284379 2.191645 1.381444 5.713831 4.264891 6.238841 5.020115 3.598457 7.751545 5.478995 1.366915 2.142105 6.297012 6.091462 0.000000 2.717970 4.534673 2.717572 3.677568 5.883384 5.925682 6.124459 6.656839 6.217531 5.792425 7.659593 4.512142 5.808860 8.267887 2.438784 7.222777 5.787342 1.390625 2.785827 7.478702 0.000000 4.531626 2.714360 2.717277 3.683589 7.073162 6.542690 6.524774 6.652133 7.171072 5.878927 8.681495 4.485840 6.601389 9.504312 2.437896 7.256030 6.165496 2.784760 1.390670 7.304283 2.427877 0.000000 4.003110 4.001877 1.753415 4.152338 6.977109 6.777612 6.851754 7.110291 7.208941 6.377726 8.700815 4.986568 6.735565 9.377883 2.792465 7.789450 6.442977 2.390596 2.391309 7.904990 1.390285 1.390394 0.000000 3.111658 6.744949 8.247119 3.884647 2.473276 2.106511 3.976108 6.064009 1.092873 3.174896 2.164893 3.449627 2.580162 2.757205 4.584084 4.983252 4.861293 4.390011 5.921861 6.120661 5.587095 6.870258 6.707022 0.000000 4.271080 6.438222 8.754537 3.980576 3.730338 2.082546 4.448696 6.577546 1.092658 2.481293 2.160792 2.950728 3.281850 2.782138 4.842769 5.067769 5.564111 5.048041 5.975564 6.319917 6.273405 7.049889 7.157119 1.762980 0.000000 5.118216 5.143183 8.839714 3.321981 4.363495 2.084585 3.804284 5.606474 2.656378 1.092643 3.558618 2.147820 3.338589 4.673336 4.486253 3.879915 4.962462 5.291987 5.298288 5.040450 6.589097 6.593992 7.131995 3.526508 2.282872 0.000000 4.885955 4.312040 8.401076 2.539567 3.912091 2.109516 2.513505 3.954756 3.416402 1.087412 4.358900 2.128985 2.709679 5.729644 3.873942 2.419095 3.510839 4.870836 4.619097 3.391130 6.196895 5.998428 6.651897 4.083118 3.521945 1.757794 0.000000 5.232266 8.352299 10.525577 5.511626 2.639831 2.720265 4.032455 6.152874 2.144551 4.068542 1.092685 5.092784 2.850279 2.163613 6.535231 4.635554 5.153390 6.548693 7.846047 5.880798 7.826692 8.953000 8.923403 2.506396 3.051694 4.211136 4.623258 0.000000 5.996247 8.126175 10.928478 5.598366 3.864687 2.731645 4.537909 6.698873 2.151794 3.581908 1.095631 4.784376 3.529541 2.169588 6.731259 4.773403 5.855651 7.012028 7.899653 6.133199 8.332140 9.100454 9.270391 3.061128 2.488421 3.267497 4.172397 1.761591 0.000000 4.465122 2.951240 6.752802 2.083240 5.223593 3.425449 4.444599 5.642916 4.101949 2.159541 5.462046 1.095356 4.264851 6.431838 2.734948 4.762201 5.062084 3.836533 3.119001 5.474884 4.906741 4.361370 5.099009 4.452790 3.672466 2.433938 2.498173 6.025433 5.489291 0.000000 3.128261 4.184951 6.498175 2.080559 4.219902 2.711001 4.277737 5.889555 2.879089 2.177473 4.379319 1.095264 3.569285 5.136500 2.588390 5.017984 4.957250 3.054870 3.567459 5.919686 4.224206 4.612622 4.860448 2.927931 2.480831 2.569818 3.053358 4.961524 4.716319 1.785896 0.000000 6.086920 9.032963 10.848933 6.510298 5.057621 4.175322 6.369372 8.590845 2.797379 4.929812 2.183523 5.550637 5.062488 1.095105 7.297346 6.937002 7.536590 7.235982 8.486066 8.268940 8.343809 9.460854 9.377395 3.108682 2.601620 4.533795 5.857798 3.082045 2.537912 6.225785 4.972232 0.000000 6.794739 10.079198 11.940981 7.359814 4.974071 4.666592 6.456974 8.627386 3.485545 5.727250 2.176818 6.604246 5.203777 1.092539 8.255841 6.969271 7.612418 8.152302 9.534503 8.277865 9.313494 10.558466 10.439040 3.765991 3.780571 5.464930 6.485341 2.512513 2.511229 7.394820 6.182348 1.766120 0.000000 5.344633 9.242235 10.455686 6.439741 4.188931 4.165791 6.010774 8.162099 2.796207 5.294957 2.177308 5.825079 4.607962 1.094107 7.124063 6.831875 6.996359 6.797280 8.443820 8.072013 7.850390 9.328708 9.045721 2.573491 3.155707 5.257166 6.184535 2.515813 3.082479 6.710667 5.216636 1.768584 1.765401 0.000000 6.185220 6.210638 10.196640 4.394369 3.883075 2.994059 2.162044 3.319735 4.283243 3.049042 4.534097 4.342390 2.876137 6.058265 5.722513 1.076476 3.240807 6.537171 6.541606 2.240845 7.885547 7.889163 8.461928 5.005591 4.798840 3.471513 2.335235 4.353683 4.166491 4.831993 5.130100 6.493434 6.500273 6.603498 0.000000 3.697961 5.545261 7.376996 3.391016 2.823242 3.905843 2.141137 2.138067 4.961420 4.406325 5.807711 4.505806 2.743536 7.045601 3.938471 3.241238 1.078182 4.078499 4.911795 3.197174 5.113453 5.807612 5.875151 4.757083 5.728284 5.472642 4.186162 5.356946 6.263233 5.333100 4.973353 7.651483 7.756898 6.922519 4.216688 0.000000 7.269100 6.225464 10.288223 5.286302 5.440566 5.212898 3.247432 2.151520 6.646502 5.055664 7.096346 5.837515 4.627589 8.623272 6.327027 2.200096 3.165776 7.235053 6.784389 1.078907 8.377066 7.986218 8.693121 7.126513 7.198485 5.719282 4.080836 6.750855 6.874131 6.153911 6.799142 9.118090 9.094278 9.013066 2.758546 4.184712 0.000000 2.862008 5.615431 2.867149 4.547813 6.158833 6.474721 6.726809 7.315176 6.593977 6.531808 7.960272 5.327052 6.284546 8.423881 3.415477 7.921818 6.365753 2.150238 3.866597 8.206930 1.080781 3.408408 2.156466 5.820713 6.703855 7.316889 7.012614 8.079498 8.734881 5.815765 4.899831 8.535814 9.448653 7.876267 8.592659 5.573085 9.146444 0.000000 5.612362 2.854251 2.865782 4.556922 8.078475 7.454282 7.364275 7.307974 8.131293 6.668001 9.642381 5.288104 7.545613 10.484350 3.414680 7.976052 6.967059 3.865527 2.150267 7.924094 3.408077 1.080777 2.156078 7.888024 7.955349 7.325355 6.700379 9.939185 10.002530 4.986990 5.486150 10.398261 11.538680 10.346968 8.599148 6.670864 8.504698 4.303363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928231 0.1269792 0.1087655 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= 8.70D-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= 635 632 632 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88208257680 -2276.88208257672 0.000000000080 -2276.88208258 2 2.269951372845e+03 -1.023656448137e+04 3.255537617305e+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 4.5751 271.00 0.0003 0.000 97 98 0.70550 -2276.71394943 2 Singlet-A 4.7397 261.58 0.0005 0.000 97 99 0.70665 3 Singlet-A 4.8226 257.09 0.0089 0.000 93 99 -0.20567 94 99 0.34748 95 98 -0.14569 96 98 0.55607 4 Singlet-A 5.1465 240.91 0.0160 0.000 97 100 0.58988 97 101 0.36296 5 Singlet-A 5.2044 238.23 0.0208 0.000 97 100 -0.37591 97 101 0.56736 6 Singlet-A 5.3292 232.65 0.0001 0.000 95 98 0.66856 96 98 0.20576 7 Singlet-A 5.3604 231.29 0.0002 0.000 95 100 -0.17583 96 100 0.66558 8 Singlet-A 5.4114 229.12 0.0267 0.000 93 98 0.17787 94 98 -0.35924 96 99 0.56732 9 Singlet-A 5.4922 225.75 0.0004 0.000 94 98 0.21436 95 99 0.66392 10 Singlet-A 5.5342 224.03 0.0008 0.000 93 98 0.60425 94 98 0.33318 95 98 0.10047 PT45888.200S Fri Dec 10 02:20:45 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF401 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8820826 RMSD=2.469e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 -0.0325234244 -1.5099407824 -1.711098629 0 2.5879755943 1.4550927503 2.0004093573 0 5.3514039924 -0.9105025633 -2.0191150318 0 0.2162913882 0.2276123227 0.6662994139 0 -3.1407883184 -0.2974802919 -1.1788127731 0 -2.574101946 -0.6243714874 1.0085671521 0 -2.5577009358 1.5480248078 0.0488221019 0 -1.8828810167 3.5889284157 -0.5171216592 0 -2.915964139 -2.0531566469 0.8661451673 0 -1.6290610984 -0.2712193647 2.0727343244 0 -4.4229891055 -2.3049703582 0.9439287705 0 -0.1927164838 -0.6442731102 1.7366063413 0 -2.7747079996 0.1417193134 -0.1085936789 0 -4.7564187792 -3.7896457525 0.7796856925 0 1.4082672462 -0.0694694118 0.0807320669 0 -2.9976329588 2.4031080031 1.0524747912 0 -1.90438403 2.3309004079 -0.8738050234 0 1.4592311325 -0.8608576805 -1.0745705538 0 2.6133062107 0.4537145421 0.5668279917 0 -2.5727076968 3.6472612441 0.6783384364 0 2.6581008408 -1.1257101598 -1.7275653153 0 3.8262453595 0.2046413523 -0.0661838863 0 3.8302499909 -0.5868684299 -1.2092898673 0 -2.5205033604 -2.4257533946 -0.0820924756 0 -2.4080032929 -2.5922930156 1.6693945759 0 -1.934043214 -0.7883294549 2.9856703381 0 -1.6646424905 0.7966354658 2.2749326037 0 -4.9139454193 -1.7224970485 0.1605719493 0 -4.796514284 -1.9353330906 1.9053103237 0 0.4516860256 -0.4881830163 2.6084923487 0 -0.1127375087 -1.6869923526 1.4111177539 0 -4.2798647578 -4.3956323192 1.5574590205 0 -5.8339631249 -3.9593725222 0.8407752691 0 -4.4157142633 -4.1633586381 -0.1905350517 0 -3.5925824335 2.0533358366 1.8786072872 0 -1.464612995 1.8991337903 -1.7584827741 0 -2.7334929773 4.5828961027 1.1909547251 0 2.6719149322 -1.7348459791 -2.620230295 0 4.7430886292 0.6232142254 0.3240392918 Gaussian 16 10-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/CONF401/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 CONF401 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 2434.2429081590 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 -0.0494995177 0.000000 5.425286 0.000000 5.425945 5.421176 0.000000 2.955169 2.985204 5.905602 0.000000 3.378565 6.782161 8.555655 3.866542 0.000000 3.826282 5.652872 8.488956 2.937570 2.283117 0.000000 4.338778 5.504118 8.536666 3.133656 2.291935 2.375013 0.000000 5.554086 5.556957 8.650765 4.135874 4.138156 4.534028 2.222827 0.000000 3.905317 6.624781 8.830615 3.879803 2.704588 1.476002 3.710105 5.900323 0.000000 4.289610 4.557278 8.116576 2.373229 3.585884 1.466380 2.875455 4.655375 2.507444 0.000000 5.192055 8.025450 10.308391 5.292823 3.190625 2.499395 4.373338 6.582162 1.529897 3.635434 0.000000 3.558330 3.494163 6.701760 1.439802 4.160656 2.490268 3.639772 5.084874 3.187277 1.521590 4.613183 0.000000 3.579885 5.910264 8.413736 3.090941 1.213375 1.369374 1.431631 3.584062 2.405733 2.498243 3.132240 3.269438 0.000000 5.806569 9.107007 10.876159 6.393674 4.317545 3.851474 5.818870 8.023857 2.531826 4.881769 1.530494 5.624628 4.491308 0.000000 2.713207 2.720508 4.545880 1.360865 4.725711 4.126507 4.283248 4.957112 4.821915 3.637876 6.304453 2.373914 4.192580 7.234058 0.000000 5.633930 5.744244 9.493213 3.900157 3.506040 3.057276 1.389973 2.261078 4.460906 3.172687 4.920307 4.197871 2.551794 6.443442 5.144889 0.000000 4.353962 5.404576 8.029003 3.360507 2.920635 3.567279 1.375121 1.307792 4.823969 3.940676 5.580217 4.312274 2.476999 6.951922 4.200783 2.216069 0.000000 1.746943 4.011632 4.005451 2.400061 4.635562 4.545675 4.816687 5.592947 4.932574 4.448680 6.384381 3.267806 4.456962 7.116907 1.401291 5.919580 4.641286 0.000000 4.005659 1.748873 4.005667 2.409709 6.059799 5.316635 5.310853 5.587505 6.078390 4.559711 7.567166 3.232294 5.439139 8.506719 1.400760 5.959751 5.099880 2.398787 0.000000 6.225647 5.760740 9.531055 4.412784 4.396898 4.284379 2.191645 1.381444 5.713831 4.264891 6.238841 5.020115 3.598457 7.751545 5.478995 1.366915 2.142105 6.297012 6.091462 0.000000 2.717970 4.534673 2.717572 3.677568 5.883384 5.925682 6.124459 6.656839 6.217531 5.792425 7.659593 4.512142 5.808860 8.267887 2.438784 7.222777 5.787342 1.390625 2.785827 7.478702 0.000000 4.531626 2.714360 2.717277 3.683589 7.073162 6.542690 6.524774 6.652133 7.171072 5.878927 8.681495 4.485840 6.601389 9.504312 2.437896 7.256030 6.165496 2.784760 1.390670 7.304283 2.427877 0.000000 4.003110 4.001877 1.753415 4.152338 6.977109 6.777612 6.851754 7.110291 7.208941 6.377726 8.700815 4.986568 6.735565 9.377883 2.792465 7.789450 6.442977 2.390596 2.391309 7.904990 1.390285 1.390394 0.000000 3.111658 6.744949 8.247119 3.884647 2.473276 2.106511 3.976108 6.064009 1.092873 3.174896 2.164893 3.449627 2.580162 2.757205 4.584084 4.983252 4.861293 4.390011 5.921861 6.120661 5.587095 6.870258 6.707022 0.000000 4.271080 6.438222 8.754537 3.980576 3.730338 2.082546 4.448696 6.577546 1.092658 2.481293 2.160792 2.950728 3.281850 2.782138 4.842769 5.067769 5.564111 5.048041 5.975564 6.319917 6.273405 7.049889 7.157119 1.762980 0.000000 5.118216 5.143183 8.839714 3.321981 4.363495 2.084585 3.804284 5.606474 2.656378 1.092643 3.558618 2.147820 3.338589 4.673336 4.486253 3.879915 4.962462 5.291987 5.298288 5.040450 6.589097 6.593992 7.131995 3.526508 2.282872 0.000000 4.885955 4.312040 8.401076 2.539567 3.912091 2.109516 2.513505 3.954756 3.416402 1.087412 4.358900 2.128985 2.709679 5.729644 3.873942 2.419095 3.510839 4.870836 4.619097 3.391130 6.196895 5.998428 6.651897 4.083118 3.521945 1.757794 0.000000 5.232266 8.352299 10.525577 5.511626 2.639831 2.720265 4.032455 6.152874 2.144551 4.068542 1.092685 5.092784 2.850279 2.163613 6.535231 4.635554 5.153390 6.548693 7.846047 5.880798 7.826692 8.953000 8.923403 2.506396 3.051694 4.211136 4.623258 0.000000 5.996247 8.126175 10.928478 5.598366 3.864687 2.731645 4.537909 6.698873 2.151794 3.581908 1.095631 4.784376 3.529541 2.169588 6.731259 4.773403 5.855651 7.012028 7.899653 6.133199 8.332140 9.100454 9.270391 3.061128 2.488421 3.267497 4.172397 1.761591 0.000000 4.465122 2.951240 6.752802 2.083240 5.223593 3.425449 4.444599 5.642916 4.101949 2.159541 5.462046 1.095356 4.264851 6.431838 2.734948 4.762201 5.062084 3.836533 3.119001 5.474884 4.906741 4.361370 5.099009 4.452790 3.672466 2.433938 2.498173 6.025433 5.489291 0.000000 3.128261 4.184951 6.498175 2.080559 4.219902 2.711001 4.277737 5.889555 2.879089 2.177473 4.379319 1.095264 3.569285 5.136500 2.588390 5.017984 4.957250 3.054870 3.567459 5.919686 4.224206 4.612622 4.860448 2.927931 2.480831 2.569818 3.053358 4.961524 4.716319 1.785896 0.000000 6.086920 9.032963 10.848933 6.510298 5.057621 4.175322 6.369372 8.590845 2.797379 4.929812 2.183523 5.550637 5.062488 1.095105 7.297346 6.937002 7.536590 7.235982 8.486066 8.268940 8.343809 9.460854 9.377395 3.108682 2.601620 4.533795 5.857798 3.082045 2.537912 6.225785 4.972232 0.000000 6.794739 10.079198 11.940981 7.359814 4.974071 4.666592 6.456974 8.627386 3.485545 5.727250 2.176818 6.604246 5.203777 1.092539 8.255841 6.969271 7.612418 8.152302 9.534503 8.277865 9.313494 10.558466 10.439040 3.765991 3.780571 5.464930 6.485341 2.512513 2.511229 7.394820 6.182348 1.766120 0.000000 5.344633 9.242235 10.455686 6.439741 4.188931 4.165791 6.010774 8.162099 2.796207 5.294957 2.177308 5.825079 4.607962 1.094107 7.124063 6.831875 6.996359 6.797280 8.443820 8.072013 7.850390 9.328708 9.045721 2.573491 3.155707 5.257166 6.184535 2.515813 3.082479 6.710667 5.216636 1.768584 1.765401 0.000000 6.185220 6.210638 10.196640 4.394369 3.883075 2.994059 2.162044 3.319735 4.283243 3.049042 4.534097 4.342390 2.876137 6.058265 5.722513 1.076476 3.240807 6.537171 6.541606 2.240845 7.885547 7.889163 8.461928 5.005591 4.798840 3.471513 2.335235 4.353683 4.166491 4.831993 5.130100 6.493434 6.500273 6.603498 0.000000 3.697961 5.545261 7.376996 3.391016 2.823242 3.905843 2.141137 2.138067 4.961420 4.406325 5.807711 4.505806 2.743536 7.045601 3.938471 3.241238 1.078182 4.078499 4.911795 3.197174 5.113453 5.807612 5.875151 4.757083 5.728284 5.472642 4.186162 5.356946 6.263233 5.333100 4.973353 7.651483 7.756898 6.922519 4.216688 0.000000 7.269100 6.225464 10.288223 5.286302 5.440566 5.212898 3.247432 2.151520 6.646502 5.055664 7.096346 5.837515 4.627589 8.623272 6.327027 2.200096 3.165776 7.235053 6.784389 1.078907 8.377066 7.986218 8.693121 7.126513 7.198485 5.719282 4.080836 6.750855 6.874131 6.153911 6.799142 9.118090 9.094278 9.013066 2.758546 4.184712 0.000000 2.862008 5.615431 2.867149 4.547813 6.158833 6.474721 6.726809 7.315176 6.593977 6.531808 7.960272 5.327052 6.284546 8.423881 3.415477 7.921818 6.365753 2.150238 3.866597 8.206930 1.080781 3.408408 2.156466 5.820713 6.703855 7.316889 7.012614 8.079498 8.734881 5.815765 4.899831 8.535814 9.448653 7.876267 8.592659 5.573085 9.146444 0.000000 5.612362 2.854251 2.865782 4.556922 8.078475 7.454282 7.364275 7.307974 8.131293 6.668001 9.642381 5.288104 7.545613 10.484350 3.414680 7.976052 6.967059 3.865527 2.150267 7.924094 3.408077 1.080777 2.156078 7.888024 7.955349 7.325355 6.700379 9.939185 10.002530 4.986990 5.486150 10.398261 11.538680 10.346968 8.599148 6.670864 8.504698 4.303363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928231 0.1269792 0.1087655 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= 1.15D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.28D-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= 1165 1165 1165 1165 1165 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88643517209 -2276.96053955449 -0.074104382399 -2276.96019533627 0.000344218224 -2276.96109908419 -0.000903747927 -2276.96113445460 -0.000035370404 -2276.96114140475 -0.000006950155 -2276.96114352119 -0.000002116438 -2276.96114355948 -0.000000038290 -2276.96114356749 -0.000000008016 -2276.96114356803 -0.000000000538 -2276.96114356806 -0.000000000028 -2276.96114356801 0.000000000053 -2276.96114357 12 2.269634244480e+03 -1.023676256538e+04 3.255973768694e+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. PT41650.500S Fri Dec 10 02:51:29 2021 GINC-DEPAZ12 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF401 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9611436 RMSD=5.417e-09 Dipole=0.1264035,-1.6044209,1.8246041 Quadrupole=0.9403438,-5.9463653,5.0060215,4.1311664,-8.8220269,2.2627618 PG=C01 [X(C15H16Cl3N3O2)] 0 -0.0325234244 -1.5099407824 -1.711098629 0 2.5879755943 1.4550927503 2.0004093573 0 5.3514039924 -0.9105025633 -2.0191150318 0 0.2162913882 0.2276123227 0.6662994139 0 -3.1407883184 -0.2974802919 -1.1788127731 0 -2.574101946 -0.6243714874 1.0085671521 0 -2.5577009358 1.5480248078 0.0488221019 0 -1.8828810167 3.5889284157 -0.5171216592 0 -2.915964139 -2.0531566469 0.8661451673 0 -1.6290610984 -0.2712193647 2.0727343244 0 -4.4229891055 -2.3049703582 0.9439287705 0 -0.1927164838 -0.6442731102 1.7366063413 0 -2.7747079996 0.1417193134 -0.1085936789 0 -4.7564187792 -3.7896457525 0.7796856925 0 1.4082672462 -0.0694694118 0.0807320669 0 -2.9976329588 2.4031080031 1.0524747912 0 -1.90438403 2.3309004079 -0.8738050234 0 1.4592311325 -0.8608576805 -1.0745705538 0 2.6133062107 0.4537145421 0.5668279917 0 -2.5727076968 3.6472612441 0.6783384364 0 2.6581008408 -1.1257101598 -1.7275653153 0 3.8262453595 0.2046413523 -0.0661838863 0 3.8302499909 -0.5868684299 -1.2092898673 0 -2.5205033604 -2.4257533946 -0.0820924756 0 -2.4080032929 -2.5922930156 1.6693945759 0 -1.934043214 -0.7883294549 2.9856703381 0 -1.6646424905 0.7966354658 2.2749326037 0 -4.9139454193 -1.7224970485 0.1605719493 0 -4.796514284 -1.9353330906 1.9053103237 0 0.4516860256 -0.4881830163 2.6084923487 0 -0.1127375087 -1.6869923526 1.4111177539 0 -4.2798647578 -4.3956323192 1.5574590205 0 -5.8339631249 -3.9593725222 0.8407752691 0 -4.4157142633 -4.1633586381 -0.1905350517 0 -3.5925824335 2.0533358366 1.8786072872 0 -1.464612995 1.8991337903 -1.7584827741 0 -2.7334929773 4.5828961027 1.1909547251 0 2.6719149322 -1.7348459791 -2.620230295 0 4.7430886292 0.6232142254 0.3240392918