Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization myclobutanil CONF36 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588639/Gau-19121.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588639/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF36/opt-b3ly #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 myclobutanil CONF36 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 35 14 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 1 34.9688527 14.0030740 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 1.0078250 3 2 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 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 (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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7244 1.339 1.4366 1.3435 1.3097 1.3064 1.3492 1.1499 1.5501 1.5469 1.5258 1.4676 1.5214 1.0921 1.0933 1.0872 1.0908 1.5249 1.0938 1.0928 1.3927 1.3899 1.5212 1.0935 1.094 1.383 1.0831 1.3872 1.0809 1.0909 1.0898 1.0912 1.386 1.081 1.3831 1.081 1.0791 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.8103 109.5256 129.6627 102.6867 102.8095 112.4912 110.2726 107.4975 111.385 106.4144 108.5562 114.9995 108.925 107.3052 109.4862 109.4965 106.2555 113.601 106.6891 108.8409 110.345 109.3738 107.8053 111.4117 110.4653 110.016 109.1475 108.5056 107.1788 119.3907 122.5106 118.0272 112.5527 109.2298 109.4722 109.5967 109.5989 106.1891 121.4294 120.1156 118.4523 121.2218 121.2629 117.5148 111.2488 111.4237 111.3225 107.5407 107.5678 107.5366 119.4313 120.2311 120.3368 119.5761 120.12 120.3039 110.1236 123.2993 126.5766 119.8159 119.8703 120.3137 114.8534 121.8268 123.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 178.679 estimate D2E/DX2|estimate D2E/DX2 179.8203 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 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 179.5986 -0.0234 -89.8216 31.9868 148.0655 89.7155 -148.4761 -32.3974 -0.1891 179.568 -179.7673 -0.0102 0.2295 179.6694 0.3044 -179.4428 -0.3412 -179.7716 61.3595 -61.9371 -176.568 -63.6452 173.0583 58.4274 178.1807 54.8842 -59.7467 58.1142 -61.638 179.9313 -177.4923 62.7554 -55.6752 -59.3512 -179.1035 62.4659 -76.6772 100.1862 157.6892 -25.4473 40.8447 -142.2919 176.5118 55.0188 -63.1108 -60.491 178.016 59.8864 55.63 -65.863 176.0074 179.6165 57.6453 -58.2375 -58.1273 179.9015 64.0187 58.3544 -63.6168 -179.4996 177.0661 -3.5436 0.0624 179.4528 -177.1239 2.5963 -0.2198 179.5004 -59.9798 -179.9762 59.9827 61.7834 -58.213 -178.2542 177.9458 57.9494 -62.0918 0.0687 179.7458 -179.3315 0.3455 0.2445 -179.8093 -179.4858 0.4604 179.8237 -0.0462 0.147 -179.7229 -179.9775 -0.1076 0.0764 179.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1611.1700198249 37 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.68D-07 NBFU= 548 Berny optimization. local minimum Step number 38 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00250 0.00304 0.00388 0.00454 0.00485 0.00735 0.01436 0.01591 0.02160 0.02215 0.02250 0.02273 0.02284 0.02292 0.02293 0.02302 0.02561 0.02611 0.03366 0.03603 0.03741 0.04260 0.04687 0.04872 0.04901 0.05142 0.05551 0.05590 0.05602 0.06012 0.06352 0.06997 0.07445 0.08200 0.08283 0.08388 0.08788 0.09208 0.09886 0.11685 0.12229 0.12541 0.13182 0.15299 0.15714 0.15970 0.15992 0.16001 0.16007 0.16019 0.16065 0.16136 0.18603 0.19900 0.21154 0.21841 0.21971 0.22450 0.23047 0.23289 0.23662 0.24788 0.25023 0.25561 0.27159 0.28747 0.29569 0.29988 0.30329 0.30590 0.30640 0.33699 0.34259 0.34363 0.34403 0.34477 0.34561 0.34631 0.34685 0.34711 0.34838 0.35063 0.35440 0.35545 0.35796 0.35872 0.35876 0.36117 0.36275 0.37030 0.37653 0.40280 0.43556 0.44264 0.45990 0.47511 0.48108 0.48452 0.49534 0.50310 0.55492 0.59848 0.66734 1.34393 -2.13834945e-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 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 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 D93 3.31814 2.57427 2.74201 2.55979 2.49791 2.49306 2.57365 2.17878 2.95714 2.95579 2.90686 2.78300 2.89046 2.06650 2.06787 2.05165 2.06137 2.89784 2.06840 2.06748 2.64341 2.64466 2.89280 2.07096 2.07243 2.63015 2.04748 2.63122 2.04418 2.06811 2.06585 2.06863 2.62732 2.04525 2.62704 2.04529 2.03885 2.03948 2.10393 1.90867 2.27018 1.78873 1.79603 1.95693 1.94537 1.86447 1.92892 1.85425 1.91005 2.02114 1.88047 1.86960 1.90793 1.91428 1.86386 1.98475 1.85091 1.90303 1.92372 1.90718 1.89165 1.94657 1.92167 1.91897 1.90572 1.89255 1.87677 2.10463 2.11668 2.06059 1.96372 1.90308 1.90937 1.91297 1.91426 1.85738 2.11814 2.09537 2.06965 2.11643 2.11185 2.05481 1.93652 1.94399 1.93950 1.88078 1.87995 1.88038 2.08201 2.10328 2.09789 2.08301 2.10298 2.09719 1.92436 2.14578 2.21297 2.08927 2.08773 2.10618 2.00697 2.12368 2.15251 3.10853 3.14117 3.11730 0.00378 -1.65090 0.46584 2.49938 1.45607 -2.71037 -0.67683 -0.00531 3.12419 -3.11530 0.01420 -0.00116 3.13304 0.00426 -3.12467 -0.00191 -3.13597 1.09148 -1.05032 -3.05008 -1.08144 3.05995 1.06018 3.11604 0.97425 -1.02552 0.90998 -1.16561 3.04059 3.09200 1.01640 -1.06058 -1.12075 3.08684 1.00986 -1.61366 1.47253 2.48096 -0.71604 0.44481 -2.75219 -3.09190 1.07283 -0.99190 -0.96467 -3.08312 1.13533 1.07342 -1.04504 -3.10976 -3.13611 1.02091 -1.00386 -1.00842 -3.13458 1.12383 1.03162 -1.09455 -3.11932 3.08966 -0.05976 0.00173 3.13549 -3.09264 0.03356 -0.00510 3.12110 -1.04387 -3.13911 1.04732 1.07667 -1.01857 -3.11532 3.10983 1.01459 -1.08216 0.00214 3.13848 -3.13173 0.00460 0.00453 -3.14038 -3.12215 0.01612 3.13781 -0.00278 0.00146 -3.13913 -3.14109 -0.00050 0.00380 -3.13879 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 3.31813 2.57426 2.74200 2.55980 2.49792 2.49306 2.57365 2.17878 2.95713 2.95579 2.90684 2.78300 2.89046 2.06650 2.06787 2.05165 2.06137 2.89784 2.06840 2.06749 2.64341 2.64467 2.89280 2.07097 2.07243 2.63015 2.04748 2.63122 2.04418 2.06811 2.06585 2.06863 2.62733 2.04526 2.62705 2.04529 2.03885 2.03948 2.10392 1.90867 2.27018 1.78873 1.79603 1.95694 1.94538 1.86446 1.92888 1.85426 1.91007 2.02115 1.88047 1.86961 1.90792 1.91428 1.86385 1.98476 1.85093 1.90302 1.92372 1.90718 1.89163 1.94656 1.92169 1.91897 1.90572 1.89256 1.87676 2.10466 2.11665 2.06060 1.96372 1.90309 1.90936 1.91297 1.91426 1.85737 2.11813 2.09537 2.06965 2.11643 2.11184 2.05482 1.93652 1.94399 1.93950 1.88078 1.87995 1.88038 2.08202 2.10327 2.09789 2.08301 2.10297 2.09720 1.92436 2.14579 2.21296 2.08928 2.08774 2.10617 2.00697 2.12368 2.15251 3.10855 3.14118 3.11731 0.00376 -1.65094 0.46581 2.49934 1.45608 -2.71035 -0.67682 -0.00529 3.12421 -3.11533 0.01417 -0.00114 3.13305 0.00426 -3.12466 -0.00192 -3.13597 1.09138 -1.05041 -3.05017 -1.08150 3.05990 1.06015 3.11595 0.97417 -1.02559 0.91006 -1.16556 3.04067 3.09206 1.01644 -1.06052 -1.12067 3.08689 1.00993 -1.61382 1.47236 2.48082 -0.71619 0.44466 -2.75235 -3.09190 1.07284 -0.99189 -0.96468 -3.08312 1.13533 1.07340 -1.04505 -3.10978 -3.13615 1.02086 -1.00390 -1.00845 -3.13462 1.12380 1.03159 -1.09459 -3.11935 3.08966 -0.05976 0.00174 3.13550 -3.09263 0.03356 -0.00510 3.12110 -1.04388 -3.13912 1.04732 1.07667 -1.01857 -3.11531 3.10983 1.01459 -1.08216 0.00213 3.13847 -3.13174 0.00460 0.00452 -3.14039 -3.12216 0.01612 3.13782 -0.00278 0.00146 -3.13913 -3.14109 -0.00049 0.00381 -3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000689 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.719479e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7559 1.3622 1.451 1.3546 1.3218 1.3193 1.3619 1.153 1.5649 1.5641 1.5382 1.4727 1.5296 1.0935 1.0943 1.0857 1.0908 1.5335 1.0945 1.0941 1.3988 1.3995 1.5308 1.0959 1.0967 1.3918 1.0835 1.3924 1.0817 1.0944 1.0932 1.0947 1.3903 1.0823 1.3902 1.0823 1.0789 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.546 109.3585 130.0715 102.4868 102.9052 112.1239 111.4615 106.8264 110.5189 106.2407 109.4375 115.803 107.7432 107.1204 109.3164 109.6799 106.7911 113.7176 106.0491 109.0359 110.2212 109.2736 108.3834 111.5305 110.1038 109.949 109.1898 108.4352 107.5308 120.5862 121.2771 118.0634 112.513 109.0382 109.3987 109.6052 109.6788 106.4198 121.3604 120.0557 118.5824 121.2626 121.0001 117.7317 110.9542 111.3825 111.1249 107.7608 107.7131 107.7379 119.2903 120.5089 120.2001 119.3477 120.4918 120.1603 110.258 122.9443 126.7936 119.7066 119.6183 120.675 114.9908 121.6782 123.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 178.1056 -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 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 178.6079 0.2166 -94.5897 26.6908 143.2039 83.4267 -155.2928 -38.7797 -0.3044 179.0031 -178.4938 0.8137 -0.0667 179.5098 0.244 -179.0303 -0.1092 -179.6779 62.5369 -60.1786 -174.7569 -61.9621 175.3224 60.7441 178.5357 55.8202 -58.7581 52.1382 -66.7845 174.2131 177.1583 58.2357 -60.7668 -64.2143 176.863 57.8606 -92.4561 84.3695 142.1485 -41.026 25.4856 -157.6889 -177.153 61.4686 -56.8315 -55.2717 -176.65 65.0499 61.5022 -59.8762 -178.1763 -179.6859 58.4937 -57.5169 -57.778 -179.5985 64.3909 59.1074 -62.7131 -178.7237 177.0245 -3.4241 0.099 179.6504 -177.1951 1.9227 -0.2919 178.8259 -59.8095 -179.8579 60.0073 61.6886 -58.3598 -178.4946 178.1801 58.1316 -62.0031 0.1228 179.8215 -179.4349 0.2637 0.2595 -179.9305 -178.8862 0.9237 179.7834 -0.1591 0.0839 -179.8587 -179.9714 -0.0288 0.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413509621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.211288 0.000000 8.976426 1.339004 0.000000 10.285702 2.172444 2.240805 0.000000 7.332388 3.566787 4.587997 4.433388 0.000000 6.039087 2.497204 3.292239 4.418300 2.617300 0.000000 6.687568 3.027148 3.215289 4.688715 3.419988 1.550093 0.000000 6.799565 1.436598 2.413977 3.575553 3.385409 1.546871 2.574901 0.000000 6.681713 3.667603 3.469104 5.432717 4.888152 2.590485 1.521371 3.132051 0.000000 4.514784 3.829172 4.636640 5.851376 3.433026 1.525826 2.523874 2.538151 3.099253 0.000000 7.660383 4.810614 4.307269 6.230627 5.879359 3.929434 2.516675 4.547944 1.524877 4.454230 0.000000 6.658180 2.874101 3.869086 4.246745 1.149886 1.467588 2.434043 2.414467 3.828540 2.430472 4.946950 0.000000 3.979684 4.972525 5.797072 6.832217 3.529809 2.520589 3.211879 3.804249 3.941201 1.392666 5.034665 2.831360 0.000000 3.983035 4.330162 5.053686 6.474257 4.673485 2.557285 3.462189 2.906459 3.490619 1.389928 4.902602 3.660168 2.385489 0.000000 8.083612 5.822034 5.162971 7.262836 7.296000 5.122550 3.880019 5.512533 2.533489 5.443678 1.521188 6.299503 6.092582 5.554506 0.000000 2.696594 6.212163 7.029201 8.142395 4.792153 3.806368 4.441850 4.936012 4.893629 2.420932 5.908778 4.176863 1.383008 2.767343 6.763279 0.000000 2.694850 5.709894 6.428792 7.845075 5.694160 3.832897 4.630387 4.279565 4.539600 2.419715 5.799742 4.782974 2.763717 1.387180 6.283351 2.401890 0.000000 9.102647 1.343520 2.191009 1.306417 3.466818 3.398898 4.025553 2.516485 4.895880 4.739602 5.940004 3.197153 5.723388 5.361786 7.036181 6.996838 6.704427 0.000000 1.724443 6.516345 7.293611 8.582377 5.738057 4.314817 5.025488 5.121111 5.141799 2.790344 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4.178316 2.708475 5.028311 4.094242 3.803197 4.297456 1.759903 0.000000 5.729060 4.314511 4.308516 6.264959 5.259727 2.814437 2.162109 3.445669 1.093828 2.741150 2.148463 4.156925 3.512659 2.847499 2.755866 4.216136 3.679549 5.575919 4.281592 5.549308 3.060003 2.528980 3.011179 4.264005 0.000000 7.211745 3.197989 2.791714 4.945160 5.241446 2.868486 2.155665 2.825880 1.092794 3.537503 2.139453 4.166488 4.626899 3.680138 2.747298 5.586235 4.829266 4.498808 5.665803 4.027683 2.481920 3.055648 2.258720 3.835007 1.759759 0.000000 8.601701 4.634703 3.940375 5.708827 5.855409 4.209850 2.731775 4.703303 2.149264 5.042086 1.093489 5.033984 5.659269 5.621962 2.150705 6.675976 6.648214 5.627273 7.114002 4.709618 2.518518 3.016982 4.528026 5.783309 3.049943 2.484003 0.000000 7.420323 5.467993 5.126648 6.882177 5.877627 4.181732 2.740396 5.107122 2.152739 4.532400 1.094000 5.033037 4.805383 5.130459 2.151114 5.595955 5.882953 6.522494 6.086513 6.058829 3.087338 2.486001 4.954126 6.085460 2.500563 3.045801 1.749177 0.000000 4.820944 5.100849 5.917661 6.730320 2.979290 2.714336 3.206362 4.158112 4.230762 2.150858 5.146999 2.539863 1.083072 3.374301 6.373258 2.124390 3.846581 5.688796 3.364481 6.787351 3.958680 2.642811 4.720089 4.349782 4.023040 5.004870 5.629229 4.789122 0.000000 4.810952 3.935439 4.552086 6.087236 5.093925 2.795021 3.655839 2.570854 3.450491 2.158604 4.912272 4.035592 3.379938 1.080891 5.412548 3.847606 2.116119 5.043614 3.357468 5.773287 4.478554 4.275819 2.063486 2.609701 2.925753 3.310907 5.565574 5.358621 4.290301 0.000000 8.550746 5.576116 4.770982 6.938926 7.571667 5.306315 4.206440 5.383767 2.800229 5.739850 2.169566 6.546160 6.588731 5.709893 1.090931 7.308754 6.525839 6.801860 7.275875 5.756289 4.385709 4.713922 4.698923 6.372571 3.118161 2.566541 2.513582 3.066744 6.942256 5.360253 0.000000 8.914530 6.694807 5.944310 7.959031 8.046402 6.039374 4.682527 6.494768 3.484329 6.400614 2.170917 7.115565 6.936998 6.587622 1.089845 7.588754 7.272500 7.845255 7.741045 6.829080 4.846810 4.812828 5.990695 7.519258 3.758035 3.748081 2.493055 2.491702 7.120676 6.491029 1.759134 0.000000 7.349982 6.288758 5.794388 7.937843 7.588828 5.282546 4.211729 5.740041 2.801464 5.292683 2.170662 6.544858 5.865341 5.220093 1.091168 6.328998 5.735332 7.562908 6.265192 6.910149 4.737822 4.391364 5.110474 6.647346 2.576683 3.114396 3.067181 2.517058 6.275336 5.139772 1.760506 1.759278 0.000000 2.845729 7.103907 7.928582 8.940163 5.245559 4.661729 5.186396 5.892100 5.718507 3.397807 6.582313 4.811633 2.141652 3.848315 7.465703 1.080983 3.382487 7.807581 2.145489 8.943034 6.130030 4.631493 6.183027 5.882653 5.071459 6.500987 7.333972 6.118037 2.443350 4.928567 8.107173 8.204585 7.017591 0.000000 2.843464 6.308695 6.961480 8.453463 6.660803 4.699863 5.470806 4.893176 5.170301 3.396028 6.404733 5.729269 3.844709 2.144248 6.674300 3.382756 1.080998 7.336716 2.142481 8.190416 6.471123 5.717878 4.491032 4.730552 4.260778 5.310524 7.286581 6.577468 4.927571 2.429112 6.811655 7.674499 6.037644 4.277294 0.000000 8.957854 2.135772 3.219277 2.133408 3.092044 3.604703 4.520527 2.860191 5.546592 4.776416 6.683032 3.076984 5.628336 5.439937 7.841733 6.853059 6.699663 1.079129 7.314859 3.133401 4.156774 5.217100 3.777050 2.676273 6.108181 5.260370 6.451471 7.163478 5.553689 5.234141 7.678140 8.680735 8.288121 7.606132 7.359487 0.000000 11.045662 3.108226 2.090199 2.140679 5.908528 5.215394 4.909487 4.432179 5.160041 6.648667 5.547705 5.475449 7.713419 7.141531 6.294053 9.002040 8.517247 3.116165 9.352769 1.078637 4.058163 5.798583 4.573103 5.129562 6.131631 4.504695 4.828197 6.366564 7.675442 6.627438 5.797407 6.824641 7.137231 9.842991 9.041273 4.144193 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4813421 0.1713840 0.1442814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.260776 0.000000 8.980916 1.362247 0.000000 10.380374 2.193834 2.263442 0.000000 7.438620 3.649822 4.775420 4.543315 0.000000 6.093094 2.525417 3.373818 4.437885 2.625308 0.000000 6.781332 2.999017 3.269718 4.585185 3.420840 1.564851 0.000000 6.831998 1.451009 2.443423 3.612458 3.397898 1.564136 2.595938 0.000000 6.768310 3.624168 3.431435 5.295943 4.904057 2.621460 1.529567 3.179022 0.000000 4.555928 3.857846 4.672180 5.897744 3.471064 1.538244 2.564444 2.549396 3.145753 0.000000 7.889729 4.671642 4.157367 5.911695 5.884235 3.965627 2.532334 4.552972 1.533469 4.560833 0.000000 6.738908 2.946458 4.028791 4.325782 1.152962 1.472699 2.439634 2.429778 3.850175 2.458206 4.965434 0.000000 4.019178 4.990824 5.900301 6.867132 3.484892 2.551999 3.418805 3.769905 4.184474 1.398835 5.417187 2.804939 0.000000 4.019231 4.368339 4.978876 6.544876 4.795758 2.561273 3.355665 2.974279 3.311173 1.399496 4.761686 3.744645 2.399435 0.000000 8.289913 5.706358 4.993432 6.967423 7.315477 5.168118 3.903321 5.542235 2.548045 5.541308 1.530805 6.330770 6.460436 5.385063 0.000000 2.726842 6.233618 7.102561 8.191079 4.790849 3.841035 4.619959 4.912619 5.110560 2.433170 6.295811 4.182798 1.391815 2.781942 7.141466 0.000000 2.725522 5.743441 6.352593 7.920693 5.820293 3.847242 4.574462 4.327131 4.420898 2.433073 5.740084 4.867186 2.780524 1.392382 6.181375 2.416122 0.000000 9.211729 1.354584 2.216744 1.319272 3.495738 3.391249 3.905616 2.543795 4.786499 4.780044 5.688666 3.215743 5.706626 5.486154 6.827784 7.010554 6.830399 0.000000 1.755884 6.539547 7.284986 8.644074 5.808187 4.337319 5.086580 5.126549 5.200242 2.800047 6.429693 5.032204 2.400736 2.401803 7.009705 1.390318 1.390172 7.486639 0.000000 10.190873 2.093237 1.321839 1.361916 5.150513 4.353408 4.197999 3.484582 4.538233 5.772592 5.015608 4.657127 6.899956 6.219464 5.889177 8.174001 7.604435 2.097106 8.471019 0.000000 7.841996 2.644630 2.753276 3.776970 3.381796 2.165087 1.093544 2.805241 2.154527 3.487474 2.728554 2.612501 4.314117 4.318126 4.166266 5.594411 5.598733 3.320961 6.128520 3.415201 0.000000 6.600826 3.977104 4.312184 5.410131 3.425452 2.157398 1.094270 3.513111 2.159706 2.771506 2.783833 2.627336 3.184121 3.728709 4.202514 4.324322 4.744134 4.722225 4.980993 5.132999 1.756314 0.000000 6.666298 2.038425 2.499677 4.184995 4.424356 2.190697 2.893013 1.085685 2.916839 2.776950 4.320385 3.382631 4.147574 2.680666 5.043336 5.107556 3.999567 3.318007 5.037270 3.737323 3.243689 3.878397 0.000000 6.721761 2.080344 3.259274 3.983676 3.411906 2.182384 3.528415 1.090830 4.193012 2.784791 5.611766 2.639633 3.824345 3.175728 6.579781 4.869221 4.372886 2.765364 5.084501 4.129310 3.764256 4.315419 1.765110 0.000000 5.833191 4.358326 4.321443 6.219999 5.297929 2.889671 2.165300 3.583334 1.094548 2.834638 2.157076 4.205558 3.777479 2.710358 2.767097 4.454996 3.590665 5.572278 4.368395 5.510144 3.062834 2.495504 3.196563 4.454550 0.000000 7.164096 3.141493 2.734853 4.846027 5.247528 2.852033 2.162976 2.823622 1.094066 3.487709 2.146999 4.167481 4.732855 3.411802 2.765681 5.658520 4.604187 4.412313 5.595543 3.943785 2.521019 3.065375 2.298266 3.851506 1.765344 0.000000 8.806308 4.408487 3.721019 5.270033 5.841948 4.212878 2.751516 4.633788 2.156136 5.115316 1.095907 5.030464 6.009178 5.457257 2.161060 7.031112 6.564646 5.262553 7.267346 4.341687 2.492156 3.116189 4.519057 5.718679 3.057672 2.483641 0.000000 7.784782 5.343380 5.000899 6.546428 5.882340 4.242835 2.749660 5.138346 2.161338 4.706906 1.096682 5.060514 5.300606 5.067425 2.162578 6.119813 5.920449 6.261990 6.391192 5.792959 3.026188 2.549787 5.046114 6.148951 2.512082 3.054222 1.755901 0.000000 4.860817 5.112369 6.089571 6.747479 2.817979 2.752274 3.524867 4.095797 4.590982 2.156114 5.687439 2.445050 1.083479 3.388236 6.895020 2.134010 3.863842 5.608990 3.375322 6.935012 4.245253 3.103600 4.690920 4.142962 4.373755 5.220129 6.150588 5.456223 0.000000 4.849294 3.985245 4.390733 6.168877 5.250191 2.782610 3.418213 2.702247 3.052419 2.165214 4.506738 4.139976 3.392450 1.081732 4.957642 3.863096 2.123822 5.224148 3.368457 5.684082 4.259928 4.045913 2.040955 3.035152 2.579534 2.823829 5.142880 5.032305 4.302115 0.000000 8.631755 5.449689 4.579565 6.666944 7.584789 5.323765 4.227666 5.382152 2.809263 5.772551 2.176998 6.563574 6.856366 5.473938 1.094396 7.567067 6.334684 6.607367 7.328277 5.478656 4.403736 4.763535 4.746914 6.402081 3.122825 2.579705 2.520550 3.077572 7.358177 4.847054 0.000000 9.197890 6.539937 5.735955 7.577324 8.060204 6.086453 4.708411 6.506280 3.501429 6.522130 2.181449 7.144841 7.362466 6.439234 1.093200 8.043644 7.205119 7.570758 7.965542 6.475658 4.832952 4.885955 6.063406 7.565912 3.773453 3.767128 2.505212 2.505298 7.717536 6.046106 1.767115 0.000000 7.576980 6.235963 5.676026 7.724002 7.618696 5.348601 4.228341 5.825083 2.813506 5.411335 2.179344 6.588771 6.240861 5.080764 1.094671 6.722484 5.657007 7.434753 6.452485 6.696324 4.731231 4.414089 5.253222 6.791532 2.585630 3.135146 3.078003 2.526732 6.785972 4.726031 1.767766 1.767079 0.000000 2.866205 7.123585 8.039024 8.985106 5.208685 4.704670 5.428389 5.854071 6.017730 3.413027 7.102423 4.800201 2.153603 3.864241 7.985432 1.082302 3.395869 7.794547 2.148999 9.053225 6.357961 4.976835 6.134116 5.761380 5.376476 6.644086 7.829070 6.800218 2.459707 4.945338 8.490247 8.829093 7.545468 0.000000 2.863332 6.351423 6.835510 8.545195 6.821265 4.713985 5.358560 4.968141 4.952644 3.413172 6.208256 5.834601 3.862842 2.153949 6.405257 3.395640 1.082321 7.506758 2.148463 8.125405 6.363970 5.613238 4.441768 5.007535 4.067498 4.992863 7.071758 6.476521 4.946137 2.445105 6.453374 7.430481 5.786524 4.287761 0.000000 9.113513 2.142083 3.244143 2.146985 2.990839 3.555507 4.349638 2.882729 5.425628 4.815351 6.422456 2.997872 5.543683 5.651607 7.641242 6.830130 6.917556 1.078912 7.421357 3.154936 3.877337 5.021605 3.821521 2.754415 6.107094 5.168888 6.071963 6.883984 5.330194 5.555246 7.497543 8.410693 8.175085 7.521107 7.663447 0.000000 11.058556 3.133953 2.100090 2.152864 6.131949 5.289271 4.919702 4.469062 5.057547 6.690711 5.262895 5.647781 7.840067 7.065060 5.966789 9.100331 8.437542 3.137904 9.354052 1.079248 4.085904 5.823689 4.581773 5.159478 6.070488 4.427699 4.458636 6.082038 7.886092 6.457503 5.474284 6.412579 6.871211 9.991069 8.899365 4.166555 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4835694 0.1682264 0.1421749 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1598.9993573559 37 37 37 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 -0.0410727579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.1153051162 37 37 37 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 -0.0412199263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1599.9662851911 37 37 37 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 -0.0412820459 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1599.6542066436 37 37 37 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 -0.0411891662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3180635178 37 37 37 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 -0.0412947884 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4068777357 37 37 37 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 -0.0412502430 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2586672228 37 37 37 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 -0.0412667661 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.5171207807 37 37 37 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 -0.0412023450 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3311349590 37 37 37 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 -0.0413044133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1802538139 37 37 37 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 -0.0412974367 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3795538860 37 37 37 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 -0.0413143477 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4630217243 37 37 37 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 -0.0413234694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.5504442635 37 37 37 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 -0.0413320905 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.6390817297 37 37 37 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 -0.0413453831 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.8454879325 37 37 37 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 -0.0413997942 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.8275548915 37 37 37 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 -0.0414066018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4536668766 37 37 37 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 -0.0413403898 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3898930516 37 37 37 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 -0.0413550093 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2005166841 37 37 37 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 -0.0413122167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.6500467056 37 37 37 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 -0.0414607963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.0831829577 37 37 37 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 -0.0413919213 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3135736242 37 37 37 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 -0.0413141556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.2812638166 37 37 37 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 -0.0413325134 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.8497291221 37 37 37 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 -0.0413705566 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1259849562 37 37 37 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 -0.0413723454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1602.5998193378 37 37 37 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 -0.0415458185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1853088194 37 37 37 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 -0.0413798548 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3835807130 37 37 37 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 -0.0413134881 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.5648294877 37 37 37 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 -0.0415858171 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3963466750 37 37 37 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 -0.0413968403 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2666707385 37 37 37 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 -0.0413865693 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4439134388 37 37 37 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 -0.0414111380 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.8961538503 37 37 37 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 -0.0414239504 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4512525647 37 37 37 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 -0.0414006565 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4335372030 37 37 37 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 -0.0414005699 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4280705913 37 37 37 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 -0.0414012980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4225295003 37 37 37 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 -0.0414012292 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= 550 RedAO= T EigKep= 1.20D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.28D-07 NBFU= 548 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= 565 564 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.76547275200 -1260.94719507479 -0.181722322784 -1261.21281188750 -0.265616812712 -1260.83037065634 0.382441231159 -1261.24589693770 -0.415526281362 -1261.28427442871 -0.038377491002 -1261.28465208083 -0.000377652126 -1261.28466624120 -0.000014160369 -1261.28466857205 -0.000002330850 -1261.28466899766 -0.000000425613 -1261.28466901291 -0.000000015245 -1261.28466901625 -0.000000003345 -1261.28466901654 -0.000000000288 -1261.28466901663 -0.000000000089 -1261.28466901678 -0.000000000148 -1261.28466901667 0.000000000109 -1261.28466902 16 1.257238632539e+03 -6.175894804827e+03 2.046242834409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -9.41797065e-01 9.62140202e-01 -8.13637604e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 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 1 -0.004662752 0.013857188 0.000758282 -0.007994079 0.007573854 0.003044252 0.012593109 0.008647542 -0.012365628 0.000278649 -0.015134198 0.003841804 -0.001254081 -0.003359523 0.006262508 -0.000559277 -0.000624985 0.002773079 0.004651610 -0.001277969 0.001548689 -0.005706632 0.005022948 -0.004097278 -0.000853366 0.000763998 -0.002198029 -0.000566591 0.000061085 -0.000026202 0.001705468 -0.000637936 0.001243853 0.000228755 0.001390675 -0.001780181 0.002283083 -0.001508597 0.004776744 -0.001113554 -0.002579245 -0.005050341 0.001897430 0.001148671 -0.002506163 0.001266991 0.001809392 0.004979642 -0.002077734 0.001169819 -0.004967410 -0.013225747 0.000516076 0.010427840 0.001999243 -0.005788115 -0.000267870 0.010870184 -0.012057413 -0.006706594 -0.000545620 -0.001122420 -0.000486651 -0.000132634 0.000689933 0.000733278 0.000774825 0.000050343 0.000199994 -0.000330751 -0.000387082 0.000462898 -0.000758768 0.001042058 0.000369766 -0.000580294 -0.000824425 -0.000511069 0.000519882 -0.001785519 0.000216404 0.000453951 0.001043659 0.001551130 0.000318707 -0.000743059 0.000387579 0.000059059 -0.000351132 -0.000541027 -0.000924405 -0.001407368 -0.001718056 0.002408022 0.000109600 -0.000081714 -0.001013463 0.002203362 -0.000113647 -0.000140188 0.001007382 0.000702812 -0.000509196 0.000915058 -0.000621964 0.000162770 0.000779524 0.000111762 0.000477391 -0.000213182 -0.000352488 0.015134198 0.004195883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28729689417 -1261.28729883444 -0.000001940264 -1261.28729884137 -0.000000006936 -1261.28729885458 -0.000000013211 -1261.28729885582 -0.000000001236 -1261.28729885603 -0.000000000213 -1261.28729885617 -0.000000000143 -1261.28729885603 0.000000000141 -1261.28729885604 -0.000000000012 -1261.28729886 9 1.256703367878e+03 -6.155985726469e+03 2.036613931465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT242661.300S Tue Jul 27 13:36:18 2021 -8.43652630e-01 9.47732658e-01 -6.72248477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2872989 6.593E-9 2.311E-6 8.8580779,-11.5688103,2.7107325,2.0024646,1.3572439,4.4372419 C01 [X(C15H17Cl1N4)] 0.0393829 1.1159221 -0.9027911 0.000000994 -0.000004736 0.000000979 0.000007258 0.000003526 -0.000000042 -0.000008113 0.000005613 -0.000002201 0.000000640 -0.000004732 0.000001176 0.000001151 -0.000001005 0.000000181 0.000001059 0.000001704 -0.000001928 -0.000001280 0.000002208 -0.000002586 0.000004251 0.000001668 -0.000002033 -0.000002327 -0.000000043 0.000002115 0.000000094 -0.000004839 0.000002668 -0.000000210 0.000000304 -0.000000680 0.000001414 -0.000002605 -0.000000288 0.000000282 -0.000000066 0.000001469 0.000000328 0.000000563 -0.000001249 -0.000002504 -0.000000316 0.000001288 0.000000379 -0.000003339 0.000000611 0.000000955 -0.000004184 -0.000000560 -0.000004802 -0.000002163 0.000001142 -0.000004716 0.000009627 0.000001887 0.000003690 -0.000000439 0.000000926 0.000000671 -0.000000931 0.000000634 0.000001684 0.000000178 0.000000841 -0.000000780 0.000004572 -0.000001424 0.000000079 -0.000001985 -0.000000635 -0.000000753 0.000002006 -0.000000594 -0.000001363 0.000000277 -0.000000935 0.000001164 -0.000000190 -0.000000118 -0.000000006 0.000000974 0.000000575 0.000000493 0.000000007 0.000000841 -0.000000071 -0.000003176 -0.000001347 -0.000000743 0.000000755 -0.000001224 0.000000494 0.000000928 -0.000000097 -0.000000641 0.000002058 -0.000000587 -0.000000056 -0.000001304 0.000001675 -0.000000395 -0.000000495 -0.000000064 0.000001312 -0.000001138 0.000000084 0.000000368 0.000000720 -0.000000499 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization myclobutanil CONF36 gas EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF36 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 35 14 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 1 34.9688527 14.0030740 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 1.0078250 3 2 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 1 14.2400000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF36/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7559 1.3622 1.451 1.3546 1.3218 1.3193 1.3619 1.153 1.5649 1.5641 1.5382 1.4727 1.5296 1.0935 1.0943 1.0857 1.0908 1.5335 1.0945 1.0941 1.3988 1.3995 1.5308 1.0959 1.0967 1.3918 1.0835 1.3924 1.0817 1.0944 1.0932 1.0947 1.3903 1.0823 1.3902 1.0823 1.0789 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.546 109.3585 130.0715 102.4868 102.9052 112.1239 111.4615 106.8264 110.5189 106.2407 109.4375 115.803 107.7432 107.1204 109.3164 109.6799 106.7911 113.7176 106.0491 109.0359 110.2212 109.2736 108.3834 111.5305 110.1038 109.949 109.1898 108.4352 107.5308 120.5862 121.2771 118.0634 112.513 109.0382 109.3987 109.6052 109.6788 106.4198 121.3604 120.0557 118.5824 121.2626 121.0001 117.7317 110.9542 111.3825 111.1249 107.7608 107.7131 107.7379 119.2903 120.5089 120.2001 119.3477 120.4918 120.1603 110.258 122.9443 126.7936 119.7066 119.6183 120.675 114.9908 121.6782 123.3296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 178.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9755 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 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 178.6079 0.2166 -94.5897 26.6908 143.2039 83.4267 -155.2928 -38.7797 -0.3044 179.0031 -178.4938 0.8137 -0.0667 179.5098 0.244 -179.0303 -0.1092 -179.6779 62.5369 -60.1786 -174.7569 -61.9621 175.3224 60.7441 178.5357 55.8202 -58.7581 52.1382 -66.7845 174.2131 177.1583 58.2357 -60.7668 -64.2143 176.863 57.8606 -92.4561 84.3695 142.1485 -41.026 25.4856 -157.6889 -177.153 61.4686 -56.8315 -55.2717 -176.65 65.0499 61.5022 -59.8762 -178.1763 -179.6859 58.4937 -57.5169 -57.778 -179.5985 64.3909 59.1074 -62.7131 -178.7237 177.0245 -3.4241 0.099 179.6504 -177.1951 1.9227 -0.2919 178.8259 -59.8095 -179.8579 60.0073 61.6886 -58.3598 -178.4946 178.1801 58.1316 -62.0031 0.1228 179.8215 -179.4349 0.2637 0.2595 -179.9305 -178.8862 0.9237 179.7834 -0.1591 0.0839 -179.8587 -179.9714 -0.0288 0.218 -179.8394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00229 0.00257 0.00279 0.00342 0.00561 0.00742 0.00772 0.01521 0.01729 0.01764 0.02117 0.02222 0.02342 0.02536 0.02672 0.02821 0.02982 0.03438 0.03701 0.03810 0.03848 0.03901 0.04004 0.04052 0.04334 0.04573 0.04600 0.05288 0.05785 0.05875 0.06193 0.06841 0.07114 0.07219 0.07389 0.07691 0.08299 0.08460 0.08524 0.09842 0.10912 0.11427 0.11662 0.11740 0.11835 0.12110 0.12154 0.12360 0.12994 0.13781 0.13813 0.15986 0.16112 0.17264 0.17757 0.18150 0.18686 0.18871 0.19910 0.21751 0.21878 0.22373 0.23294 0.24351 0.25316 0.25748 0.26609 0.26960 0.28303 0.28605 0.29681 0.30205 0.31485 0.31904 0.32117 0.32665 0.32877 0.32963 0.33089 0.33205 0.33409 0.33738 0.33975 0.34112 0.34390 0.35098 0.35525 0.36018 0.36131 0.36211 0.36913 0.37126 0.37376 0.39064 0.41135 0.41521 0.42797 0.46102 0.46510 0.46685 0.50540 0.50996 0.60171 1.24641 Angle between quadratic step and forces= 76.11 degrees. 1 2 0.00014616 0.00000001 0.00000001 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 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 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 D93 3.31814 2.57427 2.74201 2.55979 2.49791 2.49306 2.57365 2.17878 2.95714 2.95579 2.90686 2.78300 2.89046 2.06650 2.06787 2.05165 2.06137 2.89784 2.06840 2.06748 2.64341 2.64466 2.89280 2.07096 2.07243 2.63015 2.04748 2.63122 2.04418 2.06811 2.06585 2.06863 2.62732 2.04525 2.62704 2.04529 2.03885 2.03948 2.10393 1.90867 2.27018 1.78873 1.79603 1.95693 1.94537 1.86447 1.92892 1.85425 1.91005 2.02114 1.88047 1.86960 1.90793 1.91428 1.86386 1.98475 1.85091 1.90303 1.92372 1.90718 1.89165 1.94657 1.92167 1.91897 1.90572 1.89255 1.87677 2.10463 2.11668 2.06059 1.96372 1.90308 1.90937 1.91297 1.91426 1.85738 2.11814 2.09537 2.06965 2.11643 2.11185 2.05481 1.93652 1.94399 1.93950 1.88078 1.87995 1.88038 2.08201 2.10328 2.09789 2.08301 2.10298 2.09719 1.92436 2.14578 2.21297 2.08927 2.08773 2.10618 2.00697 2.12368 2.15251 3.10853 3.14117 3.11730 0.00378 -1.65090 0.46584 2.49938 1.45607 -2.71037 -0.67683 -0.00531 3.12419 -3.11530 0.01420 -0.00116 3.13304 0.00426 -3.12467 -0.00191 -3.13597 1.09148 -1.05032 -3.05008 -1.08144 3.05995 1.06018 3.11604 0.97425 -1.02552 0.90998 -1.16561 3.04059 3.09200 1.01640 -1.06058 -1.12075 3.08684 1.00986 -1.61366 1.47253 2.48096 -0.71604 0.44481 -2.75219 -3.09190 1.07283 -0.99190 -0.96467 -3.08312 1.13533 1.07342 -1.04504 -3.10976 -3.13611 1.02091 -1.00386 -1.00842 -3.13458 1.12383 1.03162 -1.09455 -3.11932 3.08966 -0.05976 0.00173 3.13549 -3.09264 0.03356 -0.00510 3.12110 -1.04387 -3.13911 1.04732 1.07667 -1.01857 -3.11532 3.10983 1.01459 -1.08216 0.00214 3.13848 -3.13173 0.00460 0.00453 -3.14038 -3.12215 0.01612 3.13781 -0.00278 0.00146 -3.13913 -3.14109 -0.00050 0.00380 -3.13879 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00011 -0.00010 -0.00010 -0.00004 -0.00003 -0.00003 0.00004 0.00001 -0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00005 0.00002 0.00003 -0.00020 -0.00019 -0.00019 -0.00018 -0.00020 -0.00018 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00011 -0.00010 -0.00010 -0.00004 -0.00003 -0.00003 0.00004 0.00001 -0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00005 0.00002 0.00003 -0.00020 -0.00019 -0.00019 -0.00018 -0.00020 -0.00018 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 3.31811 2.57426 2.74200 2.55980 2.49792 2.49307 2.57365 2.17878 2.95713 2.95578 2.90684 2.78300 2.89045 2.06650 2.06788 2.05165 2.06137 2.89784 2.06840 2.06749 2.64341 2.64467 2.89280 2.07097 2.07243 2.63015 2.04748 2.63121 2.04418 2.06811 2.06585 2.06863 2.62733 2.04526 2.62706 2.04529 2.03885 2.03948 2.10392 1.90867 2.27018 1.78873 1.79603 1.95694 1.94539 1.86445 1.92887 1.85426 1.91007 2.02116 1.88046 1.86961 1.90793 1.91428 1.86384 1.98475 1.85093 1.90302 1.92371 1.90719 1.89164 1.94656 1.92169 1.91898 1.90571 1.89256 1.87676 2.10467 2.11664 2.06060 1.96372 1.90309 1.90936 1.91297 1.91426 1.85737 2.11813 2.09538 2.06965 2.11643 2.11184 2.05482 1.93652 1.94399 1.93950 1.88078 1.87995 1.88038 2.08202 2.10326 2.09789 2.08301 2.10297 2.09719 1.92436 2.14579 2.21296 2.08928 2.08774 2.10616 2.00697 2.12368 2.15251 3.10853 3.14119 3.11731 0.00374 -1.65101 0.46574 2.49928 1.45603 -2.71040 -0.67686 -0.00527 3.12420 -3.11533 0.01415 -0.00113 3.13305 0.00424 -3.12465 -0.00192 -3.13596 1.09143 -1.05035 -3.05011 -1.08144 3.05996 1.06020 3.11600 0.97422 -1.02554 0.91002 -1.16560 3.04061 3.09203 1.01640 -1.06056 -1.12070 3.08686 1.00989 -1.61387 1.47233 2.48077 -0.71622 0.44461 -2.75237 -3.09187 1.07287 -0.99186 -0.96465 -3.08309 1.13536 1.07342 -1.04502 -3.10975 -3.13616 1.02085 -1.00391 -1.00846 -3.13464 1.12378 1.03157 -1.09461 -3.11937 3.08968 -0.05974 0.00174 3.13550 -3.09265 0.03355 -0.00509 3.12111 -1.04389 -3.13913 1.04732 1.07667 -1.01857 -3.11532 3.10983 1.01458 -1.08216 0.00213 3.13847 -3.13175 0.00459 0.00452 -3.14039 -3.12217 0.01610 3.13783 -0.00277 0.00147 -3.13913 -3.14110 -0.00050 0.00380 -3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000859 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.924435e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7559 1.3622 1.451 1.3546 1.3218 1.3193 1.3619 1.153 1.5649 1.5641 1.5382 1.4727 1.5296 1.0935 1.0943 1.0857 1.0908 1.5335 1.0945 1.0941 1.3988 1.3995 1.5308 1.0959 1.0967 1.3918 1.0835 1.3924 1.0817 1.0944 1.0932 1.0947 1.3903 1.0823 1.3902 1.0823 1.0789 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.546 109.3585 130.0715 102.4868 102.9052 112.1239 111.4615 106.8264 110.5189 106.2407 109.4375 115.803 107.7432 107.1204 109.3164 109.6799 106.7911 113.7176 106.0491 109.0359 110.2212 109.2736 108.3834 111.5305 110.1038 109.949 109.1898 108.4352 107.5308 120.5862 121.2771 118.0634 112.513 109.0382 109.3987 109.6052 109.6788 106.4198 121.3604 120.0557 118.5824 121.2626 121.0001 117.7317 110.9542 111.3825 111.1249 107.7608 107.7131 107.7379 119.2903 120.5089 120.2001 119.3477 120.4918 120.1603 110.258 122.9443 126.7936 119.7066 119.6183 120.675 114.9908 121.6782 123.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 178.1056 -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 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 178.6079 0.2166 -94.5897 26.6908 143.2039 83.4267 -155.2928 -38.7797 -0.3044 179.0031 -178.4938 0.8137 -0.0667 179.5098 0.244 -179.0303 -0.1092 -179.6779 62.5369 -60.1786 -174.7569 -61.9621 175.3224 60.7441 178.5357 55.8202 -58.7581 52.1382 -66.7845 174.2131 177.1583 58.2357 -60.7668 -64.2143 176.863 57.8606 -92.4561 84.3695 142.1485 -41.026 25.4856 -157.6889 -177.153 61.4686 -56.8315 -55.2717 -176.65 65.0499 61.5022 -59.8762 -178.1763 -179.6859 58.4937 -57.5169 -57.778 -179.5985 64.3909 59.1074 -62.7131 -178.7237 177.0245 -3.4241 0.099 179.6504 -177.1951 1.9227 -0.2919 178.8259 -59.8095 -179.8579 60.0073 61.6886 -58.3598 -178.4946 178.1801 58.1316 -62.0031 0.1228 179.8215 -179.4349 0.2637 0.2595 -179.9305 -178.8862 0.9237 179.7834 -0.1591 0.0839 -179.8587 -179.9714 -0.0288 0.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 570 A 550 A 550 873 570 76 76 1601.4225295003 37 37 37 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 -0.0414012292 0.000000 8.260776 0.000000 8.980916 1.362247 0.000000 10.380374 2.193834 2.263442 0.000000 7.438620 3.649822 4.775420 4.543315 0.000000 6.093094 2.525417 3.373818 4.437885 2.625308 0.000000 6.781332 2.999017 3.269718 4.585185 3.420840 1.564851 0.000000 6.831998 1.451009 2.443423 3.612458 3.397898 1.564136 2.595938 0.000000 6.768310 3.624168 3.431435 5.295943 4.904057 2.621460 1.529567 3.179022 0.000000 4.555928 3.857846 4.672180 5.897744 3.471064 1.538244 2.564444 2.549396 3.145753 0.000000 7.889729 4.671642 4.157367 5.911695 5.884235 3.965627 2.532334 4.552972 1.533469 4.560833 0.000000 6.738908 2.946458 4.028791 4.325782 1.152962 1.472699 2.439634 2.429778 3.850175 2.458206 4.965434 0.000000 4.019178 4.990824 5.900301 6.867132 3.484892 2.551999 3.418805 3.769905 4.184474 1.398835 5.417187 2.804939 0.000000 4.019231 4.368339 4.978876 6.544876 4.795758 2.561273 3.355665 2.974279 3.311173 1.399496 4.761686 3.744645 2.399435 0.000000 8.289913 5.706358 4.993432 6.967423 7.315477 5.168118 3.903321 5.542235 2.548045 5.541308 1.530805 6.330770 6.460436 5.385063 0.000000 2.726842 6.233618 7.102561 8.191079 4.790849 3.841035 4.619959 4.912619 5.110560 2.433170 6.295811 4.182798 1.391815 2.781942 7.141466 0.000000 2.725522 5.743441 6.352593 7.920693 5.820293 3.847242 4.574462 4.327131 4.420898 2.433073 5.740084 4.867186 2.780524 1.392382 6.181375 2.416122 0.000000 9.211729 1.354584 2.216744 1.319272 3.495738 3.391249 3.905616 2.543795 4.786499 4.780044 5.688666 3.215743 5.706626 5.486154 6.827784 7.010554 6.830399 0.000000 1.755884 6.539547 7.284986 8.644074 5.808187 4.337319 5.086580 5.126549 5.200242 2.800047 6.429693 5.032204 2.400736 2.401803 7.009705 1.390318 1.390172 7.486639 0.000000 10.190873 2.093237 1.321839 1.361916 5.150513 4.353408 4.197999 3.484582 4.538233 5.772592 5.015608 4.657127 6.899956 6.219464 5.889177 8.174001 7.604435 2.097106 8.471019 0.000000 7.841996 2.644630 2.753276 3.776970 3.381796 2.165087 1.093544 2.805241 2.154527 3.487474 2.728554 2.612501 4.314117 4.318126 4.166266 5.594411 5.598733 3.320961 6.128520 3.415201 0.000000 6.600826 3.977104 4.312184 5.410131 3.425452 2.157398 1.094270 3.513111 2.159706 2.771506 2.783833 2.627336 3.184121 3.728709 4.202514 4.324322 4.744134 4.722225 4.980993 5.132999 1.756314 0.000000 6.666298 2.038425 2.499677 4.184995 4.424356 2.190697 2.893013 1.085685 2.916839 2.776950 4.320385 3.382631 4.147574 2.680666 5.043336 5.107556 3.999567 3.318007 5.037270 3.737323 3.243689 3.878397 0.000000 6.721761 2.080344 3.259274 3.983676 3.411906 2.182384 3.528415 1.090830 4.193012 2.784791 5.611766 2.639633 3.824345 3.175728 6.579781 4.869221 4.372886 2.765364 5.084501 4.129310 3.764256 4.315419 1.765110 0.000000 5.833191 4.358326 4.321443 6.219999 5.297929 2.889671 2.165300 3.583334 1.094548 2.834638 2.157076 4.205558 3.777479 2.710358 2.767097 4.454996 3.590665 5.572278 4.368395 5.510144 3.062834 2.495504 3.196563 4.454550 0.000000 7.164096 3.141493 2.734853 4.846027 5.247528 2.852033 2.162976 2.823622 1.094066 3.487709 2.146999 4.167481 4.732855 3.411802 2.765681 5.658520 4.604187 4.412313 5.595543 3.943785 2.521019 3.065375 2.298266 3.851506 1.765344 0.000000 8.806308 4.408487 3.721019 5.270033 5.841948 4.212878 2.751516 4.633788 2.156136 5.115316 1.095907 5.030464 6.009178 5.457257 2.161060 7.031112 6.564646 5.262553 7.267346 4.341687 2.492156 3.116189 4.519057 5.718679 3.057672 2.483641 0.000000 7.784782 5.343380 5.000899 6.546428 5.882340 4.242835 2.749660 5.138346 2.161338 4.706906 1.096682 5.060514 5.300606 5.067425 2.162578 6.119813 5.920449 6.261990 6.391192 5.792959 3.026188 2.549787 5.046114 6.148951 2.512082 3.054222 1.755901 0.000000 4.860817 5.112369 6.089571 6.747479 2.817979 2.752274 3.524867 4.095797 4.590982 2.156114 5.687439 2.445050 1.083479 3.388236 6.895020 2.134010 3.863842 5.608990 3.375322 6.935012 4.245253 3.103600 4.690920 4.142962 4.373755 5.220129 6.150588 5.456223 0.000000 4.849294 3.985245 4.390733 6.168877 5.250191 2.782610 3.418213 2.702247 3.052419 2.165214 4.506738 4.139976 3.392450 1.081732 4.957642 3.863096 2.123822 5.224148 3.368457 5.684082 4.259928 4.045913 2.040955 3.035152 2.579534 2.823829 5.142880 5.032305 4.302115 0.000000 8.631755 5.449689 4.579565 6.666944 7.584789 5.323765 4.227666 5.382152 2.809263 5.772551 2.176998 6.563574 6.856366 5.473938 1.094396 7.567067 6.334684 6.607367 7.328277 5.478656 4.403736 4.763535 4.746914 6.402081 3.122825 2.579705 2.520550 3.077572 7.358177 4.847054 0.000000 9.197890 6.539937 5.735955 7.577324 8.060204 6.086453 4.708411 6.506280 3.501429 6.522130 2.181449 7.144841 7.362466 6.439234 1.093200 8.043644 7.205119 7.570758 7.965542 6.475658 4.832952 4.885955 6.063406 7.565912 3.773453 3.767128 2.505212 2.505298 7.717536 6.046106 1.767115 0.000000 7.576980 6.235963 5.676026 7.724002 7.618696 5.348601 4.228341 5.825083 2.813506 5.411335 2.179344 6.588771 6.240861 5.080764 1.094671 6.722484 5.657007 7.434753 6.452485 6.696324 4.731231 4.414089 5.253222 6.791532 2.585630 3.135146 3.078003 2.526732 6.785972 4.726031 1.767766 1.767079 0.000000 2.866205 7.123585 8.039024 8.985106 5.208685 4.704670 5.428389 5.854071 6.017730 3.413027 7.102423 4.800201 2.153603 3.864241 7.985432 1.082302 3.395869 7.794547 2.148999 9.053225 6.357961 4.976835 6.134116 5.761380 5.376476 6.644086 7.829070 6.800218 2.459707 4.945338 8.490247 8.829093 7.545468 0.000000 2.863332 6.351423 6.835510 8.545195 6.821265 4.713985 5.358560 4.968141 4.952644 3.413172 6.208256 5.834601 3.862842 2.153949 6.405257 3.395640 1.082321 7.506758 2.148463 8.125405 6.363970 5.613238 4.441768 5.007535 4.067498 4.992863 7.071758 6.476521 4.946137 2.445105 6.453374 7.430481 5.786524 4.287761 0.000000 9.113513 2.142083 3.244143 2.146985 2.990839 3.555507 4.349638 2.882729 5.425628 4.815351 6.422456 2.997872 5.543683 5.651607 7.641242 6.830130 6.917556 1.078912 7.421357 3.154936 3.877337 5.021605 3.821521 2.754415 6.107094 5.168888 6.071963 6.883984 5.330194 5.555246 7.497543 8.410693 8.175085 7.521107 7.663447 0.000000 11.058556 3.133953 2.100090 2.152864 6.131949 5.289271 4.919702 4.469062 5.057547 6.690711 5.262895 5.647781 7.840067 7.065060 5.966789 9.100331 8.437542 3.137904 9.354052 1.079248 4.085904 5.823689 4.581773 5.159478 6.070488 4.427699 4.458636 6.082038 7.886092 6.457503 5.474284 6.412579 6.871211 9.991069 8.899365 4.166555 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4835694 0.1682264 0.1421749 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= 550 RedAO= T EigKep= 1.20D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.28D-07 NBFU= 548 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= 565 564 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28729885611 -1261.28729886 1 1.256703368020e+03 -6.155985726991e+03 2.036613931844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.13% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.45D+02 5.82D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.49D+01 1.21D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 8.65D-01 6.75D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.27D-03 3.72D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.85D-06 2.28D-04. 100 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.35D-08 1.11D-05. 34 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.63D-11 4.26D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.01D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.73D-15 Solved reduced A of dimension 692 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.376 -2.338 189.194 6.123 -21.903 164.464 366.694 -7.237 283.172 12.323 -53.061 280.042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67032.700S Tue Jul 27 14:46:11 2021 -8.43652977e-01 9.47731154e-01 -6.72248283e-01 2.72376215e+02 -2.33824177e+00 1.89194424e+02 6.12336522e+00 -2.19033094e+01 1.64463925e+02 0.0009 0.0010 0.0010 1.5984 3.0391 6.3884 19.4710 29.9150 48.6029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4647 29.9131 48.6022 51.1580 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-0.000002575 0.000004242 0.000001648 -0.000002036 -0.000002315 -0.000000043 0.000002122 0.000000104 -0.000004835 0.000002687 -0.000000208 0.000000307 -0.000000684 0.000001412 -0.000002608 -0.000000266 0.000000280 -0.000000069 0.000001460 0.000000329 0.000000543 -0.000001241 -0.000002502 -0.000000318 0.000001290 0.000000383 -0.000003346 0.000000609 0.000000955 -0.000004176 -0.000000560 -0.000004811 -0.000002137 0.000001134 -0.000004718 0.000009629 0.000001898 0.000003702 -0.000000456 0.000000924 0.000000672 -0.000000929 0.000000633 0.000001685 0.000000179 0.000000841 -0.000000780 0.000004574 -0.000001423 0.000000093 -0.000001981 -0.000000639 -0.000000755 0.000002014 -0.000000595 -0.000001365 0.000000274 -0.000000940 0.000001164 -0.000000194 -0.000000118 -0.000000005 0.000000975 0.000000578 0.000000491 0.000000011 0.000000834 -0.000000071 -0.000003177 -0.000001351 -0.000000745 0.000000754 -0.000001226 0.000000494 0.000000928 -0.000000097 -0.000000642 0.000002061 -0.000000587 -0.000000057 -0.000001305 0.000001673 -0.000000397 -0.000000491 -0.000000072 0.000001337 -0.000001138 0.000000054 0.000000382 0.000000710 -0.000000511 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF36/opt-b #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 myclobutanil CONF36 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 35 14 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 1 34.9688527 14.0030740 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 1.0078250 3 2 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 1 14.2400000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4225295003 37 37 37 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 -0.0414012292 0.000000 8.260776 0.000000 8.980916 1.362247 0.000000 10.380374 2.193834 2.263442 0.000000 7.438620 3.649822 4.775420 4.543315 0.000000 6.093094 2.525417 3.373818 4.437885 2.625308 0.000000 6.781332 2.999017 3.269718 4.585185 3.420840 1.564851 0.000000 6.831998 1.451009 2.443423 3.612458 3.397898 1.564136 2.595938 0.000000 6.768310 3.624168 3.431435 5.295943 4.904057 2.621460 1.529567 3.179022 0.000000 4.555928 3.857846 4.672180 5.897744 3.471064 1.538244 2.564444 2.549396 3.145753 0.000000 7.889729 4.671642 4.157367 5.911695 5.884235 3.965627 2.532334 4.552972 1.533469 4.560833 0.000000 6.738908 2.946458 4.028791 4.325782 1.152962 1.472699 2.439634 2.429778 3.850175 2.458206 4.965434 0.000000 4.019178 4.990824 5.900301 6.867132 3.484892 2.551999 3.418805 3.769905 4.184474 1.398835 5.417187 2.804939 0.000000 4.019231 4.368339 4.978876 6.544876 4.795758 2.561273 3.355665 2.974279 3.311173 1.399496 4.761686 3.744645 2.399435 0.000000 8.289913 5.706358 4.993432 6.967423 7.315477 5.168118 3.903321 5.542235 2.548045 5.541308 1.530805 6.330770 6.460436 5.385063 0.000000 2.726842 6.233618 7.102561 8.191079 4.790849 3.841035 4.619959 4.912619 5.110560 2.433170 6.295811 4.182798 1.391815 2.781942 7.141466 0.000000 2.725522 5.743441 6.352593 7.920693 5.820293 3.847242 4.574462 4.327131 4.420898 2.433073 5.740084 4.867186 2.780524 1.392382 6.181375 2.416122 0.000000 9.211729 1.354584 2.216744 1.319272 3.495738 3.391249 3.905616 2.543795 4.786499 4.780044 5.688666 3.215743 5.706626 5.486154 6.827784 7.010554 6.830399 0.000000 1.755884 6.539547 7.284986 8.644074 5.808187 4.337319 5.086580 5.126549 5.200242 2.800047 6.429693 5.032204 2.400736 2.401803 7.009705 1.390318 1.390172 7.486639 0.000000 10.190873 2.093237 1.321839 1.361916 5.150513 4.353408 4.197999 3.484582 4.538233 5.772592 5.015608 4.657127 6.899956 6.219464 5.889177 8.174001 7.604435 2.097106 8.471019 0.000000 7.841996 2.644630 2.753276 3.776970 3.381796 2.165087 1.093544 2.805241 2.154527 3.487474 2.728554 2.612501 4.314117 4.318126 4.166266 5.594411 5.598733 3.320961 6.128520 3.415201 0.000000 6.600826 3.977104 4.312184 5.410131 3.425452 2.157398 1.094270 3.513111 2.159706 2.771506 2.783833 2.627336 3.184121 3.728709 4.202514 4.324322 4.744134 4.722225 4.980993 5.132999 1.756314 0.000000 6.666298 2.038425 2.499677 4.184995 4.424356 2.190697 2.893013 1.085685 2.916839 2.776950 4.320385 3.382631 4.147574 2.680666 5.043336 5.107556 3.999567 3.318007 5.037270 3.737323 3.243689 3.878397 0.000000 6.721761 2.080344 3.259274 3.983676 3.411906 2.182384 3.528415 1.090830 4.193012 2.784791 5.611766 2.639633 3.824345 3.175728 6.579781 4.869221 4.372886 2.765364 5.084501 4.129310 3.764256 4.315419 1.765110 0.000000 5.833191 4.358326 4.321443 6.219999 5.297929 2.889671 2.165300 3.583334 1.094548 2.834638 2.157076 4.205558 3.777479 2.710358 2.767097 4.454996 3.590665 5.572278 4.368395 5.510144 3.062834 2.495504 3.196563 4.454550 0.000000 7.164096 3.141493 2.734853 4.846027 5.247528 2.852033 2.162976 2.823622 1.094066 3.487709 2.146999 4.167481 4.732855 3.411802 2.765681 5.658520 4.604187 4.412313 5.595543 3.943785 2.521019 3.065375 2.298266 3.851506 1.765344 0.000000 8.806308 4.408487 3.721019 5.270033 5.841948 4.212878 2.751516 4.633788 2.156136 5.115316 1.095907 5.030464 6.009178 5.457257 2.161060 7.031112 6.564646 5.262553 7.267346 4.341687 2.492156 3.116189 4.519057 5.718679 3.057672 2.483641 0.000000 7.784782 5.343380 5.000899 6.546428 5.882340 4.242835 2.749660 5.138346 2.161338 4.706906 1.096682 5.060514 5.300606 5.067425 2.162578 6.119813 5.920449 6.261990 6.391192 5.792959 3.026188 2.549787 5.046114 6.148951 2.512082 3.054222 1.755901 0.000000 4.860817 5.112369 6.089571 6.747479 2.817979 2.752274 3.524867 4.095797 4.590982 2.156114 5.687439 2.445050 1.083479 3.388236 6.895020 2.134010 3.863842 5.608990 3.375322 6.935012 4.245253 3.103600 4.690920 4.142962 4.373755 5.220129 6.150588 5.456223 0.000000 4.849294 3.985245 4.390733 6.168877 5.250191 2.782610 3.418213 2.702247 3.052419 2.165214 4.506738 4.139976 3.392450 1.081732 4.957642 3.863096 2.123822 5.224148 3.368457 5.684082 4.259928 4.045913 2.040955 3.035152 2.579534 2.823829 5.142880 5.032305 4.302115 0.000000 8.631755 5.449689 4.579565 6.666944 7.584789 5.323765 4.227666 5.382152 2.809263 5.772551 2.176998 6.563574 6.856366 5.473938 1.094396 7.567067 6.334684 6.607367 7.328277 5.478656 4.403736 4.763535 4.746914 6.402081 3.122825 2.579705 2.520550 3.077572 7.358177 4.847054 0.000000 9.197890 6.539937 5.735955 7.577324 8.060204 6.086453 4.708411 6.506280 3.501429 6.522130 2.181449 7.144841 7.362466 6.439234 1.093200 8.043644 7.205119 7.570758 7.965542 6.475658 4.832952 4.885955 6.063406 7.565912 3.773453 3.767128 2.505212 2.505298 7.717536 6.046106 1.767115 0.000000 7.576980 6.235963 5.676026 7.724002 7.618696 5.348601 4.228341 5.825083 2.813506 5.411335 2.179344 6.588771 6.240861 5.080764 1.094671 6.722484 5.657007 7.434753 6.452485 6.696324 4.731231 4.414089 5.253222 6.791532 2.585630 3.135146 3.078003 2.526732 6.785972 4.726031 1.767766 1.767079 0.000000 2.866205 7.123585 8.039024 8.985106 5.208685 4.704670 5.428389 5.854071 6.017730 3.413027 7.102423 4.800201 2.153603 3.864241 7.985432 1.082302 3.395869 7.794547 2.148999 9.053225 6.357961 4.976835 6.134116 5.761380 5.376476 6.644086 7.829070 6.800218 2.459707 4.945338 8.490247 8.829093 7.545468 0.000000 2.863332 6.351423 6.835510 8.545195 6.821265 4.713985 5.358560 4.968141 4.952644 3.413172 6.208256 5.834601 3.862842 2.153949 6.405257 3.395640 1.082321 7.506758 2.148463 8.125405 6.363970 5.613238 4.441768 5.007535 4.067498 4.992863 7.071758 6.476521 4.946137 2.445105 6.453374 7.430481 5.786524 4.287761 0.000000 9.113513 2.142083 3.244143 2.146985 2.990839 3.555507 4.349638 2.882729 5.425628 4.815351 6.422456 2.997872 5.543683 5.651607 7.641242 6.830130 6.917556 1.078912 7.421357 3.154936 3.877337 5.021605 3.821521 2.754415 6.107094 5.168888 6.071963 6.883984 5.330194 5.555246 7.497543 8.410693 8.175085 7.521107 7.663447 0.000000 11.058556 3.133953 2.100090 2.152864 6.131949 5.289271 4.919702 4.469062 5.057547 6.690711 5.262895 5.647781 7.840067 7.065060 5.966789 9.100331 8.437542 3.137904 9.354052 1.079248 4.085904 5.823689 4.581773 5.159478 6.070488 4.427699 4.458636 6.082038 7.886092 6.457503 5.474284 6.412579 6.871211 9.991069 8.899365 4.166555 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4835694 0.1682264 0.1421749 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= 550 RedAO= T EigKep= 1.20D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.28D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28729885610 -1261.28729885605 0.000000000048 -1261.28729886 2 1.256703367921e+03 -6.155985727726e+03 2.036613932678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT844.400S Tue Jul 27 14:47:05 2021 GINC-DEPAZ11 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2872989 RMSD=8.332e-09 Dipole=0.0393825,1.115922,-0.9027908 Quadrupole=8.8580795,-11.5688124,2.7107329,2.0024665,1.3572438,4.4372406 PG=C01 [X(C15H17Cl1N4)] 0 -2.1129443664 5.0793354562 0.6674195855 0 -0.2549587023 -2.8510779443 -0.7098439686 0 0.6689955675 -3.1336709795 -1.6701396648 0 0.2167733586 -4.9759364436 -0.4353422705 0 -0.4333262907 -1.8478546997 2.7948574932 0 -0.029903673 -0.6440962952 0.4969331652 0 1.5168586241 -0.6342376239 0.2598905458 0 -0.7835236706 -1.5072577465 -0.567740749 0 1.9839291472 -0.0230321266 -1.062172035 0 -0.6022381219 0.7831448653 0.5370712514 0 3.505299249 -0.1270235011 -1.2238730213 0 -0.2580087624 -1.3002865599 1.7954807654 0 -0.7324233316 1.4639010981 1.7521274006 0 -0.94508013 1.4618022586 -0.637864154 0 3.9983538167 0.4854041127 -2.5373394102 0 -1.1906756673 2.7772002421 1.8011135133 0 -1.408768424 2.7742994689 -0.605143864 0 -0.5041349051 -3.967386032 0.0158724651 0 -1.5282294248 3.42440972 0.6178295464 0 0.9151780355 -4.4155118437 -1.4614862497 0 1.8707331736 -1.6668245541 0.3260353556 0 1.9674921253 -0.0914405412 1.0963878108 0 -0.703316495 -1.0479396965 -1.5482021987 0 -1.8395744156 -1.5666744304 -0.3010277868 0 1.6875331966 1.0292622885 -1.1156676443 0 1.5105727634 -0.541794531 -1.9010996238 0 3.7984857605 -1.1819493956 -1.1771311347 0 3.9962659031 0.368954468 -0.3779002218 0 -0.4814378544 0.9674477191 2.6818941302 0 -0.8448544207 0.9873150362 -1.6047975014 0 3.5450828274 -0.0166115349 -3.3977050642 0 5.0837891003 0.399104192 -2.6346461536 0 3.7414688511 1.5477628885 -2.598229642 0 -1.2888329737 3.2898906641 2.7492122908 0 -1.6714414802 3.2869556166 -1.5214432789 0 -1.192813159 -3.9858457179 0.8461926549 0 1.6151048869 -4.9649504118 -2.0722202683 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF36/opt-b #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 myclobutanil CONF36 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 35 14 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 1 34.9688527 14.0030740 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 1.0078250 3 2 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 1 14.2400000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.4225295003 37 37 37 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 -0.0414012292 0.000000 8.260776 0.000000 8.980916 1.362247 0.000000 10.380374 2.193834 2.263442 0.000000 7.438620 3.649822 4.775420 4.543315 0.000000 6.093094 2.525417 3.373818 4.437885 2.625308 0.000000 6.781332 2.999017 3.269718 4.585185 3.420840 1.564851 0.000000 6.831998 1.451009 2.443423 3.612458 3.397898 1.564136 2.595938 0.000000 6.768310 3.624168 3.431435 5.295943 4.904057 2.621460 1.529567 3.179022 0.000000 4.555928 3.857846 4.672180 5.897744 3.471064 1.538244 2.564444 2.549396 3.145753 0.000000 7.889729 4.671642 4.157367 5.911695 5.884235 3.965627 2.532334 4.552972 1.533469 4.560833 0.000000 6.738908 2.946458 4.028791 4.325782 1.152962 1.472699 2.439634 2.429778 3.850175 2.458206 4.965434 0.000000 4.019178 4.990824 5.900301 6.867132 3.484892 2.551999 3.418805 3.769905 4.184474 1.398835 5.417187 2.804939 0.000000 4.019231 4.368339 4.978876 6.544876 4.795758 2.561273 3.355665 2.974279 3.311173 1.399496 4.761686 3.744645 2.399435 0.000000 8.289913 5.706358 4.993432 6.967423 7.315477 5.168118 3.903321 5.542235 2.548045 5.541308 1.530805 6.330770 6.460436 5.385063 0.000000 2.726842 6.233618 7.102561 8.191079 4.790849 3.841035 4.619959 4.912619 5.110560 2.433170 6.295811 4.182798 1.391815 2.781942 7.141466 0.000000 2.725522 5.743441 6.352593 7.920693 5.820293 3.847242 4.574462 4.327131 4.420898 2.433073 5.740084 4.867186 2.780524 1.392382 6.181375 2.416122 0.000000 9.211729 1.354584 2.216744 1.319272 3.495738 3.391249 3.905616 2.543795 4.786499 4.780044 5.688666 3.215743 5.706626 5.486154 6.827784 7.010554 6.830399 0.000000 1.755884 6.539547 7.284986 8.644074 5.808187 4.337319 5.086580 5.126549 5.200242 2.800047 6.429693 5.032204 2.400736 2.401803 7.009705 1.390318 1.390172 7.486639 0.000000 10.190873 2.093237 1.321839 1.361916 5.150513 4.353408 4.197999 3.484582 4.538233 5.772592 5.015608 4.657127 6.899956 6.219464 5.889177 8.174001 7.604435 2.097106 8.471019 0.000000 7.841996 2.644630 2.753276 3.776970 3.381796 2.165087 1.093544 2.805241 2.154527 3.487474 2.728554 2.612501 4.314117 4.318126 4.166266 5.594411 5.598733 3.320961 6.128520 3.415201 0.000000 6.600826 3.977104 4.312184 5.410131 3.425452 2.157398 1.094270 3.513111 2.159706 2.771506 2.783833 2.627336 3.184121 3.728709 4.202514 4.324322 4.744134 4.722225 4.980993 5.132999 1.756314 0.000000 6.666298 2.038425 2.499677 4.184995 4.424356 2.190697 2.893013 1.085685 2.916839 2.776950 4.320385 3.382631 4.147574 2.680666 5.043336 5.107556 3.999567 3.318007 5.037270 3.737323 3.243689 3.878397 0.000000 6.721761 2.080344 3.259274 3.983676 3.411906 2.182384 3.528415 1.090830 4.193012 2.784791 5.611766 2.639633 3.824345 3.175728 6.579781 4.869221 4.372886 2.765364 5.084501 4.129310 3.764256 4.315419 1.765110 0.000000 5.833191 4.358326 4.321443 6.219999 5.297929 2.889671 2.165300 3.583334 1.094548 2.834638 2.157076 4.205558 3.777479 2.710358 2.767097 4.454996 3.590665 5.572278 4.368395 5.510144 3.062834 2.495504 3.196563 4.454550 0.000000 7.164096 3.141493 2.734853 4.846027 5.247528 2.852033 2.162976 2.823622 1.094066 3.487709 2.146999 4.167481 4.732855 3.411802 2.765681 5.658520 4.604187 4.412313 5.595543 3.943785 2.521019 3.065375 2.298266 3.851506 1.765344 0.000000 8.806308 4.408487 3.721019 5.270033 5.841948 4.212878 2.751516 4.633788 2.156136 5.115316 1.095907 5.030464 6.009178 5.457257 2.161060 7.031112 6.564646 5.262553 7.267346 4.341687 2.492156 3.116189 4.519057 5.718679 3.057672 2.483641 0.000000 7.784782 5.343380 5.000899 6.546428 5.882340 4.242835 2.749660 5.138346 2.161338 4.706906 1.096682 5.060514 5.300606 5.067425 2.162578 6.119813 5.920449 6.261990 6.391192 5.792959 3.026188 2.549787 5.046114 6.148951 2.512082 3.054222 1.755901 0.000000 4.860817 5.112369 6.089571 6.747479 2.817979 2.752274 3.524867 4.095797 4.590982 2.156114 5.687439 2.445050 1.083479 3.388236 6.895020 2.134010 3.863842 5.608990 3.375322 6.935012 4.245253 3.103600 4.690920 4.142962 4.373755 5.220129 6.150588 5.456223 0.000000 4.849294 3.985245 4.390733 6.168877 5.250191 2.782610 3.418213 2.702247 3.052419 2.165214 4.506738 4.139976 3.392450 1.081732 4.957642 3.863096 2.123822 5.224148 3.368457 5.684082 4.259928 4.045913 2.040955 3.035152 2.579534 2.823829 5.142880 5.032305 4.302115 0.000000 8.631755 5.449689 4.579565 6.666944 7.584789 5.323765 4.227666 5.382152 2.809263 5.772551 2.176998 6.563574 6.856366 5.473938 1.094396 7.567067 6.334684 6.607367 7.328277 5.478656 4.403736 4.763535 4.746914 6.402081 3.122825 2.579705 2.520550 3.077572 7.358177 4.847054 0.000000 9.197890 6.539937 5.735955 7.577324 8.060204 6.086453 4.708411 6.506280 3.501429 6.522130 2.181449 7.144841 7.362466 6.439234 1.093200 8.043644 7.205119 7.570758 7.965542 6.475658 4.832952 4.885955 6.063406 7.565912 3.773453 3.767128 2.505212 2.505298 7.717536 6.046106 1.767115 0.000000 7.576980 6.235963 5.676026 7.724002 7.618696 5.348601 4.228341 5.825083 2.813506 5.411335 2.179344 6.588771 6.240861 5.080764 1.094671 6.722484 5.657007 7.434753 6.452485 6.696324 4.731231 4.414089 5.253222 6.791532 2.585630 3.135146 3.078003 2.526732 6.785972 4.726031 1.767766 1.767079 0.000000 2.866205 7.123585 8.039024 8.985106 5.208685 4.704670 5.428389 5.854071 6.017730 3.413027 7.102423 4.800201 2.153603 3.864241 7.985432 1.082302 3.395869 7.794547 2.148999 9.053225 6.357961 4.976835 6.134116 5.761380 5.376476 6.644086 7.829070 6.800218 2.459707 4.945338 8.490247 8.829093 7.545468 0.000000 2.863332 6.351423 6.835510 8.545195 6.821265 4.713985 5.358560 4.968141 4.952644 3.413172 6.208256 5.834601 3.862842 2.153949 6.405257 3.395640 1.082321 7.506758 2.148463 8.125405 6.363970 5.613238 4.441768 5.007535 4.067498 4.992863 7.071758 6.476521 4.946137 2.445105 6.453374 7.430481 5.786524 4.287761 0.000000 9.113513 2.142083 3.244143 2.146985 2.990839 3.555507 4.349638 2.882729 5.425628 4.815351 6.422456 2.997872 5.543683 5.651607 7.641242 6.830130 6.917556 1.078912 7.421357 3.154936 3.877337 5.021605 3.821521 2.754415 6.107094 5.168888 6.071963 6.883984 5.330194 5.555246 7.497543 8.410693 8.175085 7.521107 7.663447 0.000000 11.058556 3.133953 2.100090 2.152864 6.131949 5.289271 4.919702 4.469062 5.057547 6.690711 5.262895 5.647781 7.840067 7.065060 5.966789 9.100331 8.437542 3.137904 9.354052 1.079248 4.085904 5.823689 4.581773 5.159478 6.070488 4.427699 4.458636 6.082038 7.886092 6.457503 5.474284 6.412579 6.871211 9.991069 8.899365 4.166555 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4835694 0.1682264 0.1421749 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= 550 RedAO= T EigKep= 1.20D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.28D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28729885609 -1261.28729885615 -0.000000000056 -1261.28729886 2 1.256703367921e+03 -6.155985727726e+03 2.036613932678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0843 243.86 0.0034 0.000 74 77 -0.27880 74 78 0.25322 76 77 0.41152 76 78 0.42605 -1261.10045604 2 Singlet-A 5.5819 222.12 0.2172 0.000 74 77 0.19264 74 78 0.17550 76 77 0.47757 76 78 -0.44120 3 Singlet-A 5.9061 209.92 0.0047 0.000 75 77 0.68673 75 78 -0.11794 4 Singlet-A 5.9557 208.18 0.0027 0.000 73 77 0.17324 73 79 0.34409 75 77 0.13924 75 78 0.54965 5 Singlet-A 5.9631 207.92 0.0020 0.000 73 77 0.24897 73 79 0.47492 73 80 -0.12149 75 78 -0.41622 6 Singlet-A 6.0787 203.96 0.0007 0.000 76 79 0.41697 76 80 0.46435 76 81 -0.24385 76 82 0.16820 7 Singlet-A 6.2054 199.80 0.0081 0.000 73 77 -0.15931 76 79 0.53412 76 80 -0.31039 76 81 0.19839 76 82 -0.14926 8 Singlet-A 6.2389 198.73 0.0009 0.000 73 77 0.59640 73 79 -0.30701 74 77 0.11525 76 79 0.11534 9 Singlet-A 6.2504 198.36 0.0034 0.000 73 78 0.69112 74 78 0.11803 10 Singlet-A 6.3795 194.35 0.1055 0.000 74 77 0.33732 74 78 -0.27416 76 77 0.17051 76 78 0.22416 76 80 -0.21000 76 81 -0.30068 76 82 0.15205 PT31728.300S Tue Jul 27 15:20:09 2021 GINC-DEPAZ11 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2872989 RMSD=8.340e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.1129443664 5.0793354562 0.6674195855 0 -0.2549587023 -2.8510779443 -0.7098439686 0 0.6689955675 -3.1336709795 -1.6701396648 0 0.2167733586 -4.9759364436 -0.4353422705 0 -0.4333262907 -1.8478546997 2.7948574932 0 -0.029903673 -0.6440962952 0.4969331652 0 1.5168586241 -0.6342376239 0.2598905458 0 -0.7835236706 -1.5072577465 -0.567740749 0 1.9839291472 -0.0230321266 -1.062172035 0 -0.6022381219 0.7831448653 0.5370712514 0 3.505299249 -0.1270235011 -1.2238730213 0 -0.2580087624 -1.3002865599 1.7954807654 0 -0.7324233316 1.4639010981 1.7521274006 0 -0.94508013 1.4618022586 -0.637864154 0 3.9983538167 0.4854041127 -2.5373394102 0 -1.1906756673 2.7772002421 1.8011135133 0 -1.408768424 2.7742994689 -0.605143864 0 -0.5041349051 -3.967386032 0.0158724651 0 -1.5282294248 3.42440972 0.6178295464 0 0.9151780355 -4.4155118437 -1.4614862497 0 1.8707331736 -1.6668245541 0.3260353556 0 1.9674921253 -0.0914405412 1.0963878108 0 -0.703316495 -1.0479396965 -1.5482021987 0 -1.8395744156 -1.5666744304 -0.3010277868 0 1.6875331966 1.0292622885 -1.1156676443 0 1.5105727634 -0.541794531 -1.9010996238 0 3.7984857605 -1.1819493956 -1.1771311347 0 3.9962659031 0.368954468 -0.3779002218 0 -0.4814378544 0.9674477191 2.6818941302 0 -0.8448544207 0.9873150362 -1.6047975014 0 3.5450828274 -0.0166115349 -3.3977050642 0 5.0837891003 0.399104192 -2.6346461536 0 3.7414688511 1.5477628885 -2.598229642 0 -1.2888329737 3.2898906641 2.7492122908 0 -1.6714414802 3.2869556166 -1.5214432789 0 -1.192813159 -3.9858457179 0.8461926549 0 1.6151048869 -4.9649504118 -2.0722202683 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF36/opt-b #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 myclobutanil CONF36 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 35 14 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 1 34.9688527 14.0030740 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 1.0078250 3 2 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 1 14.2400000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1601.4225295003 37 37 37 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 -0.0414012292 0.000000 8.260776 0.000000 8.980916 1.362247 0.000000 10.380374 2.193834 2.263442 0.000000 7.438620 3.649822 4.775420 4.543315 0.000000 6.093094 2.525417 3.373818 4.437885 2.625308 0.000000 6.781332 2.999017 3.269718 4.585185 3.420840 1.564851 0.000000 6.831998 1.451009 2.443423 3.612458 3.397898 1.564136 2.595938 0.000000 6.768310 3.624168 3.431435 5.295943 4.904057 2.621460 1.529567 3.179022 0.000000 4.555928 3.857846 4.672180 5.897744 3.471064 1.538244 2.564444 2.549396 3.145753 0.000000 7.889729 4.671642 4.157367 5.911695 5.884235 3.965627 2.532334 4.552972 1.533469 4.560833 0.000000 6.738908 2.946458 4.028791 4.325782 1.152962 1.472699 2.439634 2.429778 3.850175 2.458206 4.965434 0.000000 4.019178 4.990824 5.900301 6.867132 3.484892 2.551999 3.418805 3.769905 4.184474 1.398835 5.417187 2.804939 0.000000 4.019231 4.368339 4.978876 6.544876 4.795758 2.561273 3.355665 2.974279 3.311173 1.399496 4.761686 3.744645 2.399435 0.000000 8.289913 5.706358 4.993432 6.967423 7.315477 5.168118 3.903321 5.542235 2.548045 5.541308 1.530805 6.330770 6.460436 5.385063 0.000000 2.726842 6.233618 7.102561 8.191079 4.790849 3.841035 4.619959 4.912619 5.110560 2.433170 6.295811 4.182798 1.391815 2.781942 7.141466 0.000000 2.725522 5.743441 6.352593 7.920693 5.820293 3.847242 4.574462 4.327131 4.420898 2.433073 5.740084 4.867186 2.780524 1.392382 6.181375 2.416122 0.000000 9.211729 1.354584 2.216744 1.319272 3.495738 3.391249 3.905616 2.543795 4.786499 4.780044 5.688666 3.215743 5.706626 5.486154 6.827784 7.010554 6.830399 0.000000 1.755884 6.539547 7.284986 8.644074 5.808187 4.337319 5.086580 5.126549 5.200242 2.800047 6.429693 5.032204 2.400736 2.401803 7.009705 1.390318 1.390172 7.486639 0.000000 10.190873 2.093237 1.321839 1.361916 5.150513 4.353408 4.197999 3.484582 4.538233 5.772592 5.015608 4.657127 6.899956 6.219464 5.889177 8.174001 7.604435 2.097106 8.471019 0.000000 7.841996 2.644630 2.753276 3.776970 3.381796 2.165087 1.093544 2.805241 2.154527 3.487474 2.728554 2.612501 4.314117 4.318126 4.166266 5.594411 5.598733 3.320961 6.128520 3.415201 0.000000 6.600826 3.977104 4.312184 5.410131 3.425452 2.157398 1.094270 3.513111 2.159706 2.771506 2.783833 2.627336 3.184121 3.728709 4.202514 4.324322 4.744134 4.722225 4.980993 5.132999 1.756314 0.000000 6.666298 2.038425 2.499677 4.184995 4.424356 2.190697 2.893013 1.085685 2.916839 2.776950 4.320385 3.382631 4.147574 2.680666 5.043336 5.107556 3.999567 3.318007 5.037270 3.737323 3.243689 3.878397 0.000000 6.721761 2.080344 3.259274 3.983676 3.411906 2.182384 3.528415 1.090830 4.193012 2.784791 5.611766 2.639633 3.824345 3.175728 6.579781 4.869221 4.372886 2.765364 5.084501 4.129310 3.764256 4.315419 1.765110 0.000000 5.833191 4.358326 4.321443 6.219999 5.297929 2.889671 2.165300 3.583334 1.094548 2.834638 2.157076 4.205558 3.777479 2.710358 2.767097 4.454996 3.590665 5.572278 4.368395 5.510144 3.062834 2.495504 3.196563 4.454550 0.000000 7.164096 3.141493 2.734853 4.846027 5.247528 2.852033 2.162976 2.823622 1.094066 3.487709 2.146999 4.167481 4.732855 3.411802 2.765681 5.658520 4.604187 4.412313 5.595543 3.943785 2.521019 3.065375 2.298266 3.851506 1.765344 0.000000 8.806308 4.408487 3.721019 5.270033 5.841948 4.212878 2.751516 4.633788 2.156136 5.115316 1.095907 5.030464 6.009178 5.457257 2.161060 7.031112 6.564646 5.262553 7.267346 4.341687 2.492156 3.116189 4.519057 5.718679 3.057672 2.483641 0.000000 7.784782 5.343380 5.000899 6.546428 5.882340 4.242835 2.749660 5.138346 2.161338 4.706906 1.096682 5.060514 5.300606 5.067425 2.162578 6.119813 5.920449 6.261990 6.391192 5.792959 3.026188 2.549787 5.046114 6.148951 2.512082 3.054222 1.755901 0.000000 4.860817 5.112369 6.089571 6.747479 2.817979 2.752274 3.524867 4.095797 4.590982 2.156114 5.687439 2.445050 1.083479 3.388236 6.895020 2.134010 3.863842 5.608990 3.375322 6.935012 4.245253 3.103600 4.690920 4.142962 4.373755 5.220129 6.150588 5.456223 0.000000 4.849294 3.985245 4.390733 6.168877 5.250191 2.782610 3.418213 2.702247 3.052419 2.165214 4.506738 4.139976 3.392450 1.081732 4.957642 3.863096 2.123822 5.224148 3.368457 5.684082 4.259928 4.045913 2.040955 3.035152 2.579534 2.823829 5.142880 5.032305 4.302115 0.000000 8.631755 5.449689 4.579565 6.666944 7.584789 5.323765 4.227666 5.382152 2.809263 5.772551 2.176998 6.563574 6.856366 5.473938 1.094396 7.567067 6.334684 6.607367 7.328277 5.478656 4.403736 4.763535 4.746914 6.402081 3.122825 2.579705 2.520550 3.077572 7.358177 4.847054 0.000000 9.197890 6.539937 5.735955 7.577324 8.060204 6.086453 4.708411 6.506280 3.501429 6.522130 2.181449 7.144841 7.362466 6.439234 1.093200 8.043644 7.205119 7.570758 7.965542 6.475658 4.832952 4.885955 6.063406 7.565912 3.773453 3.767128 2.505212 2.505298 7.717536 6.046106 1.767115 0.000000 7.576980 6.235963 5.676026 7.724002 7.618696 5.348601 4.228341 5.825083 2.813506 5.411335 2.179344 6.588771 6.240861 5.080764 1.094671 6.722484 5.657007 7.434753 6.452485 6.696324 4.731231 4.414089 5.253222 6.791532 2.585630 3.135146 3.078003 2.526732 6.785972 4.726031 1.767766 1.767079 0.000000 2.866205 7.123585 8.039024 8.985106 5.208685 4.704670 5.428389 5.854071 6.017730 3.413027 7.102423 4.800201 2.153603 3.864241 7.985432 1.082302 3.395869 7.794547 2.148999 9.053225 6.357961 4.976835 6.134116 5.761380 5.376476 6.644086 7.829070 6.800218 2.459707 4.945338 8.490247 8.829093 7.545468 0.000000 2.863332 6.351423 6.835510 8.545195 6.821265 4.713985 5.358560 4.968141 4.952644 3.413172 6.208256 5.834601 3.862842 2.153949 6.405257 3.395640 1.082321 7.506758 2.148463 8.125405 6.363970 5.613238 4.441768 5.007535 4.067498 4.992863 7.071758 6.476521 4.946137 2.445105 6.453374 7.430481 5.786524 4.287761 0.000000 9.113513 2.142083 3.244143 2.146985 2.990839 3.555507 4.349638 2.882729 5.425628 4.815351 6.422456 2.997872 5.543683 5.651607 7.641242 6.830130 6.917556 1.078912 7.421357 3.154936 3.877337 5.021605 3.821521 2.754415 6.107094 5.168888 6.071963 6.883984 5.330194 5.555246 7.497543 8.410693 8.175085 7.521107 7.663447 0.000000 11.058556 3.133953 2.100090 2.152864 6.131949 5.289271 4.919702 4.469062 5.057547 6.690711 5.262895 5.647781 7.840067 7.065060 5.966789 9.100331 8.437542 3.137904 9.354052 1.079248 4.085904 5.823689 4.581773 5.159478 6.070488 4.427699 4.458636 6.082038 7.886092 6.457503 5.474284 6.412579 6.871211 9.991069 8.899365 4.166555 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4835694 0.1682264 0.1421749 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= 941 RedAO= T EigKep= 1.47D-06 NBF= 941 NBsUse= 936 1.00D-06 EigRej= 9.95D-07 NBFU= 936 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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29181955993 -1261.34603473159 -0.054215171661 -1261.34594115470 0.000093576887 -1261.34629546742 -0.000354312721 -1261.34634873501 -0.000053267585 -1261.34635431728 -0.000005582271 -1261.34635560525 -0.000001287971 -1261.34635571209 -0.000000106836 -1261.34635572437 -0.000000012286 -1261.34635572507 -0.000000000700 -1261.34635572526 -0.000000000184 -1261.34635572545 -0.000000000190 -1261.34635573 12 1.256443574457e+03 -6.156084234097e+03 2.036913175643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT28692S Tue Jul 27 15:50:04 2021 GINC-DEPAZ11 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3463557 RMSD=5.078e-09 Dipole=0.0451328,1.1020323,-0.9076782 Quadrupole=8.8429494,-11.3106352,2.4676858,1.9729912,1.3384559,4.4666886 PG=C01 [X(C15H17Cl1N4)] 0 -2.1129443664 5.0793354562 0.6674195855 0 -0.2549587023 -2.8510779443 -0.7098439686 0 0.6689955675 -3.1336709795 -1.6701396648 0 0.2167733586 -4.9759364436 -0.4353422705 0 -0.4333262907 -1.8478546997 2.7948574932 0 -0.029903673 -0.6440962952 0.4969331652 0 1.5168586241 -0.6342376239 0.2598905458 0 -0.7835236706 -1.5072577465 -0.567740749 0 1.9839291472 -0.0230321266 -1.062172035 0 -0.6022381219 0.7831448653 0.5370712514 0 3.505299249 -0.1270235011 -1.2238730213 0 -0.2580087624 -1.3002865599 1.7954807654 0 -0.7324233316 1.4639010981 1.7521274006 0 -0.94508013 1.4618022586 -0.637864154 0 3.9983538167 0.4854041127 -2.5373394102 0 -1.1906756673 2.7772002421 1.8011135133 0 -1.408768424 2.7742994689 -0.605143864 0 -0.5041349051 -3.967386032 0.0158724651 0 -1.5282294248 3.42440972 0.6178295464 0 0.9151780355 -4.4155118437 -1.4614862497 0 1.8707331736 -1.6668245541 0.3260353556 0 1.9674921253 -0.0914405412 1.0963878108 0 -0.703316495 -1.0479396965 -1.5482021987 0 -1.8395744156 -1.5666744304 -0.3010277868 0 1.6875331966 1.0292622885 -1.1156676443 0 1.5105727634 -0.541794531 -1.9010996238 0 3.7984857605 -1.1819493956 -1.1771311347 0 3.9962659031 0.368954468 -0.3779002218 0 -0.4814378544 0.9674477191 2.6818941302 0 -0.8448544207 0.9873150362 -1.6047975014 0 3.5450828274 -0.0166115349 -3.3977050642 0 5.0837891003 0.399104192 -2.6346461536 0 3.7414688511 1.5477628885 -2.598229642 0 -1.2888329737 3.2898906641 2.7492122908 0 -1.6714414802 3.2869556166 -1.5214432789 0 -1.192813159 -3.9858457179 0.8461926549 0 1.6151048869 -4.9649504118 -2.0722202683