Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization fenbuconazole CONF1 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512702/Gau-8726.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512702/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF1/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 fenbuconazole CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7293 1.3383 1.4332 1.3426 1.3107 1.3066 1.3495 1.15 1.5475 1.5597 1.5247 1.4666 1.5333 1.0927 1.0895 1.0902 1.0901 1.3908 1.392 1.5029 1.0926 1.0928 1.3908 1.3898 1.3874 1.0831 1.3844 1.0815 1.3852 1.0842 1.3848 1.0833 1.3849 1.082 1.3866 1.0814 1.0793 1.0817 1.3853 1.0813 1.3847 1.0809 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 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 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5933 109.5573 128.7877 102.6293 102.693 110.6041 115.1024 106.891 108.8633 104.5089 110.3408 116.1794 107.169 109.186 108.1688 110.2506 105.2834 113.5992 107.8913 108.407 108.8744 109.9585 107.9461 121.171 120.1826 118.5662 114.3666 109.888 106.7948 110.2332 109.3566 105.7953 120.4288 121.28 118.2215 120.7257 120.4174 118.8414 120.7002 120.7473 118.5384 121.3535 119.7127 118.9305 121.2693 119.7099 119.0042 120.2468 119.5076 120.2435 120.3398 119.4141 120.2446 110.2153 123.0861 126.6979 119.3935 120.3803 120.2262 119.1337 120.5831 120.2828 119.2722 120.4195 120.3052 114.9023 121.7587 123.3357 119.6488 119.6458 120.7053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 16 16 -1 -2 181.4311 estimate D2E/DX2|estimate D2E/DX2 181.6628 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.7592 0.3783 -81.2439 157.9596 41.3012 95.5894 -25.2071 -141.8656 -0.5547 179.1577 -177.6924 2.02 -0.0937 179.263 0.4581 -179.2414 -0.2269 -179.5722 169.2037 48.1691 -65.3852 -66.909 172.0564 58.5021 56.0078 -65.0268 -178.5811 69.1858 -170.572 -52.4993 -58.216 62.0262 -179.9011 -176.1107 -55.8685 62.2042 142.4213 -40.8833 -92.7775 83.9179 21.3656 -161.939 69.213 -55.369 -169.6712 -170.2873 65.1306 -49.1715 -55.6559 179.762 65.4598 178.3413 -3.107 1.5938 -179.8544 -178.6767 2.712 -1.896 179.4926 77.4841 -99.4262 -158.1172 24.9724 -42.2065 140.8832 -175.1598 4.1755 1.8434 -178.8212 174.7695 -3.7312 -2.207 179.2923 -0.2488 179.2251 -178.8231 0.6508 0.8559 -178.6912 179.4974 -0.0497 -0.0656 179.7138 -179.406 0.3734 0.7863 -178.576 179.2973 -0.0649 -0.822 179.1242 179.708 -0.3458 0.5213 -179.425 -179.9353 0.1184 178.4461 -1.4171 -1.334 178.8028 -178.7988 1.0644 0.5641 -179.5727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2179.2860647400 41 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= 638 RedAO= T EigKep= 1.10D-06 NBF= 638 NBsUse= 634 1.00D-06 EigRej= 9.42D-07 NBFU= 634 Berny optimization. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00298 0.00497 0.00832 0.01105 0.01406 0.01579 0.01764 0.01832 0.01850 0.02148 0.02239 0.02248 0.02259 0.02265 0.02270 0.02273 0.02277 0.02285 0.02286 0.02288 0.02290 0.02297 0.02336 0.02602 0.02607 0.02708 0.03445 0.04016 0.04057 0.04500 0.04748 0.05080 0.05249 0.05583 0.06112 0.06649 0.07099 0.08154 0.08866 0.09128 0.09674 0.09811 0.12735 0.13002 0.13647 0.15829 0.15900 0.15984 0.15992 0.15996 0.15998 0.15999 0.16000 0.16003 0.16018 0.16036 0.18586 0.20437 0.21318 0.21999 0.22009 0.22113 0.22568 0.23151 0.23462 0.23661 0.24872 0.24989 0.25174 0.25506 0.26593 0.27514 0.28692 0.28942 0.29862 0.32050 0.33062 0.34481 0.34527 0.34554 0.34746 0.34771 0.34926 0.35488 0.35516 0.35614 0.35688 0.35756 0.35790 0.35821 0.35829 0.35835 0.35887 0.36055 0.36245 0.37016 0.41463 0.43115 0.43255 0.43391 0.43397 0.46224 0.47330 0.47577 0.47613 0.47947 0.48051 0.48154 0.48432 0.48582 0.52023 0.54510 0.55273 0.60947 0.67671 1.34358 -3.22235574e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32774 2.57137 2.73493 2.55803 2.50000 2.49187 2.57403 2.17891 2.95085 2.97845 2.90454 2.78099 2.91802 2.06698 2.05882 2.06060 2.06130 2.64045 2.64405 2.85710 2.06663 2.06853 2.64248 2.63865 2.63514 2.04809 2.62757 2.04394 2.62972 2.05147 2.63062 2.04887 2.63025 2.04865 2.63357 2.04733 2.03896 2.04803 2.62917 2.04577 2.62650 2.04498 2.03955 2.12527 1.90833 2.24787 1.78869 1.79396 1.92037 2.00312 1.86823 1.90978 1.82458 1.92907 2.03125 1.86510 1.89330 1.89135 1.92620 1.84705 1.98875 1.87358 1.89019 1.89814 1.91414 1.89689 2.11902 2.09264 2.07098 1.99736 1.91547 1.86347 1.92226 1.90430 1.85470 2.09914 2.11810 2.06455 2.10577 2.09634 2.08080 2.10640 2.10123 2.07530 2.11764 2.08792 2.07742 2.11656 2.08777 2.07820 2.09854 2.08588 2.09871 2.09965 2.08511 2.09836 1.92687 2.14359 2.21270 2.08473 2.10082 2.09762 2.07564 2.11110 2.09641 2.07774 2.10823 2.09703 2.00688 2.12352 2.15274 2.08485 2.08497 2.11335 3.16348 3.17127 3.09130 0.00756 -1.34943 2.83088 0.78568 1.72210 -0.38078 -2.42597 -0.01025 3.12430 -3.08873 0.04583 -0.00273 3.12918 0.00794 -3.12627 -0.00318 -3.13491 2.99898 0.88382 -1.10044 -1.12143 3.04661 1.06234 1.02620 -1.08895 -3.07322 1.23064 -2.96349 -0.89127 -0.98541 1.10365 -3.10732 -3.05182 -0.96276 1.10946 2.40041 -0.77746 -1.71438 1.39093 0.28578 -2.89210 1.27691 -0.89425 -2.89740 -2.90511 1.20691 -0.79624 -0.89006 -3.06123 1.21881 3.12668 -0.04037 0.02093 3.13706 -3.13264 0.03344 -0.02634 3.13975 1.26362 -1.82020 -2.85202 0.34735 -0.82253 2.37684 -3.04956 0.07001 0.03601 -3.12761 3.04603 -0.05615 -0.03890 -3.14108 -0.00178 3.12785 -3.11814 0.01150 0.01261 -3.11742 3.13007 0.00004 -0.00377 3.12840 -3.12347 0.00871 0.00950 -3.11155 3.11189 -0.00916 -0.01233 3.12354 3.14131 -0.00600 0.00696 -3.12892 3.13690 0.00102 3.10744 -0.02695 -0.02482 3.12398 -3.11023 0.02416 0.01096 -3.13783 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00015 0.00019 0.00017 0.00021 0.00017 0.00021 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 3.32777 2.57138 2.73492 2.55802 2.50000 2.49188 2.57403 2.17891 2.95083 2.97847 2.90454 2.78098 2.91803 2.06698 2.05882 2.06060 2.06130 2.64045 2.64406 2.85709 2.06663 2.06853 2.64248 2.63865 2.63513 2.04809 2.62758 2.04393 2.62973 2.05147 2.63062 2.04887 2.63025 2.04865 2.63357 2.04733 2.03896 2.04803 2.62916 2.04577 2.62650 2.04498 2.03955 2.12526 1.90832 2.24789 1.78870 1.79396 1.92037 2.00313 1.86822 1.90980 1.82457 1.92906 2.03127 1.86509 1.89332 1.89132 1.92621 1.84704 1.98877 1.87358 1.89020 1.89812 1.91413 1.89690 2.11900 2.09267 2.07097 1.99738 1.91548 1.86344 1.92225 1.90430 1.85471 2.09913 2.11810 2.06455 2.10578 2.09633 2.08080 2.10641 2.10125 2.07528 2.11764 2.08791 2.07742 2.11655 2.08777 2.07820 2.09854 2.08588 2.09870 2.09965 2.08511 2.09837 1.92687 2.14359 2.21270 2.08473 2.10082 2.09762 2.07563 2.11111 2.09641 2.07773 2.10823 2.09704 2.00687 2.12353 2.15274 2.08484 2.08496 2.11336 3.16350 3.17127 3.09118 0.00741 -1.34957 2.83076 0.78556 1.72200 -0.38085 -2.42606 -0.01016 3.12437 -3.08867 0.04586 -0.00256 3.12919 0.00795 -3.12623 -0.00329 -3.13486 2.99899 0.88386 -1.10040 -1.12138 3.04668 1.06242 1.02623 -1.08890 -3.07316 1.23071 -2.96343 -0.89122 -0.98537 1.10368 -3.10730 -3.05177 -0.96272 1.10949 2.40035 -0.77752 -1.71442 1.39090 0.28573 -2.89214 1.27683 -0.89435 -2.89749 -2.90520 1.20681 -0.79634 -0.89018 -3.06136 1.21868 3.12669 -0.04033 0.02094 3.13710 -3.13266 0.03341 -0.02635 3.13972 1.26377 -1.82001 -2.85185 0.34756 -0.82235 2.37706 -3.04954 0.07003 0.03599 -3.12762 3.04601 -0.05617 -0.03888 -3.14106 -0.00178 3.12786 -3.11816 0.01148 0.01261 -3.11743 3.13009 0.00005 -0.00377 3.12843 -3.12347 0.00872 0.00950 -3.11157 3.11189 -0.00917 -0.01235 3.12352 3.14129 -0.00603 0.00697 -3.12891 3.13693 0.00105 3.10744 -0.02694 -0.02483 3.12397 -3.11023 0.02415 0.01097 -3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000430 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.017649e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.761 1.3607 1.4473 1.3536 1.3229 1.3186 1.3621 1.153 1.5615 1.5761 1.537 1.4716 1.5442 1.0938 1.0895 1.0904 1.0908 1.3973 1.3992 1.5119 1.0936 1.0946 1.3983 1.3963 1.3945 1.0838 1.3905 1.0816 1.3916 1.0856 1.3921 1.0842 1.3919 1.0841 1.3936 1.0834 1.079 1.0838 1.3913 1.0826 1.3899 1.0822 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 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 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7688 109.339 128.7935 102.4846 102.7863 110.0291 114.7703 107.0418 109.4222 104.5405 110.5275 116.3823 106.8621 108.4783 108.3663 110.3634 105.8282 113.9472 107.3483 108.3 108.7556 109.6719 108.6839 121.4107 119.8993 118.6582 114.4401 109.7483 106.7689 110.1375 109.1083 106.2667 120.2718 121.3582 118.29 120.6517 120.1114 119.221 120.688 120.3916 118.9058 121.3319 119.6288 119.0275 121.2697 119.6203 119.0721 120.2372 119.5123 120.2469 120.3011 119.4682 120.2274 110.4014 122.8187 126.7786 119.4463 120.3683 120.1846 118.9253 120.9572 120.1153 119.0455 120.7929 120.1511 114.9858 121.6689 123.3428 119.4528 119.46 121.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 16 -1 181.2541 -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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0564028959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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2.569463 4.746925 3.194929 1.511910 0.000000 7.690913 3.734717 4.532126 5.788224 1.153028 1.471637 2.439468 2.411342 2.472742 3.008895 3.879574 0.000000 6.026775 4.062295 5.084632 5.299236 3.490867 2.559941 3.801340 3.452415 1.397264 4.164217 3.974592 2.811268 0.000000 5.090751 3.067143 3.586072 3.762684 4.834993 2.542457 3.061843 3.262725 1.399172 3.654642 3.201962 3.765075 2.405247 0.000000 4.019227 5.395325 5.165427 6.256933 5.890307 4.156950 3.250080 5.377555 3.911885 2.524429 1.398342 5.030011 4.846504 3.397990 0.000000 4.019652 5.790192 6.100190 7.028811 4.614933 3.754492 3.536230 5.287675 3.237561 2.536286 1.396315 4.041210 3.512812 3.412666 2.399123 0.000000 5.453894 4.967511 5.951469 5.727384 4.815068 3.843221 4.948466 4.640818 2.425599 5.169065 4.612026 4.197831 1.394454 2.779461 5.270871 3.904139 0.000000 4.393714 4.193234 4.734930 4.347918 5.859777 3.828446 4.401081 4.500455 2.424219 4.761827 3.958664 4.884879 2.779260 1.390450 3.973197 3.807639 2.405552 0.000000 8.117245 1.353650 2.214460 1.318642 5.696113 3.501553 4.293212 2.526207 3.399733 5.659503 5.895829 4.678677 4.244625 3.197845 6.041154 6.393680 4.825953 3.939596 0.000000 4.602074 5.030055 5.812818 5.320199 5.857663 4.344558 5.195439 5.077872 2.807724 5.422818 4.605167 5.064909 2.415905 2.414732 4.891440 4.038241 1.391868 1.393628 4.704150 0.000000 2.728753 6.218564 6.047072 6.728868 6.899081 5.144570 4.491413 6.342256 4.522053 3.811438 2.432204 6.042982 5.247826 3.748734 1.391589 2.784364 5.307205 3.825234 6.616939 4.657299 0.000000 2.727682 6.564624 6.867707 7.455452 5.836032 4.819932 4.703183 6.263180 3.944336 3.818875 2.430109 5.238953 4.032303 3.758592 2.782320 1.392065 3.934267 3.647141 6.940160 3.737356 2.421642 0.000000 8.265096 2.092847 1.322943 1.362115 6.732108 4.285871 4.325708 3.486924 4.480809 5.667997 5.944489 5.643523 5.673738 3.910505 5.709364 6.813377 6.292695 4.765155 2.095042 5.911421 6.354665 7.368785 0.000000 1.760966 6.736534 6.823222 7.294902 6.856131 5.404229 5.075616 6.714777 4.512054 4.300656 2.791748 6.110148 4.867410 3.893266 2.396894 2.397569 4.668837 3.636113 7.022949 4.065383 1.391296 1.389883 7.140066 0.000000 7.803975 3.376593 3.288333 5.313760 3.438653 2.150727 1.093801 2.678082 3.509479 2.155268 3.474517 2.654600 4.628705 4.058630 4.128599 4.474194 5.870812 5.428194 4.676769 6.208513 5.442946 5.710979 4.557726 6.099264 0.000000 6.518182 2.834891 2.531560 4.273031 4.430452 2.168806 1.089480 2.803510 2.849202 2.177654 2.768501 3.378641 4.204463 2.793410 2.957676 3.890864 5.176542 4.109199 3.887617 5.142754 4.128102 4.845248 3.519751 4.922347 1.741676 0.000000 8.621264 2.055412 3.302815 3.910370 3.343042 2.185954 3.501328 1.090423 2.786086 4.789015 5.456227 2.586008 3.277863 3.672957 6.182490 5.768767 4.412916 4.714007 2.650367 5.029746 7.044976 6.678826 4.127432 7.245536 3.637815 3.821947 0.000000 8.982323 2.067793 2.645345 4.206020 3.435915 2.198068 2.730307 1.090794 3.486600 4.165853 5.194884 2.670321 4.392089 4.216473 5.844870 5.876266 5.652181 5.515200 3.285279 6.132026 6.950532 6.975310 3.837284 7.433224 2.380847 3.052144 1.772261 0.000000 6.543050 5.146130 5.361462 6.972439 3.012411 2.830658 2.172919 4.243206 3.511377 1.093612 2.149497 2.629107 4.125770 4.241753 3.408039 2.648031 5.207416 5.293662 6.201565 5.712804 4.575280 4.035583 6.466692 4.808097 2.544895 3.074958 4.876305 4.356323 0.000000 6.541230 5.211100 4.970072 6.803113 4.479346 3.524587 2.134929 4.682085 4.266014 1.094620 2.137191 3.879933 5.249706 4.527956 2.731285 3.318875 6.239021 5.638745 6.329016 6.408078 4.090727 4.508206 6.012215 4.801265 2.348298 2.533182 5.577589 4.662742 1.750660 0.000000 6.854490 4.520837 5.618923 6.003551 2.790436 2.767815 4.099007 3.605839 2.155560 4.412644 4.473120 2.435216 1.083804 3.392810 5.537170 3.950972 2.143530 3.862895 4.832090 3.391569 6.057997 4.634943 6.346948 5.643802 4.753399 4.719338 3.255838 4.394958 4.114067 5.489131 0.000000 5.329568 2.784400 2.890667 3.336081 5.274214 2.742039 2.787228 3.275733 2.158421 3.521879 3.185099 4.143071 3.392271 1.081606 3.059790 3.795930 3.860889 2.134743 3.066018 3.386499 3.554309 4.207346 3.173758 4.077952 3.713385 2.158064 3.937159 4.077876 4.326276 4.193525 4.297728 0.000000 4.868598 5.277720 4.783886 6.074179 6.262773 4.380582 3.207587 5.396561 4.405877 2.722499 2.152865 5.359227 5.524582 3.836995 1.085592 3.386128 6.064093 4.573593 6.010051 5.654851 2.140350 3.867878 5.319747 3.377877 3.901370 2.686503 6.321476 5.722852 3.748721 2.586531 6.202603 3.207540 0.000000 4.867195 5.968671 6.449391 7.420103 3.903507 3.664827 3.704229 5.225743 3.273092 2.741914 2.149818 3.555064 3.241521 3.848411 3.385145 1.084216 3.776253 4.302473 6.618148 4.272150 3.868456 2.140126 7.271213 3.376904 4.527909 4.311585 5.568182 5.772142 2.415819 3.614201 3.390091 4.384213 4.287221 0.000000 5.955711 5.898586 6.955787 6.654427 5.215078 4.705758 5.874447 5.470036 3.402487 6.004324 5.451200 4.803529 2.146894 3.863519 6.187349 4.560359 1.084099 3.391680 5.707237 2.152381 6.153509 4.492580 7.298556 5.346681 6.752262 6.192775 5.093528 6.449011 5.897426 7.086764 2.457609 4.944971 7.038406 4.263945 0.000000 4.098585 4.707092 5.020279 4.417058 6.862333 4.684241 5.036793 5.257984 3.400456 5.367800 4.437938 5.848597 3.862585 2.142252 4.104756 4.408709 3.390613 1.083401 4.328467 2.153179 3.698929 4.032642 4.811665 3.639430 6.055116 4.545343 5.555843 6.235082 6.030850 6.121572 4.946201 2.446239 4.606596 5.073010 4.292307 0.000000 8.266572 2.140029 3.241340 2.146321 5.658700 3.762089 4.850754 2.854129 3.418632 6.133344 6.297259 4.738147 3.913579 3.398420 6.573042 6.576815 4.359693 3.907842 1.078970 4.367083 7.055645 7.055884 3.153127 7.263060 5.292391 4.614038 2.560907 3.723955 6.543236 6.922637 4.435779 3.592661 6.694399 6.688354 5.109495 4.412512 0.000000 4.486527 5.993482 6.743511 6.022696 6.859637 5.428252 6.241796 6.124773 3.891391 6.388480 5.437017 6.115975 3.399789 3.396759 5.599406 4.760072 2.153392 2.153035 5.524784 1.083773 5.124026 4.176591 6.706146 4.373873 7.270094 6.140595 6.030006 7.189671 6.677936 7.347967 4.286663 4.278342 6.397632 5.026931 2.485875 2.483955 5.123757 0.000000 2.863418 6.705296 6.372992 6.925985 7.878530 5.960821 5.235443 7.019684 5.343999 4.680284 3.415380 6.972600 6.137445 4.383980 2.158325 3.866905 6.114851 4.346997 7.014411 5.289586 1.082574 3.399451 6.506549 2.149209 6.134632 4.694791 7.763577 7.613518 5.529150 4.816019 7.008565 4.023022 2.475325 4.950984 6.977843 3.956472 7.523446 5.642326 0.000000 2.862590 7.256881 7.698207 8.127496 6.167025 5.451762 5.550286 6.884315 4.450907 4.689454 3.411723 5.699261 4.195436 4.388986 3.864433 2.156690 3.850581 4.055595 7.536829 3.769340 3.399579 1.082158 8.175593 2.147971 6.547865 5.777328 7.158148 7.646128 4.725821 5.436343 4.699290 5.007690 4.949963 2.472974 4.156699 4.486726 7.512469 4.016462 4.288510 0.000000 8.578093 3.133370 2.101021 2.153207 7.650483 5.182436 4.976981 4.474716 5.388866 6.220273 6.448861 6.557956 6.627633 4.677503 6.009793 7.421713 7.191809 5.448084 3.136117 6.685147 6.601154 7.917074 1.079285 7.524903 5.156452 4.051321 5.176547 4.709305 7.106904 6.413215 7.341237 3.806201 5.469332 7.979311 8.219572 5.315711 4.165211 7.417278 6.588646 8.780914 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407546 0.1713792 0.1568085 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2138.9697312295 41 41 41 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 -0.0529251884 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2185.6375725955 41 41 41 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 -0.0591090553 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2148.5703390952 41 41 41 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 -0.0539275015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2140.7196786846 41 41 41 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 -0.0531313754 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2155.9199189303 41 41 41 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 -0.0549330041 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2152.9893313260 41 41 41 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 -0.0544992682 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2154.6301457211 41 41 41 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 -0.0547041388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2164.3452437019 41 41 41 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 -0.0557936304 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2163.9986349011 41 41 41 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 -0.0557167333 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2164.9013509689 41 41 41 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 -0.0558282878 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2167.0878942821 41 41 41 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 -0.0561706367 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2165.2932272591 41 41 41 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 -0.0559064356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2163.2305281855 41 41 41 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 -0.0556623868 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2162.8161523605 41 41 41 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 -0.0556203126 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2163.0281110819 41 41 41 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 -0.0556480675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2162.9534960202 41 41 41 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 -0.0556422721 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2163.1938261679 41 41 41 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 -0.0556733777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2163.1894184829 41 41 41 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 -0.0556751643 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= 638 RedAO= T EigKep= 1.01D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.13D-07 NBFU= 635 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.18680763951 -1413.38278039912 -0.195972759609 -1413.67132270811 -0.288542308992 -1413.27938982119 0.391932886914 -1413.71442705914 -0.435037237943 -1413.75145383691 -0.037026777774 -1413.75205109352 -0.000597256604 -1413.75207700699 -0.000025913475 -1413.75207918623 -0.000002179243 -1413.75207963001 -0.000000443780 -1413.75207965073 -0.000000020714 -1413.75207965454 -0.000000003809 -1413.75207965519 -0.000000000652 -1413.75207965512 0.000000000068 -1413.75207965517 -0.000000000055 -1413.75207965530 -0.000000000129 -1413.75207966 16 1.409163752187e+03 -7.666678579792e+03 2.664533086106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -1.44854279e-01 -1.74500577e-01 -6.16099563e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 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 0.010859145 0.008720421 -0.003079213 0.000521050 -0.007163734 -0.009096721 -0.001587770 -0.010459727 0.015769459 -0.000764076 0.015368366 -0.000770355 0.000045406 -0.006213935 -0.003290620 0.000686211 -0.003334507 -0.001469823 -0.003219673 0.000358947 0.005150318 -0.004988938 -0.005885796 -0.004202072 -0.000033319 0.000757449 -0.000024271 0.000575424 -0.004215616 0.002230341 -0.000566561 -0.002520907 0.001427905 0.000125108 0.002070486 0.000938007 -0.001204497 -0.003932539 -0.003704941 -0.001258881 0.001907887 0.005014745 -0.002014709 0.000690688 0.004716440 -0.000254063 -0.004431922 -0.003213681 0.001142439 -0.000872979 -0.004974939 0.001349772 0.004040210 0.002629611 0.001960905 0.001661326 -0.016649249 0.003144243 0.003876616 -0.002079465 0.000498871 0.003218150 0.004355936 0.002238823 -0.001786805 -0.004604300 -0.003107926 0.010321723 0.014271649 -0.004785221 -0.003564727 0.001089992 -0.000834009 -0.000465918 0.000089017 0.000002370 0.000613986 -0.000531751 0.000350409 0.000500527 -0.000571560 -0.000289925 -0.000196596 0.000861363 -0.000094144 -0.000272377 -0.001040551 0.000162047 0.000003260 0.001387199 -0.000443337 -0.000915279 0.000295590 -0.000388539 -0.000460314 -0.000074955 -0.000822715 0.000099603 0.000770472 -0.000574752 -0.000345122 -0.000522141 0.000530635 -0.000269490 -0.001428635 0.000542609 0.001158484 0.000733242 0.000085508 -0.000531219 0.000102374 0.001029771 0.000945645 -0.000581598 0.000629996 0.000958866 0.000297448 0.000832915 0.000356925 -0.000781776 -0.000080604 0.000209943 0.000561507 0.016649249 0.004101588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75502360126 -1413.75502438110 -0.000000779843 -1413.75502437408 0.000000007024 -1413.75502439302 -0.000000018938 -1413.75502439372 -0.000000000700 -1413.75502439364 0.000000000076 -1413.75502439384 -0.000000000203 -1413.75502439389 -0.000000000049 -1413.75502439385 0.000000000037 -1413.75502439 9 1.408540362271e+03 -7.634051475186e+03 2.648622345203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT118788.600S Mon Jul 12 13:57:58 2021 -2.06440124e-01 -1.27117533e-01 -4.13363321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7550244 7.654E-9 3.092E-6 -2.79765,-8.8241823,11.6218323,1.4668636,-2.0433811,-4.0289887 C01 [X(C19H17Cl1N4)] -0.2136892 0.1128847 0.0455965 0.000003953 0.000004671 -0.000000931 0.000010089 -0.000004302 -0.000012354 -0.000016215 0.000002169 0.000000844 -0.000000437 0.000001838 -0.000001613 -0.000000119 -0.000002132 -0.000000076 0.000001342 -0.000003942 -0.000001185 -0.000001316 0.000000962 -0.000006083 -0.000001717 0.000001860 0.000006084 -0.000001440 -0.000003807 0.000000128 0.000000399 0.000003053 0.000001587 0.000002250 -0.000002224 0.000001949 0.000001934 0.000002617 0.000003045 0.000004694 0.000000286 0.000000330 -0.000000538 0.000001218 0.000002351 -0.000002541 -0.000001214 0.000000769 -0.000000869 0.000000908 -0.000001056 -0.000001336 -0.000002451 0.000000955 0.000001987 0.000001305 -0.000002319 -0.000005563 -0.000002627 -0.000002223 -0.000000827 -0.000000485 0.000000095 0.000002815 0.000004141 -0.000001621 0.000000081 0.000001370 0.000000018 0.000009776 0.000000666 0.000004488 -0.000007238 -0.000004453 0.000005414 0.000001606 -0.000000041 0.000000867 -0.000000753 -0.000000679 0.000001038 0.000000799 -0.000001538 -0.000000772 0.000001798 -0.000000851 0.000000592 0.000001364 -0.000000521 0.000000670 -0.000002176 0.000002647 0.000002045 -0.000000797 -0.000000802 0.000000181 0.000000371 0.000002555 -0.000002551 -0.000000396 0.000001340 0.000000036 -0.000000047 0.000000626 0.000001700 0.000000515 -0.000001115 -0.000000127 -0.000000841 0.000000252 -0.000000829 -0.000000521 -0.000001236 -0.000001197 0.000000907 -0.000001695 0.000000071 -0.000000276 0.000000863 0.000000296 0.000000505 -0.000000393 0.000001152 -0.000001222 0.000001161 -0.000001770 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization fenbuconazole CONF1 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 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 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 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 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/fenbuconazole/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.761 1.3607 1.4473 1.3536 1.3229 1.3186 1.3621 1.153 1.5615 1.5761 1.537 1.4716 1.5442 1.0938 1.0895 1.0904 1.0908 1.3973 1.3992 1.5119 1.0936 1.0946 1.3983 1.3963 1.3945 1.0838 1.3905 1.0816 1.3916 1.0856 1.3921 1.0842 1.3919 1.0841 1.3936 1.0834 1.079 1.0838 1.3913 1.0826 1.3899 1.0822 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 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 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7688 109.339 128.7935 102.4846 102.7863 110.0291 114.7703 107.0418 109.4222 104.5405 110.5275 116.3823 106.8621 108.4783 108.3663 110.3634 105.8282 113.9472 107.3483 108.3 108.7556 109.6719 108.6839 121.4107 119.8993 118.6582 114.4401 109.7483 106.7689 110.1375 109.1083 106.2667 120.2718 121.3582 118.29 120.6517 120.1114 119.221 120.688 120.3916 118.9058 121.3319 119.6288 119.0275 121.2697 119.6203 119.0721 120.2372 119.5123 120.2469 120.3011 119.4682 120.2274 110.4014 122.8187 126.7786 119.4463 120.3683 120.1846 118.9253 120.9572 120.1153 119.0455 120.7929 120.1511 114.9858 121.6689 123.3428 119.4528 119.46 121.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 16 16 -1 -2 181.2541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7003 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.1185 0.4334 -77.3169 162.1974 45.0163 98.6689 -21.8168 -138.998 -0.5875 179.0094 -176.9712 2.6258 -0.1562 179.2887 0.455 -179.1221 -0.1824 -179.6168 171.8287 50.6393 -63.0507 -64.2529 174.5577 60.8676 58.7969 -62.3925 -176.0825 70.5104 -169.7954 -51.066 -56.4597 63.2345 -178.0361 -174.8563 -55.1621 63.5674 137.5334 -44.5454 -98.2266 79.6947 16.3737 -165.7051 73.1615 -51.237 -166.0089 -166.4506 69.1509 -45.621 -50.997 -175.3955 69.8326 179.1457 -2.3131 1.1994 179.7405 -179.4873 1.9162 -1.5091 179.8944 72.3999 -104.2898 -163.4087 19.9016 -47.1272 136.1831 -174.7268 4.0111 2.0631 -179.199 174.5246 -3.2171 -2.2287 -179.9704 -0.1022 179.2127 -178.6562 0.6587 0.7226 -178.615 179.3396 0.0021 -0.2162 179.2443 -178.9615 0.499 0.5445 -178.2787 178.2984 -0.5248 -0.7062 178.9659 179.984 -0.3439 0.3986 -179.2741 179.7311 0.0584 178.0432 -1.5443 -1.4219 178.9906 -178.2031 1.3844 0.6279 -179.7847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00462 0.00483 0.00617 0.00885 0.01024 0.01477 0.01559 0.01684 0.01704 0.01720 0.01763 0.01846 0.02086 0.02218 0.02281 0.02311 0.02385 0.02476 0.02513 0.02596 0.02695 0.02826 0.02843 0.02849 0.02970 0.03701 0.03825 0.04192 0.04329 0.04567 0.04898 0.05415 0.05734 0.05805 0.06294 0.06652 0.07207 0.07631 0.07729 0.08183 0.08323 0.08566 0.10873 0.11062 0.11283 0.11547 0.11605 0.11638 0.11846 0.11935 0.12155 0.12285 0.12469 0.12651 0.12994 0.13872 0.15851 0.17355 0.17867 0.18252 0.18488 0.18869 0.19173 0.19346 0.19448 0.20326 0.21320 0.22139 0.23063 0.24070 0.25193 0.25340 0.25661 0.25892 0.26717 0.28390 0.29220 0.29996 0.30704 0.31848 0.32372 0.32804 0.33044 0.33701 0.33852 0.34395 0.34595 0.35179 0.35449 0.35593 0.35654 0.35734 0.35847 0.35973 0.36127 0.36174 0.36668 0.37005 0.37104 0.40302 0.41192 0.41232 0.41642 0.42034 0.42751 0.46351 0.46375 0.46425 0.46563 0.46852 0.50610 0.50651 0.50894 0.59909 0.60183 1.24640 Angle between quadratic step and forces= 68.13 degrees. 1 2 0.00013076 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 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32774 2.57137 2.73493 2.55803 2.50000 2.49187 2.57403 2.17891 2.95085 2.97845 2.90454 2.78099 2.91802 2.06698 2.05882 2.06060 2.06130 2.64045 2.64405 2.85710 2.06663 2.06853 2.64248 2.63865 2.63514 2.04809 2.62757 2.04394 2.62972 2.05147 2.63062 2.04887 2.63025 2.04865 2.63357 2.04733 2.03896 2.04803 2.62917 2.04577 2.62650 2.04498 2.03955 2.12527 1.90833 2.24787 1.78869 1.79396 1.92037 2.00312 1.86823 1.90978 1.82458 1.92907 2.03125 1.86510 1.89330 1.89135 1.92620 1.84705 1.98875 1.87358 1.89019 1.89814 1.91414 1.89689 2.11902 2.09264 2.07098 1.99736 1.91547 1.86347 1.92226 1.90430 1.85470 2.09914 2.11810 2.06455 2.10577 2.09634 2.08080 2.10640 2.10123 2.07530 2.11764 2.08792 2.07742 2.11656 2.08777 2.07820 2.09854 2.08588 2.09871 2.09965 2.08511 2.09836 1.92687 2.14359 2.21270 2.08473 2.10082 2.09762 2.07564 2.11110 2.09641 2.07774 2.10823 2.09703 2.00688 2.12352 2.15274 2.08485 2.08497 2.11335 3.16348 3.17127 3.09130 0.00756 -1.34943 2.83088 0.78568 1.72210 -0.38078 -2.42597 -0.01025 3.12430 -3.08873 0.04583 -0.00273 3.12918 0.00794 -3.12627 -0.00318 -3.13491 2.99898 0.88382 -1.10044 -1.12143 3.04661 1.06234 1.02620 -1.08895 -3.07322 1.23064 -2.96349 -0.89127 -0.98541 1.10365 -3.10732 -3.05182 -0.96276 1.10946 2.40041 -0.77746 -1.71438 1.39093 0.28578 -2.89210 1.27691 -0.89425 -2.89740 -2.90511 1.20691 -0.79624 -0.89006 -3.06123 1.21881 3.12668 -0.04037 0.02093 3.13706 -3.13264 0.03344 -0.02634 3.13975 1.26362 -1.82020 -2.85202 0.34735 -0.82253 2.37684 -3.04956 0.07001 0.03601 -3.12761 3.04603 -0.05615 -0.03890 -3.14108 -0.00178 3.12785 -3.11814 0.01150 0.01261 -3.11742 3.13007 0.00004 -0.00377 3.12840 -3.12347 0.00871 0.00950 -3.11155 3.11189 -0.00916 -0.01233 3.12354 3.14131 -0.00600 0.00696 -3.12892 3.13690 0.00102 3.10744 -0.02695 -0.02482 3.12398 -3.11023 0.02416 0.01096 -3.13783 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 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -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 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00013 -0.00009 -0.00021 -0.00021 -0.00023 -0.00026 -0.00027 -0.00029 0.00007 0.00004 0.00012 0.00010 0.00008 0.00000 -0.00002 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 0.00006 0.00008 0.00008 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00012 -0.00013 -0.00013 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00020 0.00024 0.00022 0.00025 0.00023 0.00026 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -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 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00013 -0.00009 -0.00021 -0.00021 -0.00023 -0.00026 -0.00027 -0.00029 0.00007 0.00004 0.00012 0.00010 0.00008 0.00000 -0.00002 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 0.00006 0.00008 0.00008 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00012 -0.00013 -0.00013 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00020 0.00024 0.00022 0.00025 0.00023 0.00026 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 3.32777 2.57139 2.73491 2.55803 2.50000 2.49188 2.57403 2.17891 2.95083 2.97847 2.90453 2.78098 2.91803 2.06698 2.05882 2.06060 2.06130 2.64045 2.64406 2.85709 2.06663 2.06853 2.64248 2.63866 2.63513 2.04809 2.62758 2.04394 2.62973 2.05147 2.63062 2.04887 2.63025 2.04865 2.63357 2.04733 2.03896 2.04803 2.62916 2.04577 2.62650 2.04498 2.03955 2.12524 1.90832 2.24790 1.78870 1.79396 1.92034 2.00312 1.86824 1.90979 1.82458 1.92907 2.03129 1.86510 1.89331 1.89131 1.92619 1.84704 1.98875 1.87360 1.89019 1.89814 1.91412 1.89690 2.11901 2.09266 2.07097 1.99738 1.91547 1.86343 1.92226 1.90430 1.85472 2.09913 2.11810 2.06455 2.10578 2.09633 2.08080 2.10640 2.10125 2.07528 2.11764 2.08792 2.07742 2.11655 2.08777 2.07821 2.09853 2.08588 2.09870 2.09965 2.08511 2.09837 1.92687 2.14359 2.21270 2.08473 2.10082 2.09762 2.07563 2.11110 2.09641 2.07773 2.10824 2.09704 2.00688 2.12353 2.15273 2.08484 2.08496 2.11336 3.16350 3.17126 3.09117 0.00748 -1.34964 2.83067 0.78545 1.72183 -0.38104 -2.42626 -0.01018 3.12435 -3.08861 0.04592 -0.00265 3.12918 0.00792 -3.12626 -0.00322 -3.13487 2.99895 0.88382 -1.10045 -1.12145 3.04660 1.06234 1.02618 -1.08895 -3.07322 1.23070 -2.96341 -0.89119 -0.98534 1.10374 -3.10723 -3.05176 -0.96268 1.10953 2.40044 -0.77743 -1.71437 1.39094 0.28579 -2.89208 1.27682 -0.89435 -2.89750 -2.90520 1.20681 -0.79633 -0.89019 -3.06136 1.21868 3.12670 -0.04032 0.02095 3.13711 -3.13267 0.03340 -0.02636 3.13971 1.26382 -1.81996 -2.85180 0.34760 -0.82229 2.37711 -3.04954 0.07003 0.03599 -3.12762 3.04601 -0.05617 -0.03888 -3.14106 -0.00178 3.12786 -3.11816 0.01147 0.01261 -3.11743 3.13009 0.00005 -0.00377 3.12843 -3.12347 0.00872 0.00950 -3.11156 3.11190 -0.00917 -0.01235 3.12351 3.14129 -0.00604 0.00698 -3.12890 3.13693 0.00106 3.10744 -0.02694 -0.02484 3.12397 -3.11023 0.02415 0.01097 -3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000580 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.160067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.761 1.3607 1.4473 1.3536 1.3229 1.3186 1.3621 1.153 1.5615 1.5761 1.537 1.4716 1.5442 1.0938 1.0895 1.0904 1.0908 1.3973 1.3992 1.5119 1.0936 1.0946 1.3983 1.3963 1.3945 1.0838 1.3905 1.0816 1.3916 1.0856 1.3921 1.0842 1.3919 1.0841 1.3936 1.0834 1.079 1.0838 1.3913 1.0826 1.3899 1.0822 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 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 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7688 109.339 128.7935 102.4846 102.7863 110.0291 114.7703 107.0418 109.4222 104.5405 110.5275 116.3823 106.8621 108.4783 108.3663 110.3634 105.8282 113.9472 107.3483 108.3 108.7556 109.6719 108.6839 121.4107 119.8993 118.6582 114.4401 109.7483 106.7689 110.1375 109.1083 106.2667 120.2718 121.3582 118.29 120.6517 120.1114 119.221 120.688 120.3916 118.9058 121.3319 119.6288 119.0275 121.2697 119.6203 119.0721 120.2372 119.5123 120.2469 120.3011 119.4682 120.2274 110.4014 122.8187 126.7786 119.4463 120.3683 120.1846 118.9253 120.9572 120.1153 119.0455 120.7929 120.1511 114.9858 121.6689 123.3428 119.4528 119.46 121.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 16 -1 181.2541 -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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 177.1185 0.4334 -77.3169 162.1974 45.0163 98.6689 -21.8168 -138.998 -0.5875 179.0094 -176.9712 2.6258 -0.1562 179.2887 0.455 -179.1221 -0.1824 -179.6168 171.8287 50.6393 -63.0507 -64.2529 174.5577 60.8676 58.7969 -62.3925 -176.0825 70.5104 -169.7954 -51.066 -56.4597 63.2345 -178.0361 -174.8563 -55.1621 63.5674 137.5334 -44.5454 -98.2266 79.6947 16.3737 -165.7051 73.1615 -51.237 -166.0089 -166.4506 69.1509 -45.621 -50.997 -175.3955 69.8326 179.1457 -2.3131 1.1994 179.7405 -179.4873 1.9162 -1.5091 179.8944 72.3999 -104.2898 -163.4087 19.9016 -47.1272 136.1831 -174.7268 4.0111 2.0631 -179.199 174.5246 -3.2171 -2.2287 -179.9704 -0.1022 179.2127 -178.6562 0.6587 0.7226 -178.615 179.3396 0.0021 -0.2162 179.2443 -178.9615 0.499 0.5445 -178.2787 178.2984 -0.5248 -0.7062 178.9659 179.984 -0.3439 0.3986 -179.2741 179.7311 0.0584 178.0432 -1.5443 -1.4219 178.9906 -178.2031 1.3844 0.6279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 2163.1894184829 41 41 41 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 -0.0556751643 0.000000 8.058367 0.000000 8.161616 1.360710 0.000000 8.265953 2.194459 2.264475 0.000000 8.423861 4.773872 5.591132 6.855323 0.000000 6.960288 2.535840 3.246622 4.482771 2.624267 0.000000 6.759428 3.144556 3.193330 4.940462 3.415558 1.561522 0.000000 8.178492 1.447261 2.453517 3.603191 3.373444 1.576127 2.570682 0.000000 5.868497 2.980904 3.816947 4.341363 3.491934 1.537014 2.609970 2.541201 0.000000 6.059469 4.618918 4.635968 6.270111 3.701401 2.639252 1.544152 3.991463 3.247416 0.000000 4.552183 5.125330 5.170864 6.397033 4.624860 3.306956 2.569463 4.746925 3.194929 1.511910 0.000000 7.690913 3.734717 4.532126 5.788224 1.153028 1.471637 2.439468 2.411342 2.472742 3.008895 3.879574 0.000000 6.026775 4.062295 5.084632 5.299236 3.490867 2.559941 3.801340 3.452415 1.397264 4.164217 3.974592 2.811268 0.000000 5.090751 3.067143 3.586072 3.762684 4.834993 2.542457 3.061843 3.262725 1.399172 3.654642 3.201962 3.765075 2.405247 0.000000 4.019227 5.395325 5.165427 6.256933 5.890307 4.156950 3.250080 5.377555 3.911885 2.524429 1.398342 5.030011 4.846504 3.397990 0.000000 4.019652 5.790192 6.100190 7.028811 4.614933 3.754492 3.536230 5.287675 3.237561 2.536286 1.396315 4.041210 3.512812 3.412666 2.399123 0.000000 5.453894 4.967511 5.951469 5.727384 4.815068 3.843221 4.948466 4.640818 2.425599 5.169065 4.612026 4.197831 1.394454 2.779461 5.270871 3.904139 0.000000 4.393714 4.193234 4.734930 4.347918 5.859777 3.828446 4.401081 4.500455 2.424219 4.761827 3.958664 4.884879 2.779260 1.390450 3.973197 3.807639 2.405552 0.000000 8.117245 1.353650 2.214460 1.318642 5.696113 3.501553 4.293212 2.526207 3.399733 5.659503 5.895829 4.678677 4.244625 3.197845 6.041154 6.393680 4.825953 3.939596 0.000000 4.602074 5.030055 5.812818 5.320199 5.857663 4.344558 5.195439 5.077872 2.807724 5.422818 4.605167 5.064909 2.415905 2.414732 4.891440 4.038241 1.391868 1.393628 4.704150 0.000000 2.728753 6.218564 6.047072 6.728868 6.899081 5.144570 4.491413 6.342256 4.522053 3.811438 2.432204 6.042982 5.247826 3.748734 1.391589 2.784364 5.307205 3.825234 6.616939 4.657299 0.000000 2.727682 6.564624 6.867707 7.455452 5.836032 4.819932 4.703183 6.263180 3.944336 3.818875 2.430109 5.238953 4.032303 3.758592 2.782320 1.392065 3.934267 3.647141 6.940160 3.737356 2.421642 0.000000 8.265096 2.092847 1.322943 1.362115 6.732108 4.285871 4.325708 3.486924 4.480809 5.667997 5.944489 5.643523 5.673738 3.910505 5.709364 6.813377 6.292695 4.765155 2.095042 5.911421 6.354665 7.368785 0.000000 1.760966 6.736534 6.823222 7.294902 6.856131 5.404229 5.075616 6.714777 4.512054 4.300656 2.791748 6.110148 4.867410 3.893266 2.396894 2.397569 4.668837 3.636113 7.022949 4.065383 1.391296 1.389883 7.140066 0.000000 7.803975 3.376593 3.288333 5.313760 3.438653 2.150727 1.093801 2.678082 3.509479 2.155268 3.474517 2.654600 4.628705 4.058630 4.128599 4.474194 5.870812 5.428194 4.676769 6.208513 5.442946 5.710979 4.557726 6.099264 0.000000 6.518182 2.834891 2.531560 4.273031 4.430452 2.168806 1.089480 2.803510 2.849202 2.177654 2.768501 3.378641 4.204463 2.793410 2.957676 3.890864 5.176542 4.109199 3.887617 5.142754 4.128102 4.845248 3.519751 4.922347 1.741676 0.000000 8.621264 2.055412 3.302815 3.910370 3.343042 2.185954 3.501328 1.090423 2.786086 4.789015 5.456227 2.586008 3.277863 3.672957 6.182490 5.768767 4.412916 4.714007 2.650367 5.029746 7.044976 6.678826 4.127432 7.245536 3.637815 3.821947 0.000000 8.982323 2.067793 2.645345 4.206020 3.435915 2.198068 2.730307 1.090794 3.486600 4.165853 5.194884 2.670321 4.392089 4.216473 5.844870 5.876266 5.652181 5.515200 3.285279 6.132026 6.950532 6.975310 3.837284 7.433224 2.380847 3.052144 1.772261 0.000000 6.543050 5.146130 5.361462 6.972439 3.012411 2.830658 2.172919 4.243206 3.511377 1.093612 2.149497 2.629107 4.125770 4.241753 3.408039 2.648031 5.207416 5.293662 6.201565 5.712804 4.575280 4.035583 6.466692 4.808097 2.544895 3.074958 4.876305 4.356323 0.000000 6.541230 5.211100 4.970072 6.803113 4.479346 3.524587 2.134929 4.682085 4.266014 1.094620 2.137191 3.879933 5.249706 4.527956 2.731285 3.318875 6.239021 5.638745 6.329016 6.408078 4.090727 4.508206 6.012215 4.801265 2.348298 2.533182 5.577589 4.662742 1.750660 0.000000 6.854490 4.520837 5.618923 6.003551 2.790436 2.767815 4.099007 3.605839 2.155560 4.412644 4.473120 2.435216 1.083804 3.392810 5.537170 3.950972 2.143530 3.862895 4.832090 3.391569 6.057997 4.634943 6.346948 5.643802 4.753399 4.719338 3.255838 4.394958 4.114067 5.489131 0.000000 5.329568 2.784400 2.890667 3.336081 5.274214 2.742039 2.787228 3.275733 2.158421 3.521879 3.185099 4.143071 3.392271 1.081606 3.059790 3.795930 3.860889 2.134743 3.066018 3.386499 3.554309 4.207346 3.173758 4.077952 3.713385 2.158064 3.937159 4.077876 4.326276 4.193525 4.297728 0.000000 4.868598 5.277720 4.783886 6.074179 6.262773 4.380582 3.207587 5.396561 4.405877 2.722499 2.152865 5.359227 5.524582 3.836995 1.085592 3.386128 6.064093 4.573593 6.010051 5.654851 2.140350 3.867878 5.319747 3.377877 3.901370 2.686503 6.321476 5.722852 3.748721 2.586531 6.202603 3.207540 0.000000 4.867195 5.968671 6.449391 7.420103 3.903507 3.664827 3.704229 5.225743 3.273092 2.741914 2.149818 3.555064 3.241521 3.848411 3.385145 1.084216 3.776253 4.302473 6.618148 4.272150 3.868456 2.140126 7.271213 3.376904 4.527909 4.311585 5.568182 5.772142 2.415819 3.614201 3.390091 4.384213 4.287221 0.000000 5.955711 5.898586 6.955787 6.654427 5.215078 4.705758 5.874447 5.470036 3.402487 6.004324 5.451200 4.803529 2.146894 3.863519 6.187349 4.560359 1.084099 3.391680 5.707237 2.152381 6.153509 4.492580 7.298556 5.346681 6.752262 6.192775 5.093528 6.449011 5.897426 7.086764 2.457609 4.944971 7.038406 4.263945 0.000000 4.098585 4.707092 5.020279 4.417058 6.862333 4.684241 5.036793 5.257984 3.400456 5.367800 4.437938 5.848597 3.862585 2.142252 4.104756 4.408709 3.390613 1.083401 4.328467 2.153179 3.698929 4.032642 4.811665 3.639430 6.055116 4.545343 5.555843 6.235082 6.030850 6.121572 4.946201 2.446239 4.606596 5.073010 4.292307 0.000000 8.266572 2.140029 3.241340 2.146321 5.658700 3.762089 4.850754 2.854129 3.418632 6.133344 6.297259 4.738147 3.913579 3.398420 6.573042 6.576815 4.359693 3.907842 1.078970 4.367083 7.055645 7.055884 3.153127 7.263060 5.292391 4.614038 2.560907 3.723955 6.543236 6.922637 4.435779 3.592661 6.694399 6.688354 5.109495 4.412512 0.000000 4.486527 5.993482 6.743511 6.022696 6.859637 5.428252 6.241796 6.124773 3.891391 6.388480 5.437017 6.115975 3.399789 3.396759 5.599406 4.760072 2.153392 2.153035 5.524784 1.083773 5.124026 4.176591 6.706146 4.373873 7.270094 6.140595 6.030006 7.189671 6.677936 7.347967 4.286663 4.278342 6.397632 5.026931 2.485875 2.483955 5.123757 0.000000 2.863418 6.705296 6.372992 6.925985 7.878530 5.960821 5.235443 7.019684 5.343999 4.680284 3.415380 6.972600 6.137445 4.383980 2.158325 3.866905 6.114851 4.346997 7.014411 5.289586 1.082574 3.399451 6.506549 2.149209 6.134632 4.694791 7.763577 7.613518 5.529150 4.816019 7.008565 4.023022 2.475325 4.950984 6.977843 3.956472 7.523446 5.642326 0.000000 2.862590 7.256881 7.698207 8.127496 6.167025 5.451762 5.550286 6.884315 4.450907 4.689454 3.411723 5.699261 4.195436 4.388986 3.864433 2.156690 3.850581 4.055595 7.536829 3.769340 3.399579 1.082158 8.175593 2.147971 6.547865 5.777328 7.158148 7.646128 4.725821 5.436343 4.699290 5.007690 4.949963 2.472974 4.156699 4.486726 7.512469 4.016462 4.288510 0.000000 8.578093 3.133370 2.101021 2.153207 7.650483 5.182436 4.976981 4.474716 5.388866 6.220273 6.448861 6.557956 6.627633 4.677503 6.009793 7.421713 7.191809 5.448084 3.136117 6.685147 6.601154 7.917074 1.079285 7.524903 5.156452 4.051321 5.176547 4.709305 7.106904 6.413215 7.341237 3.806201 5.469332 7.979311 8.219572 5.315711 4.165211 7.417278 6.588646 8.780914 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407546 0.1713792 0.1568085 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= 638 RedAO= T EigKep= 1.01D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.13D-07 NBFU= 635 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= 658 657 657 657 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75502439383 -1413.75502439 1 1.408540362327e+03 -7.634051479395e+03 2.648622349356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12653 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= 850000000 NMat= 123 IRICut= 307 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.33% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.64D+02 4.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 8.22D+01 1.58D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 1.56D+00 8.65D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 6.97D-03 4.40D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 1.92D-05 2.07D-04. 121 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 3.56D-08 1.12D-05. 47 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 4.82D-11 5.57D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 5.58D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 786 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.976 -30.402 245.416 23.455 9.754 227.387 339.341 -65.720 425.015 50.939 35.220 396.936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71700.600S Mon Jul 12 15:12:42 2021 -2.06440554e-01 -1.27117268e-01 -4.13369096e-02 2.39975529e+02 -3.04021760e+01 2.45415921e+02 2.34547507e+01 9.75380838e+00 2.27387343e+02 -4.4579 -1.6563 -0.0024 -0.0019 -0.0015 0.2412 16.5006 32.5537 36.4294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4928 32.5517 36.4288 52.3876 70.7863 78.2507 87.5310 101.2186 122.5260 133.9939 145.2013 170.4931 201.3863 257.7950 274.1163 281.2050 295.5067 356.3619 377.6892 385.2188 391.7970 415.4360 421.5282 425.2199 438.3127 467.1462 518.7468 544.6981 600.8096 615.5395 634.1942 639.5319 647.7135 661.1891 690.3127 702.0254 716.7544 730.8906 771.8062 775.4582 796.3294 821.2289 834.9346 855.2806 860.0060 860.8023 903.4276 922.5390 933.9708 940.7715 963.1863 971.9497 979.9607 994.4441 998.9598 1011.8764 1019.1207 1025.4823 1032.4928 1037.0273 1056.6934 1073.8584 1079.5809 1102.0695 1123.3526 1143.8805 1163.5098 1177.4661 1195.0299 1213.3783 1217.7629 1226.4727 1228.5988 1231.1515 1239.1410 1303.1688 1307.9972 1320.4614 1329.2084 1340.4235 1357.1293 1367.2634 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240.4105556|32.604682|244.205496|-18.3075029|13.6580633|228.1627415 0.000003958 0.000004670 -0.000000933 0.000010095 -0.000004293 -0.000012367 -0.000016219 0.000002167 0.000000833 -0.000000437 0.000001847 -0.000001616 -0.000000118 -0.000002116 -0.000000069 0.000001346 -0.000003930 -0.000001176 -0.000001321 0.000000957 -0.000006072 -0.000001725 0.000001868 0.000006086 -0.000001434 -0.000003774 0.000000119 0.000000413 0.000003045 0.000001588 0.000002272 -0.000002183 0.000001960 0.000001934 0.000002596 0.000003034 0.000004685 0.000000273 0.000000342 -0.000000535 0.000001207 0.000002335 -0.000002561 -0.000001220 0.000000741 -0.000000884 0.000000891 -0.000001033 -0.000001342 -0.000002458 0.000000952 0.000001979 0.000001289 -0.000002294 -0.000005564 -0.000002657 -0.000002234 -0.000000828 -0.000000479 0.000000104 0.000002822 0.000004133 -0.000001630 0.000000079 0.000001370 0.000000026 0.000009776 0.000000671 0.000004510 -0.000007251 -0.000004447 0.000005435 0.000001605 -0.000000041 0.000000866 -0.000000753 -0.000000686 0.000001033 0.000000799 -0.000001539 -0.000000770 0.000001799 -0.000000850 0.000000591 0.000001362 -0.000000517 0.000000674 -0.000002178 0.000002647 0.000002042 -0.000000796 -0.000000798 0.000000182 0.000000375 0.000002552 -0.000002562 -0.000000389 0.000001339 0.000000026 -0.000000045 0.000000628 0.000001699 0.000000518 -0.000001115 -0.000000133 -0.000000841 0.000000248 -0.000000832 -0.000000521 -0.000001234 -0.000001190 0.000000913 -0.000001691 0.000000067 -0.000000276 0.000000859 0.000000292 0.000000511 -0.000000393 0.000001143 -0.000001222 0.000001163 -0.000001769 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF1/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 fenbuconazole CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 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 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 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 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 662 A 638 A 638 1017 662 88 88 2163.1894184829 41 41 41 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 -0.0556751643 0.000000 8.058367 0.000000 8.161616 1.360710 0.000000 8.265953 2.194459 2.264475 0.000000 8.423861 4.773872 5.591132 6.855323 0.000000 6.960288 2.535840 3.246622 4.482771 2.624267 0.000000 6.759428 3.144556 3.193330 4.940462 3.415558 1.561522 0.000000 8.178492 1.447261 2.453517 3.603191 3.373444 1.576127 2.570682 0.000000 5.868497 2.980904 3.816947 4.341363 3.491934 1.537014 2.609970 2.541201 0.000000 6.059469 4.618918 4.635968 6.270111 3.701401 2.639252 1.544152 3.991463 3.247416 0.000000 4.552183 5.125330 5.170864 6.397033 4.624860 3.306956 2.569463 4.746925 3.194929 1.511910 0.000000 7.690913 3.734717 4.532126 5.788224 1.153028 1.471637 2.439468 2.411342 2.472742 3.008895 3.879574 0.000000 6.026775 4.062295 5.084632 5.299236 3.490867 2.559941 3.801340 3.452415 1.397264 4.164217 3.974592 2.811268 0.000000 5.090751 3.067143 3.586072 3.762684 4.834993 2.542457 3.061843 3.262725 1.399172 3.654642 3.201962 3.765075 2.405247 0.000000 4.019227 5.395325 5.165427 6.256933 5.890307 4.156950 3.250080 5.377555 3.911885 2.524429 1.398342 5.030011 4.846504 3.397990 0.000000 4.019652 5.790192 6.100190 7.028811 4.614933 3.754492 3.536230 5.287675 3.237561 2.536286 1.396315 4.041210 3.512812 3.412666 2.399123 0.000000 5.453894 4.967511 5.951469 5.727384 4.815068 3.843221 4.948466 4.640818 2.425599 5.169065 4.612026 4.197831 1.394454 2.779461 5.270871 3.904139 0.000000 4.393714 4.193234 4.734930 4.347918 5.859777 3.828446 4.401081 4.500455 2.424219 4.761827 3.958664 4.884879 2.779260 1.390450 3.973197 3.807639 2.405552 0.000000 8.117245 1.353650 2.214460 1.318642 5.696113 3.501553 4.293212 2.526207 3.399733 5.659503 5.895829 4.678677 4.244625 3.197845 6.041154 6.393680 4.825953 3.939596 0.000000 4.602074 5.030055 5.812818 5.320199 5.857663 4.344558 5.195439 5.077872 2.807724 5.422818 4.605167 5.064909 2.415905 2.414732 4.891440 4.038241 1.391868 1.393628 4.704150 0.000000 2.728753 6.218564 6.047072 6.728868 6.899081 5.144570 4.491413 6.342256 4.522053 3.811438 2.432204 6.042982 5.247826 3.748734 1.391589 2.784364 5.307205 3.825234 6.616939 4.657299 0.000000 2.727682 6.564624 6.867707 7.455452 5.836032 4.819932 4.703183 6.263180 3.944336 3.818875 2.430109 5.238953 4.032303 3.758592 2.782320 1.392065 3.934267 3.647141 6.940160 3.737356 2.421642 0.000000 8.265096 2.092847 1.322943 1.362115 6.732108 4.285871 4.325708 3.486924 4.480809 5.667997 5.944489 5.643523 5.673738 3.910505 5.709364 6.813377 6.292695 4.765155 2.095042 5.911421 6.354665 7.368785 0.000000 1.760966 6.736534 6.823222 7.294902 6.856131 5.404229 5.075616 6.714777 4.512054 4.300656 2.791748 6.110148 4.867410 3.893266 2.396894 2.397569 4.668837 3.636113 7.022949 4.065383 1.391296 1.389883 7.140066 0.000000 7.803975 3.376593 3.288333 5.313760 3.438653 2.150727 1.093801 2.678082 3.509479 2.155268 3.474517 2.654600 4.628705 4.058630 4.128599 4.474194 5.870812 5.428194 4.676769 6.208513 5.442946 5.710979 4.557726 6.099264 0.000000 6.518182 2.834891 2.531560 4.273031 4.430452 2.168806 1.089480 2.803510 2.849202 2.177654 2.768501 3.378641 4.204463 2.793410 2.957676 3.890864 5.176542 4.109199 3.887617 5.142754 4.128102 4.845248 3.519751 4.922347 1.741676 0.000000 8.621264 2.055412 3.302815 3.910370 3.343042 2.185954 3.501328 1.090423 2.786086 4.789015 5.456227 2.586008 3.277863 3.672957 6.182490 5.768767 4.412916 4.714007 2.650367 5.029746 7.044976 6.678826 4.127432 7.245536 3.637815 3.821947 0.000000 8.982323 2.067793 2.645345 4.206020 3.435915 2.198068 2.730307 1.090794 3.486600 4.165853 5.194884 2.670321 4.392089 4.216473 5.844870 5.876266 5.652181 5.515200 3.285279 6.132026 6.950532 6.975310 3.837284 7.433224 2.380847 3.052144 1.772261 0.000000 6.543050 5.146130 5.361462 6.972439 3.012411 2.830658 2.172919 4.243206 3.511377 1.093612 2.149497 2.629107 4.125770 4.241753 3.408039 2.648031 5.207416 5.293662 6.201565 5.712804 4.575280 4.035583 6.466692 4.808097 2.544895 3.074958 4.876305 4.356323 0.000000 6.541230 5.211100 4.970072 6.803113 4.479346 3.524587 2.134929 4.682085 4.266014 1.094620 2.137191 3.879933 5.249706 4.527956 2.731285 3.318875 6.239021 5.638745 6.329016 6.408078 4.090727 4.508206 6.012215 4.801265 2.348298 2.533182 5.577589 4.662742 1.750660 0.000000 6.854490 4.520837 5.618923 6.003551 2.790436 2.767815 4.099007 3.605839 2.155560 4.412644 4.473120 2.435216 1.083804 3.392810 5.537170 3.950972 2.143530 3.862895 4.832090 3.391569 6.057997 4.634943 6.346948 5.643802 4.753399 4.719338 3.255838 4.394958 4.114067 5.489131 0.000000 5.329568 2.784400 2.890667 3.336081 5.274214 2.742039 2.787228 3.275733 2.158421 3.521879 3.185099 4.143071 3.392271 1.081606 3.059790 3.795930 3.860889 2.134743 3.066018 3.386499 3.554309 4.207346 3.173758 4.077952 3.713385 2.158064 3.937159 4.077876 4.326276 4.193525 4.297728 0.000000 4.868598 5.277720 4.783886 6.074179 6.262773 4.380582 3.207587 5.396561 4.405877 2.722499 2.152865 5.359227 5.524582 3.836995 1.085592 3.386128 6.064093 4.573593 6.010051 5.654851 2.140350 3.867878 5.319747 3.377877 3.901370 2.686503 6.321476 5.722852 3.748721 2.586531 6.202603 3.207540 0.000000 4.867195 5.968671 6.449391 7.420103 3.903507 3.664827 3.704229 5.225743 3.273092 2.741914 2.149818 3.555064 3.241521 3.848411 3.385145 1.084216 3.776253 4.302473 6.618148 4.272150 3.868456 2.140126 7.271213 3.376904 4.527909 4.311585 5.568182 5.772142 2.415819 3.614201 3.390091 4.384213 4.287221 0.000000 5.955711 5.898586 6.955787 6.654427 5.215078 4.705758 5.874447 5.470036 3.402487 6.004324 5.451200 4.803529 2.146894 3.863519 6.187349 4.560359 1.084099 3.391680 5.707237 2.152381 6.153509 4.492580 7.298556 5.346681 6.752262 6.192775 5.093528 6.449011 5.897426 7.086764 2.457609 4.944971 7.038406 4.263945 0.000000 4.098585 4.707092 5.020279 4.417058 6.862333 4.684241 5.036793 5.257984 3.400456 5.367800 4.437938 5.848597 3.862585 2.142252 4.104756 4.408709 3.390613 1.083401 4.328467 2.153179 3.698929 4.032642 4.811665 3.639430 6.055116 4.545343 5.555843 6.235082 6.030850 6.121572 4.946201 2.446239 4.606596 5.073010 4.292307 0.000000 8.266572 2.140029 3.241340 2.146321 5.658700 3.762089 4.850754 2.854129 3.418632 6.133344 6.297259 4.738147 3.913579 3.398420 6.573042 6.576815 4.359693 3.907842 1.078970 4.367083 7.055645 7.055884 3.153127 7.263060 5.292391 4.614038 2.560907 3.723955 6.543236 6.922637 4.435779 3.592661 6.694399 6.688354 5.109495 4.412512 0.000000 4.486527 5.993482 6.743511 6.022696 6.859637 5.428252 6.241796 6.124773 3.891391 6.388480 5.437017 6.115975 3.399789 3.396759 5.599406 4.760072 2.153392 2.153035 5.524784 1.083773 5.124026 4.176591 6.706146 4.373873 7.270094 6.140595 6.030006 7.189671 6.677936 7.347967 4.286663 4.278342 6.397632 5.026931 2.485875 2.483955 5.123757 0.000000 2.863418 6.705296 6.372992 6.925985 7.878530 5.960821 5.235443 7.019684 5.343999 4.680284 3.415380 6.972600 6.137445 4.383980 2.158325 3.866905 6.114851 4.346997 7.014411 5.289586 1.082574 3.399451 6.506549 2.149209 6.134632 4.694791 7.763577 7.613518 5.529150 4.816019 7.008565 4.023022 2.475325 4.950984 6.977843 3.956472 7.523446 5.642326 0.000000 2.862590 7.256881 7.698207 8.127496 6.167025 5.451762 5.550286 6.884315 4.450907 4.689454 3.411723 5.699261 4.195436 4.388986 3.864433 2.156690 3.850581 4.055595 7.536829 3.769340 3.399579 1.082158 8.175593 2.147971 6.547865 5.777328 7.158148 7.646128 4.725821 5.436343 4.699290 5.007690 4.949963 2.472974 4.156699 4.486726 7.512469 4.016462 4.288510 0.000000 8.578093 3.133370 2.101021 2.153207 7.650483 5.182436 4.976981 4.474716 5.388866 6.220273 6.448861 6.557956 6.627633 4.677503 6.009793 7.421713 7.191809 5.448084 3.136117 6.685147 6.601154 7.917074 1.079285 7.524903 5.156452 4.051321 5.176547 4.709305 7.106904 6.413215 7.341237 3.806201 5.469332 7.979311 8.219572 5.315711 4.165211 7.417278 6.588646 8.780914 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407546 0.1713792 0.1568085 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= 638 RedAO= T EigKep= 1.01D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.13D-07 NBFU= 635 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75502439388 -1413.75502439 1 1.408540362328e+03 -7.634051477203e+03 2.648622347163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT468S Mon Jul 12 15:13:12 2021 GINC-CIBELES19 PAULAPLA 12-Jul-2021 0 Wavefunction fenbuconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7550244 RMSD=7.683e-09 Dipole=-0.2136885,0.1128851,0.0455956 Quadrupole=-2.7976475,-8.8241829,11.6218304,1.4668629,-2.0433854,-4.0289881 PG=C01 [X(C19H17Cl1N4)] 0 4.70107617 1.4365619951 0.567755449 0 -3.3058398143 0.6218102564 0.1643217688 0 -3.3845376553 0.839801923 1.5051493178 0 -3.4491594137 2.8013698 0.3755820273 0 -1.7479139 -3.5593772416 -1.532851225 0 -1.6610446273 -1.257390369 -0.2758357307 0 -1.3157360207 -1.5752246801 1.2134909931 0 -3.1340594619 -0.7069775224 -0.3828333377 0 -0.6980289394 -0.2777356183 -0.9652479561 0 0.0208860621 -2.3056456862 1.4671279215 0 1.2494197167 -1.4438309041 1.2831367873 0 -1.6932079365 -2.5411868484 -0.9945484557 0 -0.2522479837 -0.4929521001 -2.2718882201 0 -0.2846757415 0.8801862305 -0.2973877276 0 1.5642552254 -0.4557316908 2.2211655127 0 2.0567677114 -1.5618939584 0.1500237046 0 0.6075210678 0.4154512041 -2.8884121147 0 0.5776926718 1.7829122162 -0.909563405 0 -3.3389301666 1.8088136076 -0.4855208564 0 1.0314192128 1.5526732955 -2.2069917087 0 2.6260101517 0.4210310994 2.0199576077 0 3.1214056134 -0.6930238914 -0.0723650404 0 -3.4705019059 2.1580459866 1.5760142019 0 3.3868956638 0.3017613181 0.8612801909 0 -2.1274478803 -2.1972282533 1.6016086186 0 -1.3544639479 -0.6470118438 1.7826023109 0 -3.4168580208 -0.6643826039 -1.4350842572 0 -3.8167158453 -1.3816718871 0.1354313426 0 0.0841270472 -3.1923111524 0.8300939693 0 -0.0095092155 -2.6707266423 2.4986241542 0 -0.5545057259 -1.3840528286 -2.8096722383 0 -0.6142441502 1.0756481417 0.7140717342 0 0.9589289401 -0.3532880715 3.1164838054 0 1.8320168989 -2.3203471491 -0.5914344826 0 0.9521523553 0.2236988077 -3.898229543 0 0.9029784064 2.6617659258 -0.3659065172 0 -3.2742437211 1.8895204791 -1.5595223187 0 1.7128193347 2.2515198494 -2.6780243089 0 2.8568846562 1.1915764553 2.7444734175 0 3.7251135755 -0.7741006412 -0.9668085316 0 -3.5598843152 2.6700239123 2.5219246506 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF1/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 fenbuconazole CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 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 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 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 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 662 A 638 A 638 1017 662 88 88 2163.1894184829 41 41 41 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 -0.0556751643 0.000000 8.058367 0.000000 8.161616 1.360710 0.000000 8.265953 2.194459 2.264475 0.000000 8.423861 4.773872 5.591132 6.855323 0.000000 6.960288 2.535840 3.246622 4.482771 2.624267 0.000000 6.759428 3.144556 3.193330 4.940462 3.415558 1.561522 0.000000 8.178492 1.447261 2.453517 3.603191 3.373444 1.576127 2.570682 0.000000 5.868497 2.980904 3.816947 4.341363 3.491934 1.537014 2.609970 2.541201 0.000000 6.059469 4.618918 4.635968 6.270111 3.701401 2.639252 1.544152 3.991463 3.247416 0.000000 4.552183 5.125330 5.170864 6.397033 4.624860 3.306956 2.569463 4.746925 3.194929 1.511910 0.000000 7.690913 3.734717 4.532126 5.788224 1.153028 1.471637 2.439468 2.411342 2.472742 3.008895 3.879574 0.000000 6.026775 4.062295 5.084632 5.299236 3.490867 2.559941 3.801340 3.452415 1.397264 4.164217 3.974592 2.811268 0.000000 5.090751 3.067143 3.586072 3.762684 4.834993 2.542457 3.061843 3.262725 1.399172 3.654642 3.201962 3.765075 2.405247 0.000000 4.019227 5.395325 5.165427 6.256933 5.890307 4.156950 3.250080 5.377555 3.911885 2.524429 1.398342 5.030011 4.846504 3.397990 0.000000 4.019652 5.790192 6.100190 7.028811 4.614933 3.754492 3.536230 5.287675 3.237561 2.536286 1.396315 4.041210 3.512812 3.412666 2.399123 0.000000 5.453894 4.967511 5.951469 5.727384 4.815068 3.843221 4.948466 4.640818 2.425599 5.169065 4.612026 4.197831 1.394454 2.779461 5.270871 3.904139 0.000000 4.393714 4.193234 4.734930 4.347918 5.859777 3.828446 4.401081 4.500455 2.424219 4.761827 3.958664 4.884879 2.779260 1.390450 3.973197 3.807639 2.405552 0.000000 8.117245 1.353650 2.214460 1.318642 5.696113 3.501553 4.293212 2.526207 3.399733 5.659503 5.895829 4.678677 4.244625 3.197845 6.041154 6.393680 4.825953 3.939596 0.000000 4.602074 5.030055 5.812818 5.320199 5.857663 4.344558 5.195439 5.077872 2.807724 5.422818 4.605167 5.064909 2.415905 2.414732 4.891440 4.038241 1.391868 1.393628 4.704150 0.000000 2.728753 6.218564 6.047072 6.728868 6.899081 5.144570 4.491413 6.342256 4.522053 3.811438 2.432204 6.042982 5.247826 3.748734 1.391589 2.784364 5.307205 3.825234 6.616939 4.657299 0.000000 2.727682 6.564624 6.867707 7.455452 5.836032 4.819932 4.703183 6.263180 3.944336 3.818875 2.430109 5.238953 4.032303 3.758592 2.782320 1.392065 3.934267 3.647141 6.940160 3.737356 2.421642 0.000000 8.265096 2.092847 1.322943 1.362115 6.732108 4.285871 4.325708 3.486924 4.480809 5.667997 5.944489 5.643523 5.673738 3.910505 5.709364 6.813377 6.292695 4.765155 2.095042 5.911421 6.354665 7.368785 0.000000 1.760966 6.736534 6.823222 7.294902 6.856131 5.404229 5.075616 6.714777 4.512054 4.300656 2.791748 6.110148 4.867410 3.893266 2.396894 2.397569 4.668837 3.636113 7.022949 4.065383 1.391296 1.389883 7.140066 0.000000 7.803975 3.376593 3.288333 5.313760 3.438653 2.150727 1.093801 2.678082 3.509479 2.155268 3.474517 2.654600 4.628705 4.058630 4.128599 4.474194 5.870812 5.428194 4.676769 6.208513 5.442946 5.710979 4.557726 6.099264 0.000000 6.518182 2.834891 2.531560 4.273031 4.430452 2.168806 1.089480 2.803510 2.849202 2.177654 2.768501 3.378641 4.204463 2.793410 2.957676 3.890864 5.176542 4.109199 3.887617 5.142754 4.128102 4.845248 3.519751 4.922347 1.741676 0.000000 8.621264 2.055412 3.302815 3.910370 3.343042 2.185954 3.501328 1.090423 2.786086 4.789015 5.456227 2.586008 3.277863 3.672957 6.182490 5.768767 4.412916 4.714007 2.650367 5.029746 7.044976 6.678826 4.127432 7.245536 3.637815 3.821947 0.000000 8.982323 2.067793 2.645345 4.206020 3.435915 2.198068 2.730307 1.090794 3.486600 4.165853 5.194884 2.670321 4.392089 4.216473 5.844870 5.876266 5.652181 5.515200 3.285279 6.132026 6.950532 6.975310 3.837284 7.433224 2.380847 3.052144 1.772261 0.000000 6.543050 5.146130 5.361462 6.972439 3.012411 2.830658 2.172919 4.243206 3.511377 1.093612 2.149497 2.629107 4.125770 4.241753 3.408039 2.648031 5.207416 5.293662 6.201565 5.712804 4.575280 4.035583 6.466692 4.808097 2.544895 3.074958 4.876305 4.356323 0.000000 6.541230 5.211100 4.970072 6.803113 4.479346 3.524587 2.134929 4.682085 4.266014 1.094620 2.137191 3.879933 5.249706 4.527956 2.731285 3.318875 6.239021 5.638745 6.329016 6.408078 4.090727 4.508206 6.012215 4.801265 2.348298 2.533182 5.577589 4.662742 1.750660 0.000000 6.854490 4.520837 5.618923 6.003551 2.790436 2.767815 4.099007 3.605839 2.155560 4.412644 4.473120 2.435216 1.083804 3.392810 5.537170 3.950972 2.143530 3.862895 4.832090 3.391569 6.057997 4.634943 6.346948 5.643802 4.753399 4.719338 3.255838 4.394958 4.114067 5.489131 0.000000 5.329568 2.784400 2.890667 3.336081 5.274214 2.742039 2.787228 3.275733 2.158421 3.521879 3.185099 4.143071 3.392271 1.081606 3.059790 3.795930 3.860889 2.134743 3.066018 3.386499 3.554309 4.207346 3.173758 4.077952 3.713385 2.158064 3.937159 4.077876 4.326276 4.193525 4.297728 0.000000 4.868598 5.277720 4.783886 6.074179 6.262773 4.380582 3.207587 5.396561 4.405877 2.722499 2.152865 5.359227 5.524582 3.836995 1.085592 3.386128 6.064093 4.573593 6.010051 5.654851 2.140350 3.867878 5.319747 3.377877 3.901370 2.686503 6.321476 5.722852 3.748721 2.586531 6.202603 3.207540 0.000000 4.867195 5.968671 6.449391 7.420103 3.903507 3.664827 3.704229 5.225743 3.273092 2.741914 2.149818 3.555064 3.241521 3.848411 3.385145 1.084216 3.776253 4.302473 6.618148 4.272150 3.868456 2.140126 7.271213 3.376904 4.527909 4.311585 5.568182 5.772142 2.415819 3.614201 3.390091 4.384213 4.287221 0.000000 5.955711 5.898586 6.955787 6.654427 5.215078 4.705758 5.874447 5.470036 3.402487 6.004324 5.451200 4.803529 2.146894 3.863519 6.187349 4.560359 1.084099 3.391680 5.707237 2.152381 6.153509 4.492580 7.298556 5.346681 6.752262 6.192775 5.093528 6.449011 5.897426 7.086764 2.457609 4.944971 7.038406 4.263945 0.000000 4.098585 4.707092 5.020279 4.417058 6.862333 4.684241 5.036793 5.257984 3.400456 5.367800 4.437938 5.848597 3.862585 2.142252 4.104756 4.408709 3.390613 1.083401 4.328467 2.153179 3.698929 4.032642 4.811665 3.639430 6.055116 4.545343 5.555843 6.235082 6.030850 6.121572 4.946201 2.446239 4.606596 5.073010 4.292307 0.000000 8.266572 2.140029 3.241340 2.146321 5.658700 3.762089 4.850754 2.854129 3.418632 6.133344 6.297259 4.738147 3.913579 3.398420 6.573042 6.576815 4.359693 3.907842 1.078970 4.367083 7.055645 7.055884 3.153127 7.263060 5.292391 4.614038 2.560907 3.723955 6.543236 6.922637 4.435779 3.592661 6.694399 6.688354 5.109495 4.412512 0.000000 4.486527 5.993482 6.743511 6.022696 6.859637 5.428252 6.241796 6.124773 3.891391 6.388480 5.437017 6.115975 3.399789 3.396759 5.599406 4.760072 2.153392 2.153035 5.524784 1.083773 5.124026 4.176591 6.706146 4.373873 7.270094 6.140595 6.030006 7.189671 6.677936 7.347967 4.286663 4.278342 6.397632 5.026931 2.485875 2.483955 5.123757 0.000000 2.863418 6.705296 6.372992 6.925985 7.878530 5.960821 5.235443 7.019684 5.343999 4.680284 3.415380 6.972600 6.137445 4.383980 2.158325 3.866905 6.114851 4.346997 7.014411 5.289586 1.082574 3.399451 6.506549 2.149209 6.134632 4.694791 7.763577 7.613518 5.529150 4.816019 7.008565 4.023022 2.475325 4.950984 6.977843 3.956472 7.523446 5.642326 0.000000 2.862590 7.256881 7.698207 8.127496 6.167025 5.451762 5.550286 6.884315 4.450907 4.689454 3.411723 5.699261 4.195436 4.388986 3.864433 2.156690 3.850581 4.055595 7.536829 3.769340 3.399579 1.082158 8.175593 2.147971 6.547865 5.777328 7.158148 7.646128 4.725821 5.436343 4.699290 5.007690 4.949963 2.472974 4.156699 4.486726 7.512469 4.016462 4.288510 0.000000 8.578093 3.133370 2.101021 2.153207 7.650483 5.182436 4.976981 4.474716 5.388866 6.220273 6.448861 6.557956 6.627633 4.677503 6.009793 7.421713 7.191809 5.448084 3.136117 6.685147 6.601154 7.917074 1.079285 7.524903 5.156452 4.051321 5.176547 4.709305 7.106904 6.413215 7.341237 3.806201 5.469332 7.979311 8.219572 5.315711 4.165211 7.417278 6.588646 8.780914 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407546 0.1713792 0.1568085 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= 638 RedAO= T EigKep= 1.01D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 7.13D-07 NBFU= 635 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75502439388 -1413.75502439 1 1.408540362328e+03 -7.634051477203e+03 2.648622347163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8687 254.65 0.0023 0.000 85 91 -0.11107 87 89 0.12114 87 90 -0.12840 88 89 0.54199 88 90 0.34317 -1413.57610229 2 Singlet-A 5.0565 245.20 0.0148 0.000 87 89 0.16971 88 89 -0.35769 88 90 0.52608 88 91 -0.10268 88 93 -0.15564 3 Singlet-A 5.1320 241.59 0.0051 0.000 85 89 0.12841 86 90 0.19122 87 91 -0.18837 88 89 -0.18488 88 91 -0.39846 88 93 0.41953 4 Singlet-A 5.3923 229.93 0.0060 0.000 88 92 0.66381 88 93 0.16637 5 Singlet-A 5.4074 229.29 0.0904 0.000 85 89 0.21711 86 93 -0.11813 87 90 0.12523 87 91 -0.12751 88 90 0.21123 88 91 0.49722 88 92 -0.16673 88 93 0.24929 6 Singlet-A 5.4468 227.63 0.0113 0.000 85 89 -0.11248 85 90 -0.13390 86 90 -0.29036 86 93 0.15385 87 89 0.38599 87 90 -0.18158 88 90 -0.17234 88 93 0.31380 7 Singlet-A 5.6867 218.02 0.0065 0.000 85 89 0.19048 86 89 0.21774 86 90 0.18628 86 91 -0.10385 86 93 0.12290 87 89 0.41003 87 90 0.20442 87 91 -0.16986 88 93 -0.12596 88 94 0.25189 8 Singlet-A 5.7209 216.72 0.0010 0.000 86 90 -0.19548 87 89 -0.17374 88 94 0.56110 88 95 0.15803 88 97 0.10057 88 98 0.12409 88 99 -0.10563 9 Singlet-A 5.7418 215.93 0.0024 0.000 85 89 -0.32092 86 89 0.27245 86 90 -0.22308 86 91 0.14628 87 90 0.41505 87 91 -0.16226 88 94 -0.11584 10 Singlet-A 5.7802 214.50 0.0294 0.000 85 89 -0.16746 85 91 -0.13412 85 93 0.15488 86 89 0.39091 86 90 0.11203 86 91 -0.10824 87 89 -0.11006 87 90 -0.36288 87 91 -0.29056 PT30718.300S Mon Jul 12 15:45:13 2021 GINC-CIBELES19 PAULAPLA 12-Jul-2021 0 Electronic spectrum fenbuconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7550244 RMSD=6.829e-09 PG=C01 [X(C19H17Cl1N4)] 0 4.70107617 1.4365619951 0.567755449 0 -3.3058398143 0.6218102564 0.1643217688 0 -3.3845376553 0.839801923 1.5051493178 0 -3.4491594137 2.8013698 0.3755820273 0 -1.7479139 -3.5593772416 -1.532851225 0 -1.6610446273 -1.257390369 -0.2758357307 0 -1.3157360207 -1.5752246801 1.2134909931 0 -3.1340594619 -0.7069775224 -0.3828333377 0 -0.6980289394 -0.2777356183 -0.9652479561 0 0.0208860621 -2.3056456862 1.4671279215 0 1.2494197167 -1.4438309041 1.2831367873 0 -1.6932079365 -2.5411868484 -0.9945484557 0 -0.2522479837 -0.4929521001 -2.2718882201 0 -0.2846757415 0.8801862305 -0.2973877276 0 1.5642552254 -0.4557316908 2.2211655127 0 2.0567677114 -1.5618939584 0.1500237046 0 0.6075210678 0.4154512041 -2.8884121147 0 0.5776926718 1.7829122162 -0.909563405 0 -3.3389301666 1.8088136076 -0.4855208564 0 1.0314192128 1.5526732955 -2.2069917087 0 2.6260101517 0.4210310994 2.0199576077 0 3.1214056134 -0.6930238914 -0.0723650404 0 -3.4705019059 2.1580459866 1.5760142019 0 3.3868956638 0.3017613181 0.8612801909 0 -2.1274478803 -2.1972282533 1.6016086186 0 -1.3544639479 -0.6470118438 1.7826023109 0 -3.4168580208 -0.6643826039 -1.4350842572 0 -3.8167158453 -1.3816718871 0.1354313426 0 0.0841270472 -3.1923111524 0.8300939693 0 -0.0095092155 -2.6707266423 2.4986241542 0 -0.5545057259 -1.3840528286 -2.8096722383 0 -0.6142441502 1.0756481417 0.7140717342 0 0.9589289401 -0.3532880715 3.1164838054 0 1.8320168989 -2.3203471491 -0.5914344826 0 0.9521523553 0.2236988077 -3.898229543 0 0.9029784064 2.6617659258 -0.3659065172 0 -3.2742437211 1.8895204791 -1.5595223187 0 1.7128193347 2.2515198494 -2.6780243089 0 2.8568846562 1.1915764553 2.7444734175 0 3.7251135755 -0.7741006412 -0.9668085316 0 -3.5598843152 2.6700239123 2.5219246506 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF1/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 fenbuconazole CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 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 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 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 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 1241 A 1097 A 1097 1596 1241 88 88 2163.1894184829 41 41 41 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 -0.0556751643 0.000000 8.058367 0.000000 8.161616 1.360710 0.000000 8.265953 2.194459 2.264475 0.000000 8.423861 4.773872 5.591132 6.855323 0.000000 6.960288 2.535840 3.246622 4.482771 2.624267 0.000000 6.759428 3.144556 3.193330 4.940462 3.415558 1.561522 0.000000 8.178492 1.447261 2.453517 3.603191 3.373444 1.576127 2.570682 0.000000 5.868497 2.980904 3.816947 4.341363 3.491934 1.537014 2.609970 2.541201 0.000000 6.059469 4.618918 4.635968 6.270111 3.701401 2.639252 1.544152 3.991463 3.247416 0.000000 4.552183 5.125330 5.170864 6.397033 4.624860 3.306956 2.569463 4.746925 3.194929 1.511910 0.000000 7.690913 3.734717 4.532126 5.788224 1.153028 1.471637 2.439468 2.411342 2.472742 3.008895 3.879574 0.000000 6.026775 4.062295 5.084632 5.299236 3.490867 2.559941 3.801340 3.452415 1.397264 4.164217 3.974592 2.811268 0.000000 5.090751 3.067143 3.586072 3.762684 4.834993 2.542457 3.061843 3.262725 1.399172 3.654642 3.201962 3.765075 2.405247 0.000000 4.019227 5.395325 5.165427 6.256933 5.890307 4.156950 3.250080 5.377555 3.911885 2.524429 1.398342 5.030011 4.846504 3.397990 0.000000 4.019652 5.790192 6.100190 7.028811 4.614933 3.754492 3.536230 5.287675 3.237561 2.536286 1.396315 4.041210 3.512812 3.412666 2.399123 0.000000 5.453894 4.967511 5.951469 5.727384 4.815068 3.843221 4.948466 4.640818 2.425599 5.169065 4.612026 4.197831 1.394454 2.779461 5.270871 3.904139 0.000000 4.393714 4.193234 4.734930 4.347918 5.859777 3.828446 4.401081 4.500455 2.424219 4.761827 3.958664 4.884879 2.779260 1.390450 3.973197 3.807639 2.405552 0.000000 8.117245 1.353650 2.214460 1.318642 5.696113 3.501553 4.293212 2.526207 3.399733 5.659503 5.895829 4.678677 4.244625 3.197845 6.041154 6.393680 4.825953 3.939596 0.000000 4.602074 5.030055 5.812818 5.320199 5.857663 4.344558 5.195439 5.077872 2.807724 5.422818 4.605167 5.064909 2.415905 2.414732 4.891440 4.038241 1.391868 1.393628 4.704150 0.000000 2.728753 6.218564 6.047072 6.728868 6.899081 5.144570 4.491413 6.342256 4.522053 3.811438 2.432204 6.042982 5.247826 3.748734 1.391589 2.784364 5.307205 3.825234 6.616939 4.657299 0.000000 2.727682 6.564624 6.867707 7.455452 5.836032 4.819932 4.703183 6.263180 3.944336 3.818875 2.430109 5.238953 4.032303 3.758592 2.782320 1.392065 3.934267 3.647141 6.940160 3.737356 2.421642 0.000000 8.265096 2.092847 1.322943 1.362115 6.732108 4.285871 4.325708 3.486924 4.480809 5.667997 5.944489 5.643523 5.673738 3.910505 5.709364 6.813377 6.292695 4.765155 2.095042 5.911421 6.354665 7.368785 0.000000 1.760966 6.736534 6.823222 7.294902 6.856131 5.404229 5.075616 6.714777 4.512054 4.300656 2.791748 6.110148 4.867410 3.893266 2.396894 2.397569 4.668837 3.636113 7.022949 4.065383 1.391296 1.389883 7.140066 0.000000 7.803975 3.376593 3.288333 5.313760 3.438653 2.150727 1.093801 2.678082 3.509479 2.155268 3.474517 2.654600 4.628705 4.058630 4.128599 4.474194 5.870812 5.428194 4.676769 6.208513 5.442946 5.710979 4.557726 6.099264 0.000000 6.518182 2.834891 2.531560 4.273031 4.430452 2.168806 1.089480 2.803510 2.849202 2.177654 2.768501 3.378641 4.204463 2.793410 2.957676 3.890864 5.176542 4.109199 3.887617 5.142754 4.128102 4.845248 3.519751 4.922347 1.741676 0.000000 8.621264 2.055412 3.302815 3.910370 3.343042 2.185954 3.501328 1.090423 2.786086 4.789015 5.456227 2.586008 3.277863 3.672957 6.182490 5.768767 4.412916 4.714007 2.650367 5.029746 7.044976 6.678826 4.127432 7.245536 3.637815 3.821947 0.000000 8.982323 2.067793 2.645345 4.206020 3.435915 2.198068 2.730307 1.090794 3.486600 4.165853 5.194884 2.670321 4.392089 4.216473 5.844870 5.876266 5.652181 5.515200 3.285279 6.132026 6.950532 6.975310 3.837284 7.433224 2.380847 3.052144 1.772261 0.000000 6.543050 5.146130 5.361462 6.972439 3.012411 2.830658 2.172919 4.243206 3.511377 1.093612 2.149497 2.629107 4.125770 4.241753 3.408039 2.648031 5.207416 5.293662 6.201565 5.712804 4.575280 4.035583 6.466692 4.808097 2.544895 3.074958 4.876305 4.356323 0.000000 6.541230 5.211100 4.970072 6.803113 4.479346 3.524587 2.134929 4.682085 4.266014 1.094620 2.137191 3.879933 5.249706 4.527956 2.731285 3.318875 6.239021 5.638745 6.329016 6.408078 4.090727 4.508206 6.012215 4.801265 2.348298 2.533182 5.577589 4.662742 1.750660 0.000000 6.854490 4.520837 5.618923 6.003551 2.790436 2.767815 4.099007 3.605839 2.155560 4.412644 4.473120 2.435216 1.083804 3.392810 5.537170 3.950972 2.143530 3.862895 4.832090 3.391569 6.057997 4.634943 6.346948 5.643802 4.753399 4.719338 3.255838 4.394958 4.114067 5.489131 0.000000 5.329568 2.784400 2.890667 3.336081 5.274214 2.742039 2.787228 3.275733 2.158421 3.521879 3.185099 4.143071 3.392271 1.081606 3.059790 3.795930 3.860889 2.134743 3.066018 3.386499 3.554309 4.207346 3.173758 4.077952 3.713385 2.158064 3.937159 4.077876 4.326276 4.193525 4.297728 0.000000 4.868598 5.277720 4.783886 6.074179 6.262773 4.380582 3.207587 5.396561 4.405877 2.722499 2.152865 5.359227 5.524582 3.836995 1.085592 3.386128 6.064093 4.573593 6.010051 5.654851 2.140350 3.867878 5.319747 3.377877 3.901370 2.686503 6.321476 5.722852 3.748721 2.586531 6.202603 3.207540 0.000000 4.867195 5.968671 6.449391 7.420103 3.903507 3.664827 3.704229 5.225743 3.273092 2.741914 2.149818 3.555064 3.241521 3.848411 3.385145 1.084216 3.776253 4.302473 6.618148 4.272150 3.868456 2.140126 7.271213 3.376904 4.527909 4.311585 5.568182 5.772142 2.415819 3.614201 3.390091 4.384213 4.287221 0.000000 5.955711 5.898586 6.955787 6.654427 5.215078 4.705758 5.874447 5.470036 3.402487 6.004324 5.451200 4.803529 2.146894 3.863519 6.187349 4.560359 1.084099 3.391680 5.707237 2.152381 6.153509 4.492580 7.298556 5.346681 6.752262 6.192775 5.093528 6.449011 5.897426 7.086764 2.457609 4.944971 7.038406 4.263945 0.000000 4.098585 4.707092 5.020279 4.417058 6.862333 4.684241 5.036793 5.257984 3.400456 5.367800 4.437938 5.848597 3.862585 2.142252 4.104756 4.408709 3.390613 1.083401 4.328467 2.153179 3.698929 4.032642 4.811665 3.639430 6.055116 4.545343 5.555843 6.235082 6.030850 6.121572 4.946201 2.446239 4.606596 5.073010 4.292307 0.000000 8.266572 2.140029 3.241340 2.146321 5.658700 3.762089 4.850754 2.854129 3.418632 6.133344 6.297259 4.738147 3.913579 3.398420 6.573042 6.576815 4.359693 3.907842 1.078970 4.367083 7.055645 7.055884 3.153127 7.263060 5.292391 4.614038 2.560907 3.723955 6.543236 6.922637 4.435779 3.592661 6.694399 6.688354 5.109495 4.412512 0.000000 4.486527 5.993482 6.743511 6.022696 6.859637 5.428252 6.241796 6.124773 3.891391 6.388480 5.437017 6.115975 3.399789 3.396759 5.599406 4.760072 2.153392 2.153035 5.524784 1.083773 5.124026 4.176591 6.706146 4.373873 7.270094 6.140595 6.030006 7.189671 6.677936 7.347967 4.286663 4.278342 6.397632 5.026931 2.485875 2.483955 5.123757 0.000000 2.863418 6.705296 6.372992 6.925985 7.878530 5.960821 5.235443 7.019684 5.343999 4.680284 3.415380 6.972600 6.137445 4.383980 2.158325 3.866905 6.114851 4.346997 7.014411 5.289586 1.082574 3.399451 6.506549 2.149209 6.134632 4.694791 7.763577 7.613518 5.529150 4.816019 7.008565 4.023022 2.475325 4.950984 6.977843 3.956472 7.523446 5.642326 0.000000 2.862590 7.256881 7.698207 8.127496 6.167025 5.451762 5.550286 6.884315 4.450907 4.689454 3.411723 5.699261 4.195436 4.388986 3.864433 2.156690 3.850581 4.055595 7.536829 3.769340 3.399579 1.082158 8.175593 2.147971 6.547865 5.777328 7.158148 7.646128 4.725821 5.436343 4.699290 5.007690 4.949963 2.472974 4.156699 4.486726 7.512469 4.016462 4.288510 0.000000 8.578093 3.133370 2.101021 2.153207 7.650483 5.182436 4.976981 4.474716 5.388866 6.220273 6.448861 6.557956 6.627633 4.677503 6.009793 7.421713 7.191809 5.448084 3.136117 6.685147 6.601154 7.917074 1.079285 7.524903 5.156452 4.051321 5.176547 4.709305 7.106904 6.413215 7.341237 3.806201 5.469332 7.979311 8.219572 5.315711 4.165211 7.417278 6.588646 8.780914 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407546 0.1713792 0.1568085 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= 1097 RedAO= T EigKep= 1.05D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 8.59D-07 NBFU= 1091 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= 1231 1231 1231 1231 1231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75970447370 -1413.82508261526 -0.065378141564 -1413.82497935048 0.000103264781 -1413.82536267307 -0.000383322591 -1413.82542543941 -0.000062766337 -1413.82543332938 -0.000007889970 -1413.82543503286 -0.000001703479 -1413.82543515178 -0.000000118919 -1413.82543516595 -0.000000014171 -1413.82543516700 -0.000000001055 -1413.82543516732 -0.000000000316 -1413.82543516710 0.000000000212 -1413.82543517 12 1.408227430830e+03 -7.634134060126e+03 2.648947450810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT29027.500S Mon Jul 12 16:15:29 2021 GINC-CIBELES19 PAULAPLA 12-Jul-2021 0 Single Point fenbuconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8254352 RMSD=4.975e-09 Dipole=-0.2088711,0.1311774,0.0668536 Quadrupole=-2.5584707,-8.819721,11.3781917,1.1891019,-1.9675301,-4.1690195 PG=C01 [X(C19H17Cl1N4)] 0 4.70107617 1.4365619951 0.567755449 0 -3.3058398143 0.6218102564 0.1643217688 0 -3.3845376553 0.839801923 1.5051493178 0 -3.4491594137 2.8013698 0.3755820273 0 -1.7479139 -3.5593772416 -1.532851225 0 -1.6610446273 -1.257390369 -0.2758357307 0 -1.3157360207 -1.5752246801 1.2134909931 0 -3.1340594619 -0.7069775224 -0.3828333377 0 -0.6980289394 -0.2777356183 -0.9652479561 0 0.0208860621 -2.3056456862 1.4671279215 0 1.2494197167 -1.4438309041 1.2831367873 0 -1.6932079365 -2.5411868484 -0.9945484557 0 -0.2522479837 -0.4929521001 -2.2718882201 0 -0.2846757415 0.8801862305 -0.2973877276 0 1.5642552254 -0.4557316908 2.2211655127 0 2.0567677114 -1.5618939584 0.1500237046 0 0.6075210678 0.4154512041 -2.8884121147 0 0.5776926718 1.7829122162 -0.909563405 0 -3.3389301666 1.8088136076 -0.4855208564 0 1.0314192128 1.5526732955 -2.2069917087 0 2.6260101517 0.4210310994 2.0199576077 0 3.1214056134 -0.6930238914 -0.0723650404 0 -3.4705019059 2.1580459866 1.5760142019 0 3.3868956638 0.3017613181 0.8612801909 0 -2.1274478803 -2.1972282533 1.6016086186 0 -1.3544639479 -0.6470118438 1.7826023109 0 -3.4168580208 -0.6643826039 -1.4350842572 0 -3.8167158453 -1.3816718871 0.1354313426 0 0.0841270472 -3.1923111524 0.8300939693 0 -0.0095092155 -2.6707266423 2.4986241542 0 -0.5545057259 -1.3840528286 -2.8096722383 0 -0.6142441502 1.0756481417 0.7140717342 0 0.9589289401 -0.3532880715 3.1164838054 0 1.8320168989 -2.3203471491 -0.5914344826 0 0.9521523553 0.2236988077 -3.898229543 0 0.9029784064 2.6617659258 -0.3659065172 0 -3.2742437211 1.8895204791 -1.5595223187 0 1.7128193347 2.2515198494 -2.6780243089 0 2.8568846562 1.1915764553 2.7444734175 0 3.7251135755 -0.7741006412 -0.9668085316 0 -3.5598843152 2.6700239123 2.5219246506