Gaussian 16 GINC-CIBELES04 PAULAPLA Optimization fenbuconazole CONF11 gas EM64L-G16RevC.01 13-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-2512721/Gau-22052.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512721/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF11/opt-b3l #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 CONF11 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 1.7282 1.3382 1.434 1.3425 1.311 1.3067 1.3492 1.15 1.546 1.5635 1.5209 1.4684 1.531 1.0933 1.0904 1.0899 1.09 1.3934 1.3911 1.502 1.0931 1.0911 1.39 1.3914 1.3857 1.083 1.3875 1.0827 1.3859 1.0831 1.3831 1.0839 1.3866 1.0817 1.3858 1.0819 1.0793 1.0818 1.3838 1.0812 1.3863 1.081 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 22 121.9193 109.488 128.5227 102.685 102.6763 110.3042 113.6906 109.0763 109.3488 103.0276 110.8681 115.7949 107.5014 108.8065 109.6882 109.1158 105.4273 114.2365 107.655 108.5292 108.8417 109.5273 107.8574 119.6838 121.6515 118.5797 113.9938 107.168 109.8614 109.9463 109.5276 106.0208 120.932 120.7349 118.2937 120.7516 120.5252 118.7231 120.6685 120.2447 119.0798 121.1999 119.7097 119.0872 121.3015 119.7822 118.9117 120.2449 119.4952 120.2593 120.3186 119.484 120.1971 110.2774 123.0581 126.6637 119.4363 120.2507 120.313 119.2788 120.4563 120.2649 119.2185 120.5782 120.2028 114.8708 121.7849 123.342 119.6921 119.6136 120.6925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 -1 -2 185.5016 estimate D2E/DX2|estimate D2E/DX2 182.555 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 21 177.6095 0.4094 -81.139 157.8662 41.374 95.4867 -25.5081 -142.0002 -0.5346 179.1699 -177.4968 2.2077 -0.1675 179.2977 0.3981 -179.2932 -0.1409 -179.5968 -172.4402 64.5524 -49.1536 -49.2018 -172.2093 74.0848 75.0853 -47.9222 -161.6281 72.5229 -167.1422 -49.4444 -53.2087 67.1262 -175.176 -171.1628 -50.8279 66.8699 -42.5563 140.8451 81.2025 -95.3961 -165.8706 17.5308 -55.3418 -177.2344 68.0115 66.5075 -55.3851 -170.1392 -178.466 59.6414 -55.1127 -176.8808 3.0393 -0.1779 179.7422 176.86 -4.1118 0.225 179.2532 104.1151 -73.5615 -135.5375 46.786 -19.4192 162.9043 -176.5177 2.8236 1.2142 -179.4445 176.4855 -2.7341 -1.2511 179.5293 0.0353 179.773 -179.8861 -0.1485 -0.1304 179.6566 -179.1698 0.6172 -0.2614 179.6273 -179.6067 0.282 0.3325 -179.4203 179.5587 -0.1941 0.0632 -179.9296 -179.6724 0.3348 -0.0161 179.9766 -179.8016 0.1911 179.7914 -0.695 -0.0975 179.4161 -179.826 0.6601 -0.0723 -179.5862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2123.4055953646 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= 1.05D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.80D-07 NBFU= 635 Berny optimization. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00443 0.00494 0.00698 0.00879 0.01016 0.01658 0.01732 0.01829 0.02183 0.02221 0.02236 0.02251 0.02256 0.02264 0.02268 0.02269 0.02272 0.02274 0.02282 0.02285 0.02287 0.02289 0.02294 0.02305 0.02523 0.02589 0.02682 0.02772 0.03835 0.04268 0.04691 0.04866 0.05292 0.05440 0.06232 0.07121 0.07603 0.08396 0.08873 0.09227 0.09669 0.09899 0.12764 0.13091 0.13110 0.15835 0.15917 0.15991 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16021 0.16048 0.19008 0.20602 0.21994 0.22000 0.22008 0.22376 0.23198 0.23402 0.23737 0.23978 0.24990 0.25049 0.25502 0.25697 0.27303 0.27988 0.28846 0.29287 0.30228 0.32225 0.33790 0.34464 0.34508 0.34777 0.34811 0.34851 0.34921 0.35529 0.35562 0.35651 0.35760 0.35765 0.35779 0.35805 0.35846 0.35864 0.36012 0.36086 0.36373 0.37437 0.41166 0.43095 0.43181 0.43378 0.43472 0.45925 0.47008 0.47312 0.47484 0.47855 0.47882 0.48074 0.48234 0.48534 0.50014 0.52208 0.56156 0.59712 0.68661 1.34671 -6.83131270e-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 3.32611 2.57149 2.73561 2.55774 2.50016 2.49213 2.57385 2.17867 2.95031 2.98409 2.89788 2.78372 2.91299 2.06764 2.06086 2.06017 2.06108 2.64616 2.64094 2.85608 2.06916 2.06320 2.64003 2.64274 2.63060 2.04670 2.63489 2.04754 2.63235 2.04897 2.62744 2.05108 2.63411 2.04809 2.63183 2.04854 2.03906 2.04831 2.62611 2.04559 2.63040 2.04531 2.03953 2.12884 1.90755 2.24526 1.78940 1.79385 1.91312 1.98130 1.90602 1.91978 1.79942 1.93547 2.02889 1.87214 1.88417 1.91477 1.90433 1.85125 1.99794 1.87285 1.89006 1.89840 1.90698 1.89518 2.08748 2.12387 2.07128 2.00120 1.86651 1.90978 1.91354 1.90936 1.85777 2.11077 2.10651 2.06537 2.10652 2.09857 2.07807 2.10552 2.09364 2.08388 2.11588 2.08781 2.07936 2.11720 2.08875 2.07717 2.09853 2.08586 2.09878 2.09932 2.08568 2.09817 1.92749 2.14318 2.21250 2.08519 2.09840 2.09960 2.07773 2.10903 2.09642 2.07703 2.11077 2.09537 2.00646 2.12349 2.15319 2.08575 2.08438 2.11304 3.22294 3.18193 3.09327 0.00645 -1.37070 2.80403 0.76130 1.70470 -0.40376 -2.44649 -0.00901 3.12642 -3.09111 0.04432 -0.00206 3.12919 0.00717 -3.12796 -0.00314 -3.13419 -2.98596 1.14766 -0.84057 -0.83162 -2.98119 1.31377 1.33780 -0.81177 -2.80000 1.26280 -2.92611 -0.85995 -0.92733 1.16695 -3.05008 -2.99233 -0.89805 1.16810 -0.78403 2.39392 1.36666 -1.73857 -2.93742 0.24053 -1.00669 -3.13190 1.14576 1.12052 -1.00469 -3.01022 -3.14152 1.01646 -0.98907 -3.10861 0.02662 -0.00227 3.13295 3.10912 -0.05117 0.00356 3.12646 1.83938 -1.26671 -2.34444 0.83265 -0.31329 2.86380 -3.09324 0.03005 0.01367 3.13696 3.09211 -0.03716 -0.01489 3.13903 -0.00094 3.13598 -3.13625 0.00068 -0.00165 3.13497 -3.12465 0.01197 -0.00157 3.13464 -3.12495 0.01127 0.00396 -3.13161 3.13331 -0.00226 0.00290 -3.13885 -3.13399 0.00745 -0.00162 3.14013 -3.13820 0.00355 3.13577 -0.00984 -0.00049 3.13709 -3.13693 0.00867 -0.00131 -3.13889 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 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0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 -0.00000 0.00001 0.00004 0.00005 -0.00009 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.32610 2.57146 2.73562 2.55774 2.50016 2.49211 2.57384 2.17866 2.95032 2.98409 2.89788 2.78371 2.91301 2.06765 2.06086 2.06016 2.06108 2.64616 2.64093 2.85608 2.06916 2.06319 2.64003 2.64274 2.63060 2.04670 2.63489 2.04755 2.63234 2.04896 2.62744 2.05108 2.63411 2.04809 2.63183 2.04854 2.03907 2.04831 2.62610 2.04559 2.63039 2.04531 2.03953 2.12885 1.90755 2.24524 1.78938 1.79383 1.91314 1.98134 1.90601 1.91977 1.79941 1.93542 2.02893 1.87215 1.88418 1.91474 1.90432 1.85124 1.99793 1.87284 1.89006 1.89839 1.90698 1.89521 2.08749 2.12385 2.07129 2.00122 1.86650 1.90980 1.91353 1.90935 1.85777 2.11078 2.10651 2.06536 2.10652 2.09858 2.07807 2.10552 2.09363 2.08388 2.11588 2.08781 2.07935 2.11720 2.08874 2.07717 2.09853 2.08586 2.09878 2.09933 2.08567 2.09817 1.92749 2.14317 2.21251 2.08519 2.09840 2.09960 2.07773 2.10903 2.09641 2.07703 2.11077 2.09537 2.00648 2.12347 2.15319 2.08575 2.08438 2.11304 3.22286 3.18196 3.09337 0.00651 -1.37067 2.80407 0.76132 1.70476 -0.40368 -2.44643 -0.00903 3.12639 -3.09117 0.04425 -0.00215 3.12919 0.00714 -3.12798 -0.00306 -3.13420 -2.98584 1.14780 -0.84043 -0.83146 -2.98101 1.31395 1.33793 -0.81163 -2.79985 1.26270 -2.92623 -0.86004 -0.92749 1.16676 -3.05024 -2.99243 -0.89817 1.16801 -0.78422 2.39377 1.36653 -1.73866 -2.93759 0.24040 -1.00668 -3.13188 1.14577 1.12053 -1.00466 -3.01020 -3.14154 1.01644 -0.98909 -3.10859 0.02660 -0.00230 3.13289 3.10912 -0.05116 0.00360 3.12651 1.83929 -1.26680 -2.34454 0.83256 -0.31340 2.86369 -3.09322 0.03003 0.01369 3.13694 3.09209 -0.03714 -0.01490 3.13905 -0.00095 3.13599 -3.13622 0.00072 -0.00166 3.13497 -3.12467 0.01196 -0.00159 3.13462 -3.12493 0.01128 0.00397 -3.13160 3.13329 -0.00228 0.00293 -3.13884 -3.13397 0.00744 -0.00164 3.14013 -3.13823 0.00354 3.13579 -0.00983 -0.00047 3.13710 -3.13695 0.00866 -0.00133 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000713 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.831544e-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 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0941 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.0949 1.0918 1.397 1.3985 1.3921 1.0831 1.3943 1.0835 1.393 1.0843 1.3904 1.0854 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3897 1.0825 1.3919 1.0823 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 22 121.9734 109.2943 128.6441 102.525 102.7798 109.6136 113.52 109.2067 109.995 103.0993 110.8941 116.2467 107.2659 107.9551 109.7083 109.1103 106.069 114.4736 107.3066 108.2922 108.7701 109.2616 108.586 119.6036 121.689 118.6755 114.6604 106.9431 109.4226 109.6377 109.3983 106.4426 120.9384 120.6944 118.337 120.6948 120.2393 119.0649 120.6375 119.9567 119.3973 121.2308 119.6227 119.1383 121.3067 119.6764 119.0133 120.2371 119.5109 120.2514 120.2824 119.5004 120.2165 110.4369 122.7951 126.7669 119.4723 120.2293 120.2984 119.045 120.8384 120.1158 119.0049 120.9381 120.0561 114.9616 121.6668 123.3687 119.5048 119.4264 121.0684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 -1 184.6609 -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 -0.0532983171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.569939 4.654995 3.566934 1.511374 0.000000 5.713298 3.721114 4.554245 5.766548 1.152900 1.473079 2.473987 2.391223 2.476455 3.224590 3.059149 0.000000 8.055929 3.044562 3.537283 3.742666 4.850974 2.536523 3.029201 3.255472 1.400289 3.336027 4.219445 3.771403 0.000000 6.641025 4.054826 5.070616 5.259852 3.497588 2.560514 3.783635 3.476784 1.397524 4.033279 4.071843 2.816020 2.406647 0.000000 4.020171 6.058758 6.518795 7.656050 3.736783 3.636257 3.541498 5.204779 3.532799 2.531215 1.397043 3.397759 4.235038 3.576085 0.000000 4.018341 6.265286 6.473697 8.179005 3.582939 3.935267 3.260000 5.242546 4.688992 2.529394 1.398479 3.464314 5.472561 5.150571 2.400454 0.000000 8.655686 4.150574 4.658723 4.279401 5.884186 3.824753 4.373771 4.490482 2.426665 4.424602 5.159002 4.896369 1.392055 2.781638 4.862699 6.498945 0.000000 7.356689 4.941207 5.909320 5.655604 4.830807 3.841926 4.927407 4.655174 2.425540 4.971727 5.039052 4.206117 2.780158 1.394324 4.300373 6.230605 2.406841 0.000000 10.153253 1.353499 2.213777 1.318777 5.596395 3.503411 4.315621 2.524821 3.389583 5.509986 6.482469 4.639710 3.194803 4.218378 6.818590 7.370642 3.903551 4.779074 0.000000 8.341077 4.986748 5.742944 5.230661 5.881491 4.341718 5.171673 5.076515 2.808799 5.140480 5.518988 5.076474 2.415595 2.417067 4.894748 6.836295 1.393912 1.392707 4.648823 0.000000 2.727345 7.175478 7.740961 8.857573 3.981428 4.667100 4.727382 6.167996 4.614086 3.817381 2.431075 4.037123 5.469815 4.333591 1.392978 2.783415 5.997504 4.982358 7.923508 5.783917 0.000000 2.728154 7.349789 7.700160 9.314776 3.834728 4.903582 4.516288 6.197849 5.555157 3.814507 2.430971 4.091986 6.481848 5.711899 2.784433 1.390382 7.396015 6.731674 8.405020 7.510791 2.421817 0.000000 10.989671 2.093553 1.323026 1.362024 6.707536 4.306958 4.376861 3.488981 4.462514 5.510348 6.806473 5.652074 3.865849 5.642282 7.435058 7.636630 4.675615 6.226420 2.094980 5.817275 8.699358 8.871240 0.000000 1.760100 7.740301 8.250488 9.605350 4.013123 5.199194 5.109813 6.595840 5.507332 4.302640 2.792084 4.331589 6.464748 5.345781 2.398171 2.397395 7.165389 6.174477 8.638040 7.039381 1.389675 1.391946 9.333543 0.000000 6.747788 3.603826 3.597819 5.575160 3.354365 2.156075 1.094149 2.804510 3.494161 2.170465 2.858879 2.577978 4.081204 4.575545 4.027628 3.054508 5.442037 5.823193 4.888802 6.190326 5.030778 4.282141 4.862888 5.118231 0.000000 7.865934 2.745971 2.430807 4.276392 4.441833 2.162531 1.090562 2.668881 2.934079 2.160151 3.489368 3.377147 2.915103 4.290739 4.427785 4.221916 4.250331 5.290431 3.865345 5.279859 5.695951 5.533727 3.493768 6.144998 1.745581 0.000000 8.180156 2.055019 3.300869 3.909686 3.204064 2.188606 3.495156 1.090194 2.827804 4.799498 5.249185 2.530397 3.709989 3.340655 5.591370 5.813873 4.753618 4.473203 2.650812 5.078137 6.398075 6.592919 4.125881 6.844021 3.711466 3.717927 0.000000 8.190222 2.067920 2.641355 4.208378 3.394880 2.195332 2.704296 1.090678 3.487050 4.216896 4.856444 2.669499 4.188245 4.422365 5.621764 5.176190 5.488958 5.671493 3.288705 6.125746 6.524563 6.138939 3.836392 6.737953 2.507731 2.816142 1.770895 0.000000 6.533659 5.110135 4.845057 6.582413 4.917713 3.535361 2.135149 4.697183 4.081081 1.094950 2.143707 4.133757 4.157847 5.113369 3.312675 2.750526 5.221488 6.010540 6.162017 6.061558 4.501075 4.099795 5.810353 4.799850 2.443710 2.437315 5.613821 4.754796 0.000000 6.517801 4.579905 4.608652 5.831290 4.672102 2.926746 2.165067 4.282924 2.802083 1.091798 2.138315 3.744004 2.705589 3.735044 2.620727 3.403759 3.585064 4.413742 5.349788 4.355878 4.008011 4.561765 5.371464 4.785981 3.064819 2.463905 5.046748 4.738451 1.751486 0.000000 8.575460 2.754879 2.828221 3.338186 5.288274 2.732522 2.753662 3.248478 2.159031 3.182291 4.379110 4.146626 1.083069 3.393902 4.693536 5.556580 2.139095 3.863101 3.075695 3.389949 6.020712 6.719072 3.135398 6.900767 3.776637 2.273163 3.949409 4.018059 3.775049 2.614463 0.000000 6.013122 4.524529 5.623600 5.972177 2.783500 2.769019 4.085857 3.641074 2.153910 4.378964 4.102718 2.433706 3.392881 1.083513 3.560696 4.957860 3.865018 2.145064 4.809329 3.393629 4.021414 5.307201 6.331340 4.879336 4.672240 4.777131 3.320057 4.447570 5.469376 4.307641 4.297153 0.000000 4.868920 5.843498 6.337774 7.200224 4.219414 3.630813 3.701204 5.180937 3.081190 2.733200 2.150539 3.697246 3.571414 3.033670 1.084266 3.386314 3.967902 3.490509 6.422917 3.934733 2.141697 3.868635 7.097865 3.378007 4.428654 4.421213 5.535655 5.779584 3.600553 2.382770 4.152966 3.281296 0.000000 4.867035 6.224825 6.258186 8.166660 3.980412 4.155370 3.209562 5.253888 5.149028 2.731043 2.153326 3.812018 5.851851 5.813110 3.387486 1.085383 6.998610 6.966923 7.437075 7.496852 3.868761 2.138944 7.473501 3.378007 2.706811 4.048116 5.936814 4.986587 2.620920 3.755773 5.750947 5.663831 4.288465 0.000000 9.547818 4.650186 4.920842 4.330819 6.891356 4.680369 5.012612 5.235615 3.403568 5.001626 5.890342 5.862181 2.144481 3.865386 5.663919 7.246646 1.083802 3.392374 4.282604 2.154022 6.847675 8.214510 4.695310 8.026302 6.090969 4.694452 5.582098 6.190795 5.642417 4.073225 2.452082 4.948799 4.744206 7.683105 0.000000 7.345288 5.873123 6.916048 6.573854 5.229829 4.705748 5.856275 5.489308 3.402400 5.843014 5.696727 4.811916 3.864159 2.146605 4.777249 6.808128 3.392567 1.084043 5.653748 2.152768 5.189250 7.117083 7.229159 6.383903 6.689052 6.303376 5.156645 6.480312 6.898516 5.326244 4.947132 2.460021 4.011999 7.627217 4.293593 0.000000 10.089831 2.139705 3.240738 2.146385 5.515752 3.753158 4.860494 2.851087 3.415100 5.986461 6.772865 4.672150 3.422251 3.889560 6.921127 7.682747 3.907755 4.324317 1.079026 4.337655 7.912544 8.590148 3.153093 8.678891 5.453587 4.604160 2.562911 3.729305 6.765272 5.789888 3.627406 4.404597 6.477569 7.867684 4.409091 5.062399 0.000000 9.030970 5.939692 6.659745 5.910480 6.887136 5.425588 6.220693 6.118245 3.892716 6.098809 6.442821 6.129250 3.398392 3.400431 5.709084 7.777527 2.153884 2.153529 5.454275 1.083918 6.507798 8.394947 6.591181 7.821307 7.253368 6.287197 6.073036 7.179059 6.978561 5.241600 4.283233 4.288466 4.690425 8.477340 2.485648 2.485115 5.080220 0.000000 2.862280 7.778693 8.437933 9.340790 4.606130 5.334927 5.580011 6.811102 5.026292 4.687929 3.413536 4.709430 5.845684 4.472662 2.158258 3.865873 6.149050 4.861228 8.387481 5.706084 1.082479 3.399939 9.312470 2.147677 5.978387 6.509601 6.924407 7.275782 5.424149 4.695124 6.527576 4.138138 2.475913 4.951198 6.999782 4.860071 8.263131 6.291115 0.000000 2.861579 8.061983 8.372186 10.098087 4.379039 5.698218 5.261954 6.858883 6.496944 4.684765 3.414008 4.791987 7.456304 6.672122 3.866734 2.156833 8.425274 7.740297 9.180169 8.556504 3.399035 1.082331 9.595981 2.148965 4.837494 6.257789 7.240450 6.655049 4.829440 5.518888 7.640304 6.193082 4.950908 2.473335 9.244637 8.100707 9.385047 9.454063 4.288066 0.000000 11.770863 3.133965 2.101064 2.153371 7.646725 5.207442 5.036297 4.477094 5.368246 6.055233 7.446293 6.578626 4.624586 6.591947 8.145823 8.257775 5.343489 7.115971 3.136175 6.576357 9.455515 9.550436 1.079273 10.076777 5.481185 4.038237 5.174332 4.707128 6.188531 5.888804 3.760600 7.323870 7.805107 8.014978 5.177287 8.139706 4.165325 7.283227 10.097546 10.255388 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704057 0.1294644 0.1168505 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= 653 649 650 653 653 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 2091.5073968878 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 -0.0511743426 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2103.3931715588 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 -0.0530315063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2110.3026420077 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 -0.0533263727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.4729591537 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 -0.0522074416 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2106.8805703116 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 -0.0528013202 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2100.3334671551 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 -0.0522282630 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.1082729761 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 -0.0523741194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2102.0974830542 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 -0.0523516214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.8167245152 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 -0.0523344609 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6816157972 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 -0.0523194768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6392927499 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 -0.0523183323 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6428294315 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 -0.0523210239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2101.6216513754 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 -0.0523179919 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= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-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= 653 649 650 650 653 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.18857650704 -1413.39020526452 -0.201628757485 -1413.66390220624 -0.273696941722 -1413.29776222141 0.366139984837 -1413.71587758670 -0.418115365288 -1413.74887500542 -0.032997418721 -1413.74959152834 -0.000716522928 -1413.74961722805 -0.000025699711 -1413.74961988334 -0.000002655280 -1413.74962050217 -0.000000618838 -1413.74962053438 -0.000000032202 -1413.74962053805 -0.000000003678 -1413.74962053851 -0.000000000454 -1413.74962053856 -0.000000000053 -1413.74962053850 0.000000000064 -1413.74962053850 0.000000000001 -1413.74962054 16 1.409155908403e+03 -7.555142797616e+03 2.608884971627e+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. 8.12917939e-01 3.45527064e-01 -6.38329283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.011299902 -0.006665216 -0.006077749 0.006098794 -0.006378271 -0.007385758 0.000854269 -0.008697575 0.017009220 -0.008620656 0.012166592 -0.003542200 0.003230590 -0.005202139 -0.003257873 0.002291081 -0.001976539 -0.001203235 -0.004321023 -0.001202098 0.005010314 -0.000186206 -0.007780215 -0.003737183 0.000291963 0.000655764 -0.000075236 0.000681901 0.003142486 0.003896796 -0.000320624 0.001628699 0.002331338 -0.001561071 0.001444305 0.000532845 -0.002335725 0.000609899 0.005149152 0.001956626 -0.003903286 -0.003141150 -0.000100381 0.005121769 -0.001046644 -0.002417592 -0.002784408 0.003590115 -0.001647500 0.004021824 0.002603569 0.002647365 0.000114559 -0.004475035 0.004191469 0.001420333 -0.016238669 0.001023903 0.004881930 -0.002028351 0.002393531 0.003888806 -0.003322449 0.000335247 -0.004944351 0.002312672 -0.010584451 0.007901567 0.011795819 -0.004834644 0.002743459 0.002561180 0.000264393 -0.000952008 -0.000135557 -0.000752354 0.000376488 -0.000778388 0.000203861 0.000465848 -0.000552287 -0.000341397 -0.000295404 0.000820851 0.000088306 -0.000505422 0.001320876 -0.000146917 0.000462367 -0.000635717 -0.000500559 -0.000584961 -0.000253261 -0.000003785 -0.000973198 0.000184990 -0.000486062 0.000633751 -0.000420287 -0.000874158 -0.000385362 0.000676428 -0.000557956 0.001284371 0.000681308 0.000843416 0.000101718 -0.001309822 0.000333252 -0.000396283 0.000142755 0.000319287 0.001399952 -0.000594062 0.000931977 0.000086300 -0.000824739 0.000612221 -0.001027910 -0.000122358 -0.000300292 0.000101863 0.000537782 0.017009220 0.004106016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75258218779 -1413.75258381656 -0.000001628773 -1413.75258382106 -0.000000004500 -1413.75258383625 -0.000000015182 -1413.75258383711 -0.000000000861 -1413.75258383806 -0.000000000957 -1413.75258383805 0.000000000018 -1413.75258383808 -0.000000000035 -1413.75258383806 0.000000000022 -1413.75258384 9 1.408529382216e+03 -7.511084422591e+03 2.587233123154e+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) PT79340.600S Tue Jul 13 07:56:07 2021 9.11827652e-01 3.37858990e-01 -6.28184434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7525838 4.992E-9 4.492E-6 -12.0020647,2.5385359,9.4635287,10.5770345,-0.9062869,-5.156636 C01 [X(C19H17Cl1N4)] -0.5747421 0.9665962 0.2748769 0.000000685 -0.000001108 -0.000000274 -0.000009549 0.000011963 0.000014195 0.000008219 0.000004011 -0.000004642 0.000008046 -0.000006701 0.000002204 -0.000002082 0.000003924 0.000003694 -0.000002410 0.000000091 0.000006608 -0.000007330 -0.000000334 -0.000008372 -0.000000155 -0.000012469 -0.000010247 0.000006913 0.000004006 -0.000005084 0.000003765 0.000002704 0.000005237 0.000000378 0.000001494 -0.000000174 -0.000002265 0.000002614 -0.000010026 -0.000000338 -0.000002374 0.000001167 -0.000002367 -0.000001596 0.000003794 0.000001814 -0.000003596 0.000002289 0.000004275 0.000002145 0.000000880 0.000000667 0.000000356 -0.000003641 -0.000001351 0.000000134 0.000003503 -0.000009163 0.000006982 0.000014668 -0.000000760 -0.000001325 0.000002724 0.000000045 -0.000001519 -0.000000588 0.000000067 -0.000001602 -0.000001696 0.000001797 -0.000005541 -0.000020132 -0.000006561 0.000002909 0.000002018 0.000001896 -0.000001125 0.000002648 0.000002163 -0.000003341 0.000001201 0.000000496 0.000005126 0.000001805 0.000000788 0.000002767 -0.000000152 -0.000000082 -0.000001684 -0.000000381 0.000002633 -0.000003747 0.000002044 -0.000001503 0.000001108 -0.000003551 -0.000001365 -0.000002387 -0.000000225 -0.000000372 -0.000000341 -0.000000663 -0.000001306 -0.000000688 -0.000001242 0.000001068 0.000000534 0.000000537 -0.000000138 0.000000511 0.000000383 0.000002238 0.000000083 -0.000000241 0.000000987 -0.000000195 0.000001445 -0.000000595 -0.000001502 -0.000000028 -0.000000370 -0.000000095 -0.000001605 0.000001121 -0.000000194 -0.000000078 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-CIBELES04 PAULAPLA Optimization fenbuconazole CONF11 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 CONF11 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/CONF11/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 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0941 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.0949 1.0918 1.397 1.3985 1.3921 1.0831 1.3943 1.0835 1.393 1.0843 1.3904 1.0854 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3897 1.0825 1.3919 1.0823 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 22 121.9734 109.2943 128.6441 102.525 102.7798 109.6136 113.52 109.2067 109.995 103.0993 110.8941 116.2467 107.2659 107.9551 109.7083 109.1103 106.069 114.4736 107.3066 108.2922 108.7701 109.2616 108.586 119.6036 121.689 118.6755 114.6604 106.9431 109.4226 109.6377 109.3983 106.4426 120.9384 120.6944 118.337 120.6948 120.2393 119.0649 120.6375 119.9567 119.3973 121.2308 119.6227 119.1383 121.3067 119.6764 119.0133 120.2371 119.5109 120.2514 120.2824 119.5004 120.2165 110.4369 122.7951 126.7669 119.4723 120.2293 120.2984 119.045 120.8384 120.1158 119.0049 120.9381 120.0561 114.9616 121.6668 123.3687 119.5048 119.4264 121.0684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 -1 -2 184.6609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3109 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 21 177.2315 0.3693 -78.5352 160.6591 43.6192 97.6721 -23.1336 -140.1736 -0.516 179.1309 -177.1077 2.5393 -0.1178 179.2894 0.4108 -179.2187 -0.1798 -179.5757 -171.0829 65.756 -48.1612 -47.6483 -170.8094 75.2734 76.6501 -46.511 -160.4282 72.3529 -167.6538 -49.2717 -53.1323 66.8611 -174.7569 -171.448 -51.4547 66.9274 -44.9219 137.1613 78.3038 -99.613 -168.3016 13.7816 -57.679 -179.4445 65.647 64.2012 -57.5643 -172.4729 -179.9956 58.239 -56.6696 -178.11 1.5254 -0.1303 179.505 178.1397 -2.9316 0.2042 179.1329 105.3888 -72.5772 -134.3268 47.7073 -17.9502 164.0839 -177.2294 1.7217 0.7834 179.7346 177.1647 -2.1292 -0.8532 179.8529 -0.0541 179.6784 -179.6937 0.0388 -0.0944 179.6205 -179.029 0.6858 -0.0902 179.6017 -179.0463 0.6456 0.2268 -179.4279 179.5253 -0.1294 0.1661 -179.8429 -179.5644 0.4266 -0.0925 179.9164 -179.8053 0.2037 179.6662 -0.564 -0.028 179.7419 -179.7331 0.4968 -0.0753 -179.8453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00317 0.00473 0.00565 0.00597 0.00770 0.00848 0.00905 0.01520 0.01633 0.01709 0.01732 0.01738 0.01803 0.02049 0.02218 0.02269 0.02319 0.02443 0.02500 0.02544 0.02562 0.02668 0.02814 0.02851 0.02870 0.02949 0.03705 0.03884 0.04146 0.04323 0.04411 0.04600 0.05358 0.05794 0.06066 0.06406 0.06988 0.07209 0.07602 0.08004 0.08174 0.08530 0.08580 0.10876 0.11065 0.11300 0.11538 0.11608 0.11640 0.11839 0.11955 0.12181 0.12287 0.12425 0.12656 0.13027 0.13301 0.15905 0.17402 0.17976 0.18562 0.18716 0.18966 0.19280 0.19460 0.19749 0.20382 0.20396 0.22273 0.23101 0.23411 0.24778 0.25332 0.25613 0.25898 0.26248 0.28426 0.29261 0.30135 0.30868 0.31820 0.32344 0.32772 0.33066 0.33827 0.33949 0.34224 0.34575 0.35211 0.35468 0.35585 0.35609 0.35704 0.35801 0.35979 0.36157 0.36161 0.36622 0.37012 0.37131 0.40409 0.41107 0.41218 0.41626 0.41871 0.42765 0.43261 0.46399 0.46451 0.46471 0.46507 0.46921 0.50526 0.50682 0.50888 0.60135 1.24584 Angle between quadratic step and forces= 72.12 degrees. 1 2 0.00020518 0.00000002 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 3.32611 2.57149 2.73561 2.55774 2.50016 2.49213 2.57385 2.17867 2.95031 2.98409 2.89788 2.78372 2.91299 2.06764 2.06086 2.06017 2.06108 2.64616 2.64094 2.85608 2.06916 2.06320 2.64003 2.64274 2.63060 2.04670 2.63489 2.04754 2.63235 2.04897 2.62744 2.05108 2.63411 2.04809 2.63183 2.04854 2.03906 2.04831 2.62611 2.04559 2.63040 2.04531 2.03953 2.12884 1.90755 2.24526 1.78940 1.79385 1.91312 1.98130 1.90602 1.91978 1.79942 1.93547 2.02889 1.87214 1.88417 1.91477 1.90433 1.85125 1.99794 1.87285 1.89006 1.89840 1.90698 1.89518 2.08748 2.12387 2.07128 2.00120 1.86651 1.90978 1.91354 1.90936 1.85777 2.11077 2.10651 2.06537 2.10652 2.09857 2.07807 2.10552 2.09364 2.08388 2.11588 2.08781 2.07936 2.11720 2.08875 2.07717 2.09853 2.08586 2.09878 2.09932 2.08568 2.09817 1.92749 2.14318 2.21250 2.08519 2.09840 2.09960 2.07773 2.10903 2.09642 2.07703 2.11077 2.09537 2.00646 2.12349 2.15319 2.08575 2.08438 2.11304 3.22294 3.18193 3.09327 0.00645 -1.37070 2.80403 0.76130 1.70470 -0.40376 -2.44649 -0.00901 3.12642 -3.09111 0.04432 -0.00206 3.12919 0.00717 -3.12796 -0.00314 -3.13419 -2.98596 1.14766 -0.84057 -0.83162 -2.98119 1.31377 1.33780 -0.81177 -2.80000 1.26280 -2.92611 -0.85995 -0.92733 1.16695 -3.05008 -2.99233 -0.89805 1.16810 -0.78403 2.39392 1.36666 -1.73857 -2.93742 0.24053 -1.00669 -3.13190 1.14576 1.12052 -1.00469 -3.01022 -3.14152 1.01646 -0.98907 -3.10861 0.02662 -0.00227 3.13295 3.10912 -0.05117 0.00356 3.12646 1.83938 -1.26671 -2.34444 0.83265 -0.31329 2.86380 -3.09324 0.03005 0.01367 3.13696 3.09211 -0.03716 -0.01489 3.13903 -0.00094 3.13598 -3.13625 0.00068 -0.00165 3.13497 -3.12465 0.01197 -0.00157 3.13464 -3.12495 0.01127 0.00396 -3.13161 3.13331 -0.00226 0.00290 -3.13885 -3.13399 0.00745 -0.00162 3.14013 -3.13820 0.00355 3.13577 -0.00984 -0.00049 3.13709 -3.13693 0.00867 -0.00131 -3.13889 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00008 0.00003 0.00013 0.00003 0.00005 0.00010 0.00005 0.00018 0.00023 0.00018 -0.00001 -0.00003 -0.00013 -0.00015 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00013 0.00016 0.00015 0.00015 0.00018 0.00017 0.00013 0.00015 0.00014 -0.00008 -0.00014 -0.00008 -0.00014 -0.00020 -0.00014 -0.00008 -0.00014 -0.00008 -0.00011 -0.00006 -0.00007 -0.00001 -0.00010 -0.00005 0.00003 0.00006 0.00005 0.00004 0.00006 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00005 0.00006 -0.00019 -0.00018 -0.00022 -0.00021 -0.00022 -0.00021 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00008 0.00003 0.00013 0.00003 0.00005 0.00010 0.00005 0.00018 0.00023 0.00018 -0.00001 -0.00003 -0.00013 -0.00015 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00013 0.00016 0.00015 0.00015 0.00018 0.00017 0.00013 0.00015 0.00014 -0.00008 -0.00014 -0.00008 -0.00014 -0.00020 -0.00014 -0.00008 -0.00014 -0.00008 -0.00011 -0.00006 -0.00007 -0.00001 -0.00010 -0.00005 0.00003 0.00006 0.00005 0.00004 0.00006 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00005 0.00006 -0.00019 -0.00018 -0.00022 -0.00021 -0.00022 -0.00021 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.32612 2.57145 2.73563 2.55774 2.50016 2.49210 2.57382 2.17866 2.95031 2.98408 2.89788 2.78371 2.91303 2.06765 2.06086 2.06016 2.06107 2.64616 2.64092 2.85608 2.06915 2.06319 2.64003 2.64274 2.63061 2.04670 2.63488 2.04755 2.63234 2.04897 2.62744 2.05108 2.63410 2.04809 2.63183 2.04854 2.03907 2.04831 2.62610 2.04559 2.63039 2.04531 2.03953 2.12887 1.90755 2.24523 1.78939 1.79384 1.91314 1.98135 1.90601 1.91975 1.79942 1.93543 2.02894 1.87215 1.88419 1.91472 1.90431 1.85125 1.99791 1.87283 1.89006 1.89838 1.90699 1.89523 2.08749 2.12385 2.07129 2.00121 1.86648 1.90981 1.91353 1.90935 1.85778 2.11078 2.10651 2.06537 2.10651 2.09858 2.07808 2.10551 2.09363 2.08389 2.11588 2.08781 2.07935 2.11720 2.08874 2.07718 2.09853 2.08586 2.09878 2.09932 2.08568 2.09817 1.92749 2.14316 2.21252 2.08519 2.09840 2.09960 2.07772 2.10904 2.09642 2.07702 2.11078 2.09537 2.00647 2.12347 2.15319 2.08575 2.08438 2.11305 3.22286 3.18196 3.09341 0.00647 -1.37065 2.80413 0.76135 1.70488 -0.40353 -2.44631 -0.00901 3.12639 -3.09124 0.04417 -0.00209 3.12920 0.00716 -3.12795 -0.00310 -3.13420 -2.98583 1.14782 -0.84042 -0.83147 -2.98101 1.31394 1.33792 -0.81162 -2.79986 1.26271 -2.92625 -0.86004 -0.92747 1.16675 -3.05022 -2.99241 -0.89819 1.16802 -0.78415 2.39386 1.36659 -1.73858 -2.93752 0.24048 -1.00665 -3.13184 1.14581 1.12056 -1.00462 -3.01016 -3.14152 1.01648 -0.98906 -3.10859 0.02660 -0.00231 3.13287 3.10912 -0.05116 0.00361 3.12652 1.83919 -1.26689 -2.34466 0.83244 -0.31351 2.86359 -3.09321 0.03005 0.01369 3.13695 3.09209 -0.03715 -0.01491 3.13905 -0.00094 3.13599 -3.13621 0.00073 -0.00166 3.13497 -3.12467 0.01195 -0.00159 3.13462 -3.12494 0.01127 0.00397 -3.13160 3.13329 -0.00228 0.00293 -3.13883 -3.13397 0.00746 -0.00164 3.14012 -3.13823 0.00353 3.13579 -0.00983 -0.00046 3.13711 -3.13696 0.00866 -0.00133 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000773 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.983142e-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 1.7601 1.3608 1.4476 1.3535 1.323 1.3188 1.362 1.1529 1.5612 1.5791 1.5335 1.4731 1.5415 1.0941 1.0906 1.0902 1.0907 1.4003 1.3975 1.5114 1.0949 1.0918 1.397 1.3985 1.3921 1.0831 1.3943 1.0835 1.393 1.0843 1.3904 1.0854 1.3939 1.0838 1.3927 1.084 1.079 1.0839 1.3897 1.0825 1.3919 1.0823 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 22 121.9734 109.2943 128.6441 102.525 102.7798 109.6136 113.52 109.2067 109.995 103.0993 110.8941 116.2467 107.2659 107.9551 109.7083 109.1103 106.069 114.4736 107.3066 108.2922 108.7701 109.2616 108.586 119.6036 121.689 118.6755 114.6604 106.9431 109.4226 109.6377 109.3983 106.4426 120.9384 120.6944 118.337 120.6948 120.2393 119.0649 120.6375 119.9567 119.3973 121.2308 119.6227 119.1383 121.3067 119.6764 119.0133 120.2371 119.5109 120.2514 120.2824 119.5004 120.2165 110.4369 122.7951 126.7669 119.4723 120.2293 120.2984 119.045 120.8384 120.1158 119.0049 120.9381 120.0561 114.9616 121.6668 123.3687 119.5048 119.4264 121.0684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 -1 184.6609 -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 1 177.2315 0.3693 -78.5352 160.6591 43.6192 97.6721 -23.1336 -140.1736 -0.516 179.1309 -177.1077 2.5393 -0.1178 179.2894 0.4108 -179.2187 -0.1798 -179.5757 -171.0829 65.756 -48.1612 -47.6483 -170.8094 75.2734 76.6501 -46.511 -160.4282 72.3529 -167.6538 -49.2717 -53.1323 66.8611 -174.7569 -171.448 -51.4547 66.9274 -44.9219 137.1613 78.3038 -99.613 -168.3016 13.7816 -57.679 -179.4445 65.647 64.2012 -57.5643 -172.4729 -179.9956 58.239 -56.6696 -178.11 1.5254 -0.1303 179.505 178.1397 -2.9316 0.2042 179.1329 105.3888 -72.5772 -134.3268 47.7073 -17.9502 164.0839 -177.2294 1.7217 0.7834 179.7346 177.1647 -2.1292 -0.8532 179.8529 -0.0541 179.6784 -179.6937 0.0388 -0.0944 179.6205 -179.029 0.6858 -0.0902 179.6017 -179.0463 0.6456 0.2268 -179.4279 179.5253 -0.1294 0.1661 -179.8429 -179.5644 0.4266 -0.0925 179.9164 -179.8053 0.2037 179.6662 -0.564 -0.028 179.7419 -179.7331 0.4968 -0.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2101.6216513754 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 -0.0523179919 0.000000 9.298192 0.000000 9.897292 1.360773 0.000000 11.190755 2.194918 2.264162 0.000000 5.132958 4.714699 5.587758 6.781756 0.000000 6.762942 2.546215 3.271752 4.492783 2.623337 0.000000 6.810900 3.166949 3.241027 4.979015 3.483953 1.561239 0.000000 8.074856 1.447620 2.456322 3.603314 3.306337 1.579110 2.566356 0.000000 7.028447 2.973464 3.803524 4.324322 3.499934 1.533490 2.588421 2.549750 0.000000 6.062486 4.522521 4.534356 6.088551 4.069068 2.634818 1.541489 3.984601 3.069171 0.000000 4.552166 5.512904 5.768020 7.248834 3.529355 3.159873 2.569939 4.654995 3.566934 1.511374 0.000000 5.713298 3.721114 4.554245 5.766548 1.152900 1.473079 2.473987 2.391223 2.476455 3.224590 3.059149 0.000000 8.055929 3.044562 3.537283 3.742666 4.850974 2.536523 3.029201 3.255472 1.400289 3.336027 4.219445 3.771403 0.000000 6.641025 4.054826 5.070616 5.259852 3.497588 2.560514 3.783635 3.476784 1.397524 4.033279 4.071843 2.816020 2.406647 0.000000 4.020171 6.058758 6.518795 7.656050 3.736783 3.636257 3.541498 5.204779 3.532799 2.531215 1.397043 3.397759 4.235038 3.576085 0.000000 4.018341 6.265286 6.473697 8.179005 3.582939 3.935267 3.260000 5.242546 4.688992 2.529394 1.398479 3.464314 5.472561 5.150571 2.400454 0.000000 8.655686 4.150574 4.658723 4.279401 5.884186 3.824753 4.373771 4.490482 2.426665 4.424602 5.159002 4.896369 1.392055 2.781638 4.862699 6.498945 0.000000 7.356689 4.941207 5.909320 5.655604 4.830807 3.841926 4.927407 4.655174 2.425540 4.971727 5.039052 4.206117 2.780158 1.394324 4.300373 6.230605 2.406841 0.000000 10.153253 1.353499 2.213777 1.318777 5.596395 3.503411 4.315621 2.524821 3.389583 5.509986 6.482469 4.639710 3.194803 4.218378 6.818590 7.370642 3.903551 4.779074 0.000000 8.341077 4.986748 5.742944 5.230661 5.881491 4.341718 5.171673 5.076515 2.808799 5.140480 5.518988 5.076474 2.415595 2.417067 4.894748 6.836295 1.393912 1.392707 4.648823 0.000000 2.727345 7.175478 7.740961 8.857573 3.981428 4.667100 4.727382 6.167996 4.614086 3.817381 2.431075 4.037123 5.469815 4.333591 1.392978 2.783415 5.997504 4.982358 7.923508 5.783917 0.000000 2.728154 7.349789 7.700160 9.314776 3.834728 4.903582 4.516288 6.197849 5.555157 3.814507 2.430971 4.091986 6.481848 5.711899 2.784433 1.390382 7.396015 6.731674 8.405020 7.510791 2.421817 0.000000 10.989671 2.093553 1.323026 1.362024 6.707536 4.306958 4.376861 3.488981 4.462514 5.510348 6.806473 5.652074 3.865849 5.642282 7.435058 7.636630 4.675615 6.226420 2.094980 5.817275 8.699358 8.871240 0.000000 1.760100 7.740301 8.250488 9.605350 4.013123 5.199194 5.109813 6.595840 5.507332 4.302640 2.792084 4.331589 6.464748 5.345781 2.398171 2.397395 7.165389 6.174477 8.638040 7.039381 1.389675 1.391946 9.333543 0.000000 6.747788 3.603826 3.597819 5.575160 3.354365 2.156075 1.094149 2.804510 3.494161 2.170465 2.858879 2.577978 4.081204 4.575545 4.027628 3.054508 5.442037 5.823193 4.888802 6.190326 5.030778 4.282141 4.862888 5.118231 0.000000 7.865934 2.745971 2.430807 4.276392 4.441833 2.162531 1.090562 2.668881 2.934079 2.160151 3.489368 3.377147 2.915103 4.290739 4.427785 4.221916 4.250331 5.290431 3.865345 5.279859 5.695951 5.533727 3.493768 6.144998 1.745581 0.000000 8.180156 2.055019 3.300869 3.909686 3.204064 2.188606 3.495156 1.090194 2.827804 4.799498 5.249185 2.530397 3.709989 3.340655 5.591370 5.813873 4.753618 4.473203 2.650812 5.078137 6.398075 6.592919 4.125881 6.844021 3.711466 3.717927 0.000000 8.190222 2.067920 2.641355 4.208378 3.394880 2.195332 2.704296 1.090678 3.487050 4.216896 4.856444 2.669499 4.188245 4.422365 5.621764 5.176190 5.488958 5.671493 3.288705 6.125746 6.524563 6.138939 3.836392 6.737953 2.507731 2.816142 1.770895 0.000000 6.533659 5.110135 4.845057 6.582413 4.917713 3.535361 2.135149 4.697183 4.081081 1.094950 2.143707 4.133757 4.157847 5.113369 3.312675 2.750526 5.221488 6.010540 6.162017 6.061558 4.501075 4.099795 5.810353 4.799850 2.443710 2.437315 5.613821 4.754796 0.000000 6.517801 4.579905 4.608652 5.831290 4.672102 2.926746 2.165067 4.282924 2.802083 1.091798 2.138315 3.744004 2.705589 3.735044 2.620727 3.403759 3.585064 4.413742 5.349788 4.355878 4.008011 4.561765 5.371464 4.785981 3.064819 2.463905 5.046748 4.738451 1.751486 0.000000 8.575460 2.754879 2.828221 3.338186 5.288274 2.732522 2.753662 3.248478 2.159031 3.182291 4.379110 4.146626 1.083069 3.393902 4.693536 5.556580 2.139095 3.863101 3.075695 3.389949 6.020712 6.719072 3.135398 6.900767 3.776637 2.273163 3.949409 4.018059 3.775049 2.614463 0.000000 6.013122 4.524529 5.623600 5.972177 2.783500 2.769019 4.085857 3.641074 2.153910 4.378964 4.102718 2.433706 3.392881 1.083513 3.560696 4.957860 3.865018 2.145064 4.809329 3.393629 4.021414 5.307201 6.331340 4.879336 4.672240 4.777131 3.320057 4.447570 5.469376 4.307641 4.297153 0.000000 4.868920 5.843498 6.337774 7.200224 4.219414 3.630813 3.701204 5.180937 3.081190 2.733200 2.150539 3.697246 3.571414 3.033670 1.084266 3.386314 3.967902 3.490509 6.422917 3.934733 2.141697 3.868635 7.097865 3.378007 4.428654 4.421213 5.535655 5.779584 3.600553 2.382770 4.152966 3.281296 0.000000 4.867035 6.224825 6.258186 8.166660 3.980412 4.155370 3.209562 5.253888 5.149028 2.731043 2.153326 3.812018 5.851851 5.813110 3.387486 1.085383 6.998610 6.966923 7.437075 7.496852 3.868761 2.138944 7.473501 3.378007 2.706811 4.048116 5.936814 4.986587 2.620920 3.755773 5.750947 5.663831 4.288465 0.000000 9.547818 4.650186 4.920842 4.330819 6.891356 4.680369 5.012612 5.235615 3.403568 5.001626 5.890342 5.862181 2.144481 3.865386 5.663919 7.246646 1.083802 3.392374 4.282604 2.154022 6.847675 8.214510 4.695310 8.026302 6.090969 4.694452 5.582098 6.190795 5.642417 4.073225 2.452082 4.948799 4.744206 7.683105 0.000000 7.345288 5.873123 6.916048 6.573854 5.229829 4.705748 5.856275 5.489308 3.402400 5.843014 5.696727 4.811916 3.864159 2.146605 4.777249 6.808128 3.392567 1.084043 5.653748 2.152768 5.189250 7.117083 7.229159 6.383903 6.689052 6.303376 5.156645 6.480312 6.898516 5.326244 4.947132 2.460021 4.011999 7.627217 4.293593 0.000000 10.089831 2.139705 3.240738 2.146385 5.515752 3.753158 4.860494 2.851087 3.415100 5.986461 6.772865 4.672150 3.422251 3.889560 6.921127 7.682747 3.907755 4.324317 1.079026 4.337655 7.912544 8.590148 3.153093 8.678891 5.453587 4.604160 2.562911 3.729305 6.765272 5.789888 3.627406 4.404597 6.477569 7.867684 4.409091 5.062399 0.000000 9.030970 5.939692 6.659745 5.910480 6.887136 5.425588 6.220693 6.118245 3.892716 6.098809 6.442821 6.129250 3.398392 3.400431 5.709084 7.777527 2.153884 2.153529 5.454275 1.083918 6.507798 8.394947 6.591181 7.821307 7.253368 6.287197 6.073036 7.179059 6.978561 5.241600 4.283233 4.288466 4.690425 8.477340 2.485648 2.485115 5.080220 0.000000 2.862280 7.778693 8.437933 9.340790 4.606130 5.334927 5.580011 6.811102 5.026292 4.687929 3.413536 4.709430 5.845684 4.472662 2.158258 3.865873 6.149050 4.861228 8.387481 5.706084 1.082479 3.399939 9.312470 2.147677 5.978387 6.509601 6.924407 7.275782 5.424149 4.695124 6.527576 4.138138 2.475913 4.951198 6.999782 4.860071 8.263131 6.291115 0.000000 2.861579 8.061983 8.372186 10.098087 4.379039 5.698218 5.261954 6.858883 6.496944 4.684765 3.414008 4.791987 7.456304 6.672122 3.866734 2.156833 8.425274 7.740297 9.180169 8.556504 3.399035 1.082331 9.595981 2.148965 4.837494 6.257789 7.240450 6.655049 4.829440 5.518888 7.640304 6.193082 4.950908 2.473335 9.244637 8.100707 9.385047 9.454063 4.288066 0.000000 11.770863 3.133965 2.101064 2.153371 7.646725 5.207442 5.036297 4.477094 5.368246 6.055233 7.446293 6.578626 4.624586 6.591947 8.145823 8.257775 5.343489 7.115971 3.136175 6.576357 9.455515 9.550436 1.079273 10.076777 5.481185 4.038237 5.174332 4.707128 6.188531 5.888804 3.760600 7.323870 7.805107 8.014978 5.177287 8.139706 4.165325 7.283227 10.097546 10.255388 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704057 0.1294644 0.1168505 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= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-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= 653 649 650 650 653 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258383795 -1413.75258384 1 1.408529383169e+03 -7.511084423182e+03 2.587233122791e+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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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 80.83% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.81D+02 5.91D+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= 7.41D+01 1.69D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 1.39D+00 6.81D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 6.74D-03 4.98D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 1.82D-05 2.92D-04. 118 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 3.21D-08 1.07D-05. 44 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 4.16D-11 3.97D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 5.19D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 780 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.043 4.842 243.462 -42.147 6.717 191.942 413.495 11.723 410.724 -95.336 18.727 334.752 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70456.800S Tue Jul 13 09:09:33 2021 9.11828246e-01 3.37857880e-01 -6.28185193e-01 2.98043315e+02 4.84204584e+00 2.43462246e+02 -4.21466514e+01 6.71691597e+00 1.91941512e+02 -3.0756 -0.7485 -0.0010 -0.0002 0.0008 2.7728 18.4712 30.9045 39.2177 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 18.4651 30.9040 39.2110 50.4428 60.7826 78.4935 87.2979 99.2142 118.7292 132.7635 142.8766 166.2121 202.8241 252.4934 275.9685 282.7784 290.8985 363.4845 376.9130 383.8887 401.8721 416.9441 420.0480 421.1558 431.6528 468.6773 519.4619 543.2009 603.9170 618.0876 635.5252 637.4823 647.7309 664.6427 690.9066 705.2311 721.0341 731.8351 774.4015 780.3071 790.1480 825.6997 834.7831 857.0737 861.2531 867.8639 895.8515 903.7324 942.0819 962.1395 963.4838 973.1320 978.8861 994.9128 999.9258 1013.6958 1018.5282 1025.2130 1031.6408 1036.6008 1049.8061 1068.5360 1090.5824 1102.4976 1128.5842 1142.5618 1163.5665 1179.7024 1194.7586 1207.6649 1214.0468 1226.2281 1227.9137 1232.5496 1258.4922 1297.0288 1307.9268 1320.6860 1329.3884 1338.4968 1357.0176 1367.9897 1377.3399 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267.7234008|-47.222731|255.9543703|-35.9495152|-14.1192252|209.7693022 0.000000693 -0.000001106 -0.000000277 -0.000009544 0.000011952 0.000014173 0.000008210 0.000004025 -0.000004622 0.000008051 -0.000006713 0.000002221 -0.000002083 0.000003928 0.000003699 -0.000002404 0.000000120 0.000006602 -0.000007335 -0.000000330 -0.000008372 -0.000000140 -0.000012476 -0.000010250 0.000006899 0.000004007 -0.000005075 0.000003778 0.000002722 0.000005251 0.000000384 0.000001442 -0.000000185 -0.000002258 0.000002608 -0.000010030 -0.000000342 -0.000002391 0.000001171 -0.000002375 -0.000001621 0.000003804 0.000001782 -0.000003592 0.000002319 0.000004272 0.000002171 0.000000867 0.000000652 0.000000348 -0.000003623 -0.000001337 0.000000144 0.000003493 -0.000009172 0.000006991 0.000014670 -0.000000763 -0.000001313 0.000002729 0.000000049 -0.000001519 -0.000000587 0.000000057 -0.000001593 -0.000001687 0.000001783 -0.000005528 -0.000020130 -0.000006560 0.000002883 0.000002025 0.000001895 -0.000001125 0.000002648 0.000002162 -0.000003342 0.000001199 0.000000495 0.000005126 0.000001803 0.000000786 0.000002765 -0.000000151 -0.000000084 -0.000001683 -0.000000389 0.000002631 -0.000003757 0.000002046 -0.000001497 0.000001109 -0.000003560 -0.000001361 -0.000002392 -0.000000231 -0.000000370 -0.000000335 -0.000000667 -0.000001296 -0.000000680 -0.000001253 0.000001070 0.000000535 0.000000535 -0.000000131 0.000000512 0.000000374 0.000002239 0.000000082 -0.000000244 0.000000990 -0.000000188 0.000001441 -0.000000588 -0.000001496 -0.000000036 -0.000000369 -0.000000090 -0.000001609 0.000001132 -0.000000201 -0.000000091 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 13-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/CONF11/opt- #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 CONF11 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 2101.6216513754 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 -0.0523179919 0.000000 9.298192 0.000000 9.897292 1.360773 0.000000 11.190755 2.194918 2.264162 0.000000 5.132958 4.714699 5.587758 6.781756 0.000000 6.762942 2.546215 3.271752 4.492783 2.623337 0.000000 6.810900 3.166949 3.241027 4.979015 3.483953 1.561239 0.000000 8.074856 1.447620 2.456322 3.603314 3.306337 1.579110 2.566356 0.000000 7.028447 2.973464 3.803524 4.324322 3.499934 1.533490 2.588421 2.549750 0.000000 6.062486 4.522521 4.534356 6.088551 4.069068 2.634818 1.541489 3.984601 3.069171 0.000000 4.552166 5.512904 5.768020 7.248834 3.529355 3.159873 2.569939 4.654995 3.566934 1.511374 0.000000 5.713298 3.721114 4.554245 5.766548 1.152900 1.473079 2.473987 2.391223 2.476455 3.224590 3.059149 0.000000 8.055929 3.044562 3.537283 3.742666 4.850974 2.536523 3.029201 3.255472 1.400289 3.336027 4.219445 3.771403 0.000000 6.641025 4.054826 5.070616 5.259852 3.497588 2.560514 3.783635 3.476784 1.397524 4.033279 4.071843 2.816020 2.406647 0.000000 4.020171 6.058758 6.518795 7.656050 3.736783 3.636257 3.541498 5.204779 3.532799 2.531215 1.397043 3.397759 4.235038 3.576085 0.000000 4.018341 6.265286 6.473697 8.179005 3.582939 3.935267 3.260000 5.242546 4.688992 2.529394 1.398479 3.464314 5.472561 5.150571 2.400454 0.000000 8.655686 4.150574 4.658723 4.279401 5.884186 3.824753 4.373771 4.490482 2.426665 4.424602 5.159002 4.896369 1.392055 2.781638 4.862699 6.498945 0.000000 7.356689 4.941207 5.909320 5.655604 4.830807 3.841926 4.927407 4.655174 2.425540 4.971727 5.039052 4.206117 2.780158 1.394324 4.300373 6.230605 2.406841 0.000000 10.153253 1.353499 2.213777 1.318777 5.596395 3.503411 4.315621 2.524821 3.389583 5.509986 6.482469 4.639710 3.194803 4.218378 6.818590 7.370642 3.903551 4.779074 0.000000 8.341077 4.986748 5.742944 5.230661 5.881491 4.341718 5.171673 5.076515 2.808799 5.140480 5.518988 5.076474 2.415595 2.417067 4.894748 6.836295 1.393912 1.392707 4.648823 0.000000 2.727345 7.175478 7.740961 8.857573 3.981428 4.667100 4.727382 6.167996 4.614086 3.817381 2.431075 4.037123 5.469815 4.333591 1.392978 2.783415 5.997504 4.982358 7.923508 5.783917 0.000000 2.728154 7.349789 7.700160 9.314776 3.834728 4.903582 4.516288 6.197849 5.555157 3.814507 2.430971 4.091986 6.481848 5.711899 2.784433 1.390382 7.396015 6.731674 8.405020 7.510791 2.421817 0.000000 10.989671 2.093553 1.323026 1.362024 6.707536 4.306958 4.376861 3.488981 4.462514 5.510348 6.806473 5.652074 3.865849 5.642282 7.435058 7.636630 4.675615 6.226420 2.094980 5.817275 8.699358 8.871240 0.000000 1.760100 7.740301 8.250488 9.605350 4.013123 5.199194 5.109813 6.595840 5.507332 4.302640 2.792084 4.331589 6.464748 5.345781 2.398171 2.397395 7.165389 6.174477 8.638040 7.039381 1.389675 1.391946 9.333543 0.000000 6.747788 3.603826 3.597819 5.575160 3.354365 2.156075 1.094149 2.804510 3.494161 2.170465 2.858879 2.577978 4.081204 4.575545 4.027628 3.054508 5.442037 5.823193 4.888802 6.190326 5.030778 4.282141 4.862888 5.118231 0.000000 7.865934 2.745971 2.430807 4.276392 4.441833 2.162531 1.090562 2.668881 2.934079 2.160151 3.489368 3.377147 2.915103 4.290739 4.427785 4.221916 4.250331 5.290431 3.865345 5.279859 5.695951 5.533727 3.493768 6.144998 1.745581 0.000000 8.180156 2.055019 3.300869 3.909686 3.204064 2.188606 3.495156 1.090194 2.827804 4.799498 5.249185 2.530397 3.709989 3.340655 5.591370 5.813873 4.753618 4.473203 2.650812 5.078137 6.398075 6.592919 4.125881 6.844021 3.711466 3.717927 0.000000 8.190222 2.067920 2.641355 4.208378 3.394880 2.195332 2.704296 1.090678 3.487050 4.216896 4.856444 2.669499 4.188245 4.422365 5.621764 5.176190 5.488958 5.671493 3.288705 6.125746 6.524563 6.138939 3.836392 6.737953 2.507731 2.816142 1.770895 0.000000 6.533659 5.110135 4.845057 6.582413 4.917713 3.535361 2.135149 4.697183 4.081081 1.094950 2.143707 4.133757 4.157847 5.113369 3.312675 2.750526 5.221488 6.010540 6.162017 6.061558 4.501075 4.099795 5.810353 4.799850 2.443710 2.437315 5.613821 4.754796 0.000000 6.517801 4.579905 4.608652 5.831290 4.672102 2.926746 2.165067 4.282924 2.802083 1.091798 2.138315 3.744004 2.705589 3.735044 2.620727 3.403759 3.585064 4.413742 5.349788 4.355878 4.008011 4.561765 5.371464 4.785981 3.064819 2.463905 5.046748 4.738451 1.751486 0.000000 8.575460 2.754879 2.828221 3.338186 5.288274 2.732522 2.753662 3.248478 2.159031 3.182291 4.379110 4.146626 1.083069 3.393902 4.693536 5.556580 2.139095 3.863101 3.075695 3.389949 6.020712 6.719072 3.135398 6.900767 3.776637 2.273163 3.949409 4.018059 3.775049 2.614463 0.000000 6.013122 4.524529 5.623600 5.972177 2.783500 2.769019 4.085857 3.641074 2.153910 4.378964 4.102718 2.433706 3.392881 1.083513 3.560696 4.957860 3.865018 2.145064 4.809329 3.393629 4.021414 5.307201 6.331340 4.879336 4.672240 4.777131 3.320057 4.447570 5.469376 4.307641 4.297153 0.000000 4.868920 5.843498 6.337774 7.200224 4.219414 3.630813 3.701204 5.180937 3.081190 2.733200 2.150539 3.697246 3.571414 3.033670 1.084266 3.386314 3.967902 3.490509 6.422917 3.934733 2.141697 3.868635 7.097865 3.378007 4.428654 4.421213 5.535655 5.779584 3.600553 2.382770 4.152966 3.281296 0.000000 4.867035 6.224825 6.258186 8.166660 3.980412 4.155370 3.209562 5.253888 5.149028 2.731043 2.153326 3.812018 5.851851 5.813110 3.387486 1.085383 6.998610 6.966923 7.437075 7.496852 3.868761 2.138944 7.473501 3.378007 2.706811 4.048116 5.936814 4.986587 2.620920 3.755773 5.750947 5.663831 4.288465 0.000000 9.547818 4.650186 4.920842 4.330819 6.891356 4.680369 5.012612 5.235615 3.403568 5.001626 5.890342 5.862181 2.144481 3.865386 5.663919 7.246646 1.083802 3.392374 4.282604 2.154022 6.847675 8.214510 4.695310 8.026302 6.090969 4.694452 5.582098 6.190795 5.642417 4.073225 2.452082 4.948799 4.744206 7.683105 0.000000 7.345288 5.873123 6.916048 6.573854 5.229829 4.705748 5.856275 5.489308 3.402400 5.843014 5.696727 4.811916 3.864159 2.146605 4.777249 6.808128 3.392567 1.084043 5.653748 2.152768 5.189250 7.117083 7.229159 6.383903 6.689052 6.303376 5.156645 6.480312 6.898516 5.326244 4.947132 2.460021 4.011999 7.627217 4.293593 0.000000 10.089831 2.139705 3.240738 2.146385 5.515752 3.753158 4.860494 2.851087 3.415100 5.986461 6.772865 4.672150 3.422251 3.889560 6.921127 7.682747 3.907755 4.324317 1.079026 4.337655 7.912544 8.590148 3.153093 8.678891 5.453587 4.604160 2.562911 3.729305 6.765272 5.789888 3.627406 4.404597 6.477569 7.867684 4.409091 5.062399 0.000000 9.030970 5.939692 6.659745 5.910480 6.887136 5.425588 6.220693 6.118245 3.892716 6.098809 6.442821 6.129250 3.398392 3.400431 5.709084 7.777527 2.153884 2.153529 5.454275 1.083918 6.507798 8.394947 6.591181 7.821307 7.253368 6.287197 6.073036 7.179059 6.978561 5.241600 4.283233 4.288466 4.690425 8.477340 2.485648 2.485115 5.080220 0.000000 2.862280 7.778693 8.437933 9.340790 4.606130 5.334927 5.580011 6.811102 5.026292 4.687929 3.413536 4.709430 5.845684 4.472662 2.158258 3.865873 6.149050 4.861228 8.387481 5.706084 1.082479 3.399939 9.312470 2.147677 5.978387 6.509601 6.924407 7.275782 5.424149 4.695124 6.527576 4.138138 2.475913 4.951198 6.999782 4.860071 8.263131 6.291115 0.000000 2.861579 8.061983 8.372186 10.098087 4.379039 5.698218 5.261954 6.858883 6.496944 4.684765 3.414008 4.791987 7.456304 6.672122 3.866734 2.156833 8.425274 7.740297 9.180169 8.556504 3.399035 1.082331 9.595981 2.148965 4.837494 6.257789 7.240450 6.655049 4.829440 5.518888 7.640304 6.193082 4.950908 2.473335 9.244637 8.100707 9.385047 9.454063 4.288066 0.000000 11.770863 3.133965 2.101064 2.153371 7.646725 5.207442 5.036297 4.477094 5.368246 6.055233 7.446293 6.578626 4.624586 6.591947 8.145823 8.257775 5.343489 7.115971 3.136175 6.576357 9.455515 9.550436 1.079273 10.076777 5.481185 4.038237 5.174332 4.707128 6.188531 5.888804 3.760600 7.323870 7.805107 8.014978 5.177287 8.139706 4.165325 7.283227 10.097546 10.255388 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704057 0.1294644 0.1168505 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= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-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= 655 653 653 655 655 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258383803 -1413.75258384 1 1.408529381968e+03 -7.511084422736e+03 2.587233123546e+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. PT442.400S Tue Jul 13 09:10:01 2021 GINC-CIBELES04 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7525838 RMSD=6.053e-09 Dipole=-0.5747411,0.9665964,0.2748759 Quadrupole=-12.0020629,2.5385347,9.4635282,10.5770395,-0.9062893,-5.1566369 PG=C01 [X(C19H17Cl1N4)] 0 5.2402220741 -2.6245161265 -0.2112582149 0 -3.5942718822 0.2749531772 -0.1770740742 0 -4.0866789451 0.4235738222 1.0827476308 0 -4.9521147257 1.9951899539 -0.2983649181 0 0.2178066766 -2.296331458 -1.2186775167 0 -1.1290207311 -0.3545369931 -0.0796477064 0 -0.987629318 -0.4413226055 1.4727521359 0 -2.6041161732 -0.7306784205 -0.4994107391 0 -0.7546107637 1.0177852735 -0.6524839967 0 0.3272534368 0.0990597947 2.0687890504 0 1.5787990608 -0.5597620976 1.5360230161 0 -0.3233140831 -1.4203608464 -0.6999842289 0 -1.2238279137 2.1796759148 -0.0274603022 0 0.0122105459 1.1440829084 -1.8139950365 0 2.4083068876 0.1027350615 0.627868956 0 1.912087932 -1.8657696756 1.9088586051 0 -0.9304250358 3.4359236612 -0.5505027198 0 0.3074790959 2.4023503205 -2.3371768897 0 -4.1218039932 1.2292785839 -0.9789053897 0 -0.1615723123 3.5525334868 -1.7073340461 0 3.5320980282 -0.5196612101 0.0892547533 0 3.028558948 -2.5050022304 1.3815661541 0 -4.8937686351 1.4640284512 0.9544605355 0 3.8281550646 -1.8233703695 0.4685837699 0 -1.1153478553 -1.4914249261 1.7522801647 0 -1.827569793 0.0936846047 1.9172662009 0 -2.6341359627 -0.8811300582 -1.5787560469 0 -2.8908242611 -1.6624889011 -0.0104264606 0 0.2688707458 -0.0442408669 3.1527500569 0 0.3856007058 1.1764943556 1.9021973816 0 -1.8270148911 2.1109572271 0.8694682088 0 0.3977122377 0.2594022468 -2.3066706896 0 2.167127716 1.1143443752 0.3210933466 0 1.2841252781 -2.3999019951 2.6148484324 0 -1.3078495274 4.3223445076 -0.0540794312 0 0.9090635751 2.4791140029 -3.2357049 0 -3.8676715495 1.32092504 -2.0235656439 0 0.0689423609 4.5308614403 -2.1130628372 0 4.1669054049 -0.0025878918 -0.6188526008 0 3.2758016196 -3.51921831 1.6673569482 0 -5.4640291602 1.8449051435 1.7878671119 Gaussian 16 13-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/CONF11/opt- #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 CONF11 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 2101.6216513754 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 -0.0523179919 0.000000 9.298192 0.000000 9.897292 1.360773 0.000000 11.190755 2.194918 2.264162 0.000000 5.132958 4.714699 5.587758 6.781756 0.000000 6.762942 2.546215 3.271752 4.492783 2.623337 0.000000 6.810900 3.166949 3.241027 4.979015 3.483953 1.561239 0.000000 8.074856 1.447620 2.456322 3.603314 3.306337 1.579110 2.566356 0.000000 7.028447 2.973464 3.803524 4.324322 3.499934 1.533490 2.588421 2.549750 0.000000 6.062486 4.522521 4.534356 6.088551 4.069068 2.634818 1.541489 3.984601 3.069171 0.000000 4.552166 5.512904 5.768020 7.248834 3.529355 3.159873 2.569939 4.654995 3.566934 1.511374 0.000000 5.713298 3.721114 4.554245 5.766548 1.152900 1.473079 2.473987 2.391223 2.476455 3.224590 3.059149 0.000000 8.055929 3.044562 3.537283 3.742666 4.850974 2.536523 3.029201 3.255472 1.400289 3.336027 4.219445 3.771403 0.000000 6.641025 4.054826 5.070616 5.259852 3.497588 2.560514 3.783635 3.476784 1.397524 4.033279 4.071843 2.816020 2.406647 0.000000 4.020171 6.058758 6.518795 7.656050 3.736783 3.636257 3.541498 5.204779 3.532799 2.531215 1.397043 3.397759 4.235038 3.576085 0.000000 4.018341 6.265286 6.473697 8.179005 3.582939 3.935267 3.260000 5.242546 4.688992 2.529394 1.398479 3.464314 5.472561 5.150571 2.400454 0.000000 8.655686 4.150574 4.658723 4.279401 5.884186 3.824753 4.373771 4.490482 2.426665 4.424602 5.159002 4.896369 1.392055 2.781638 4.862699 6.498945 0.000000 7.356689 4.941207 5.909320 5.655604 4.830807 3.841926 4.927407 4.655174 2.425540 4.971727 5.039052 4.206117 2.780158 1.394324 4.300373 6.230605 2.406841 0.000000 10.153253 1.353499 2.213777 1.318777 5.596395 3.503411 4.315621 2.524821 3.389583 5.509986 6.482469 4.639710 3.194803 4.218378 6.818590 7.370642 3.903551 4.779074 0.000000 8.341077 4.986748 5.742944 5.230661 5.881491 4.341718 5.171673 5.076515 2.808799 5.140480 5.518988 5.076474 2.415595 2.417067 4.894748 6.836295 1.393912 1.392707 4.648823 0.000000 2.727345 7.175478 7.740961 8.857573 3.981428 4.667100 4.727382 6.167996 4.614086 3.817381 2.431075 4.037123 5.469815 4.333591 1.392978 2.783415 5.997504 4.982358 7.923508 5.783917 0.000000 2.728154 7.349789 7.700160 9.314776 3.834728 4.903582 4.516288 6.197849 5.555157 3.814507 2.430971 4.091986 6.481848 5.711899 2.784433 1.390382 7.396015 6.731674 8.405020 7.510791 2.421817 0.000000 10.989671 2.093553 1.323026 1.362024 6.707536 4.306958 4.376861 3.488981 4.462514 5.510348 6.806473 5.652074 3.865849 5.642282 7.435058 7.636630 4.675615 6.226420 2.094980 5.817275 8.699358 8.871240 0.000000 1.760100 7.740301 8.250488 9.605350 4.013123 5.199194 5.109813 6.595840 5.507332 4.302640 2.792084 4.331589 6.464748 5.345781 2.398171 2.397395 7.165389 6.174477 8.638040 7.039381 1.389675 1.391946 9.333543 0.000000 6.747788 3.603826 3.597819 5.575160 3.354365 2.156075 1.094149 2.804510 3.494161 2.170465 2.858879 2.577978 4.081204 4.575545 4.027628 3.054508 5.442037 5.823193 4.888802 6.190326 5.030778 4.282141 4.862888 5.118231 0.000000 7.865934 2.745971 2.430807 4.276392 4.441833 2.162531 1.090562 2.668881 2.934079 2.160151 3.489368 3.377147 2.915103 4.290739 4.427785 4.221916 4.250331 5.290431 3.865345 5.279859 5.695951 5.533727 3.493768 6.144998 1.745581 0.000000 8.180156 2.055019 3.300869 3.909686 3.204064 2.188606 3.495156 1.090194 2.827804 4.799498 5.249185 2.530397 3.709989 3.340655 5.591370 5.813873 4.753618 4.473203 2.650812 5.078137 6.398075 6.592919 4.125881 6.844021 3.711466 3.717927 0.000000 8.190222 2.067920 2.641355 4.208378 3.394880 2.195332 2.704296 1.090678 3.487050 4.216896 4.856444 2.669499 4.188245 4.422365 5.621764 5.176190 5.488958 5.671493 3.288705 6.125746 6.524563 6.138939 3.836392 6.737953 2.507731 2.816142 1.770895 0.000000 6.533659 5.110135 4.845057 6.582413 4.917713 3.535361 2.135149 4.697183 4.081081 1.094950 2.143707 4.133757 4.157847 5.113369 3.312675 2.750526 5.221488 6.010540 6.162017 6.061558 4.501075 4.099795 5.810353 4.799850 2.443710 2.437315 5.613821 4.754796 0.000000 6.517801 4.579905 4.608652 5.831290 4.672102 2.926746 2.165067 4.282924 2.802083 1.091798 2.138315 3.744004 2.705589 3.735044 2.620727 3.403759 3.585064 4.413742 5.349788 4.355878 4.008011 4.561765 5.371464 4.785981 3.064819 2.463905 5.046748 4.738451 1.751486 0.000000 8.575460 2.754879 2.828221 3.338186 5.288274 2.732522 2.753662 3.248478 2.159031 3.182291 4.379110 4.146626 1.083069 3.393902 4.693536 5.556580 2.139095 3.863101 3.075695 3.389949 6.020712 6.719072 3.135398 6.900767 3.776637 2.273163 3.949409 4.018059 3.775049 2.614463 0.000000 6.013122 4.524529 5.623600 5.972177 2.783500 2.769019 4.085857 3.641074 2.153910 4.378964 4.102718 2.433706 3.392881 1.083513 3.560696 4.957860 3.865018 2.145064 4.809329 3.393629 4.021414 5.307201 6.331340 4.879336 4.672240 4.777131 3.320057 4.447570 5.469376 4.307641 4.297153 0.000000 4.868920 5.843498 6.337774 7.200224 4.219414 3.630813 3.701204 5.180937 3.081190 2.733200 2.150539 3.697246 3.571414 3.033670 1.084266 3.386314 3.967902 3.490509 6.422917 3.934733 2.141697 3.868635 7.097865 3.378007 4.428654 4.421213 5.535655 5.779584 3.600553 2.382770 4.152966 3.281296 0.000000 4.867035 6.224825 6.258186 8.166660 3.980412 4.155370 3.209562 5.253888 5.149028 2.731043 2.153326 3.812018 5.851851 5.813110 3.387486 1.085383 6.998610 6.966923 7.437075 7.496852 3.868761 2.138944 7.473501 3.378007 2.706811 4.048116 5.936814 4.986587 2.620920 3.755773 5.750947 5.663831 4.288465 0.000000 9.547818 4.650186 4.920842 4.330819 6.891356 4.680369 5.012612 5.235615 3.403568 5.001626 5.890342 5.862181 2.144481 3.865386 5.663919 7.246646 1.083802 3.392374 4.282604 2.154022 6.847675 8.214510 4.695310 8.026302 6.090969 4.694452 5.582098 6.190795 5.642417 4.073225 2.452082 4.948799 4.744206 7.683105 0.000000 7.345288 5.873123 6.916048 6.573854 5.229829 4.705748 5.856275 5.489308 3.402400 5.843014 5.696727 4.811916 3.864159 2.146605 4.777249 6.808128 3.392567 1.084043 5.653748 2.152768 5.189250 7.117083 7.229159 6.383903 6.689052 6.303376 5.156645 6.480312 6.898516 5.326244 4.947132 2.460021 4.011999 7.627217 4.293593 0.000000 10.089831 2.139705 3.240738 2.146385 5.515752 3.753158 4.860494 2.851087 3.415100 5.986461 6.772865 4.672150 3.422251 3.889560 6.921127 7.682747 3.907755 4.324317 1.079026 4.337655 7.912544 8.590148 3.153093 8.678891 5.453587 4.604160 2.562911 3.729305 6.765272 5.789888 3.627406 4.404597 6.477569 7.867684 4.409091 5.062399 0.000000 9.030970 5.939692 6.659745 5.910480 6.887136 5.425588 6.220693 6.118245 3.892716 6.098809 6.442821 6.129250 3.398392 3.400431 5.709084 7.777527 2.153884 2.153529 5.454275 1.083918 6.507798 8.394947 6.591181 7.821307 7.253368 6.287197 6.073036 7.179059 6.978561 5.241600 4.283233 4.288466 4.690425 8.477340 2.485648 2.485115 5.080220 0.000000 2.862280 7.778693 8.437933 9.340790 4.606130 5.334927 5.580011 6.811102 5.026292 4.687929 3.413536 4.709430 5.845684 4.472662 2.158258 3.865873 6.149050 4.861228 8.387481 5.706084 1.082479 3.399939 9.312470 2.147677 5.978387 6.509601 6.924407 7.275782 5.424149 4.695124 6.527576 4.138138 2.475913 4.951198 6.999782 4.860071 8.263131 6.291115 0.000000 2.861579 8.061983 8.372186 10.098087 4.379039 5.698218 5.261954 6.858883 6.496944 4.684765 3.414008 4.791987 7.456304 6.672122 3.866734 2.156833 8.425274 7.740297 9.180169 8.556504 3.399035 1.082331 9.595981 2.148965 4.837494 6.257789 7.240450 6.655049 4.829440 5.518888 7.640304 6.193082 4.950908 2.473335 9.244637 8.100707 9.385047 9.454063 4.288066 0.000000 11.770863 3.133965 2.101064 2.153371 7.646725 5.207442 5.036297 4.477094 5.368246 6.055233 7.446293 6.578626 4.624586 6.591947 8.145823 8.257775 5.343489 7.115971 3.136175 6.576357 9.455515 9.550436 1.079273 10.076777 5.481185 4.038237 5.174332 4.707128 6.188531 5.888804 3.760600 7.323870 7.805107 8.014978 5.177287 8.139706 4.165325 7.283227 10.097546 10.255388 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704057 0.1294644 0.1168505 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= 1.13D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.24D-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= 655 653 653 655 655 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75258383802 -1413.75258384 1 1.408529381968e+03 -7.511084422736e+03 2.587233123546e+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 4.9284 251.57 0.0157 0.000 87 91 0.10548 87 92 0.13367 87 93 -0.12930 88 89 0.59649 88 90 -0.12038 88 92 -0.13853 88 93 -0.20917 -1413.57146904 2 Singlet-A 5.1019 243.02 0.0015 0.000 87 91 -0.10063 87 92 -0.13315 88 89 0.32989 88 90 0.46598 88 91 0.14519 88 92 0.20785 88 93 0.24727 3 Singlet-A 5.1778 239.45 0.0014 0.000 85 89 -0.15035 86 90 -0.15117 87 90 -0.11320 87 92 0.10780 88 89 -0.13331 88 90 0.46609 88 92 -0.21168 88 93 -0.32050 4 Singlet-A 5.2965 234.09 0.0003 0.000 85 89 0.34972 85 90 -0.14178 86 89 0.17056 86 90 0.38906 87 89 -0.25507 87 90 0.11334 88 90 0.20749 88 93 -0.11454 5 Singlet-A 5.4245 228.56 0.0486 0.000 88 91 0.65967 88 93 -0.15578 6 Singlet-A 5.5160 224.77 0.0779 0.000 85 89 -0.10362 87 89 -0.21710 87 93 0.11511 88 92 0.54544 88 93 -0.32365 7 Singlet-A 5.6414 219.78 0.0286 0.000 85 89 0.18808 87 89 0.57499 87 90 0.19433 87 92 0.11790 88 92 0.11923 88 93 -0.17016 8 Singlet-A 5.7565 215.38 0.0296 0.000 85 89 -0.17491 86 89 0.15560 86 90 -0.15441 87 89 -0.10131 87 90 0.59869 87 93 -0.11397 88 94 0.12522 9 Singlet-A 5.8081 213.47 0.0137 0.000 87 90 -0.11889 88 94 0.53078 88 96 0.28326 88 97 -0.23428 88 99 0.12133 10 Singlet-A 5.8420 212.23 0.0168 0.000 85 89 -0.18516 85 90 -0.34501 86 89 0.50864 86 90 -0.10864 86 91 -0.11143 87 90 -0.16566 87 91 -0.12610 PT33311.900S Tue Jul 13 09:44:45 2021 GINC-CIBELES04 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7525838 RMSD=6.199e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.2402220741 -2.6245161265 -0.2112582149 0 -3.5942718822 0.2749531772 -0.1770740742 0 -4.0866789451 0.4235738222 1.0827476308 0 -4.9521147257 1.9951899539 -0.2983649181 0 0.2178066766 -2.296331458 -1.2186775167 0 -1.1290207311 -0.3545369931 -0.0796477064 0 -0.987629318 -0.4413226055 1.4727521359 0 -2.6041161732 -0.7306784205 -0.4994107391 0 -0.7546107637 1.0177852735 -0.6524839967 0 0.3272534368 0.0990597947 2.0687890504 0 1.5787990608 -0.5597620976 1.5360230161 0 -0.3233140831 -1.4203608464 -0.6999842289 0 -1.2238279137 2.1796759148 -0.0274603022 0 0.0122105459 1.1440829084 -1.8139950365 0 2.4083068876 0.1027350615 0.627868956 0 1.912087932 -1.8657696756 1.9088586051 0 -0.9304250358 3.4359236612 -0.5505027198 0 0.3074790959 2.4023503205 -2.3371768897 0 -4.1218039932 1.2292785839 -0.9789053897 0 -0.1615723123 3.5525334868 -1.7073340461 0 3.5320980282 -0.5196612101 0.0892547533 0 3.028558948 -2.5050022304 1.3815661541 0 -4.8937686351 1.4640284512 0.9544605355 0 3.8281550646 -1.8233703695 0.4685837699 0 -1.1153478553 -1.4914249261 1.7522801647 0 -1.827569793 0.0936846047 1.9172662009 0 -2.6341359627 -0.8811300582 -1.5787560469 0 -2.8908242611 -1.6624889011 -0.0104264606 0 0.2688707458 -0.0442408669 3.1527500569 0 0.3856007058 1.1764943556 1.9021973816 0 -1.8270148911 2.1109572271 0.8694682088 0 0.3977122377 0.2594022468 -2.3066706896 0 2.167127716 1.1143443752 0.3210933466 0 1.2841252781 -2.3999019951 2.6148484324 0 -1.3078495274 4.3223445076 -0.0540794312 0 0.9090635751 2.4791140029 -3.2357049 0 -3.8676715495 1.32092504 -2.0235656439 0 0.0689423609 4.5308614403 -2.1130628372 0 4.1669054049 -0.0025878918 -0.6188526008 0 3.2758016196 -3.51921831 1.6673569482 0 -5.4640291602 1.8449051435 1.7878671119 Gaussian 16 13-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/CONF11/opt- #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 CONF11 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 2101.6216513754 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 -0.0523179919 0.000000 9.298192 0.000000 9.897292 1.360773 0.000000 11.190755 2.194918 2.264162 0.000000 5.132958 4.714699 5.587758 6.781756 0.000000 6.762942 2.546215 3.271752 4.492783 2.623337 0.000000 6.810900 3.166949 3.241027 4.979015 3.483953 1.561239 0.000000 8.074856 1.447620 2.456322 3.603314 3.306337 1.579110 2.566356 0.000000 7.028447 2.973464 3.803524 4.324322 3.499934 1.533490 2.588421 2.549750 0.000000 6.062486 4.522521 4.534356 6.088551 4.069068 2.634818 1.541489 3.984601 3.069171 0.000000 4.552166 5.512904 5.768020 7.248834 3.529355 3.159873 2.569939 4.654995 3.566934 1.511374 0.000000 5.713298 3.721114 4.554245 5.766548 1.152900 1.473079 2.473987 2.391223 2.476455 3.224590 3.059149 0.000000 8.055929 3.044562 3.537283 3.742666 4.850974 2.536523 3.029201 3.255472 1.400289 3.336027 4.219445 3.771403 0.000000 6.641025 4.054826 5.070616 5.259852 3.497588 2.560514 3.783635 3.476784 1.397524 4.033279 4.071843 2.816020 2.406647 0.000000 4.020171 6.058758 6.518795 7.656050 3.736783 3.636257 3.541498 5.204779 3.532799 2.531215 1.397043 3.397759 4.235038 3.576085 0.000000 4.018341 6.265286 6.473697 8.179005 3.582939 3.935267 3.260000 5.242546 4.688992 2.529394 1.398479 3.464314 5.472561 5.150571 2.400454 0.000000 8.655686 4.150574 4.658723 4.279401 5.884186 3.824753 4.373771 4.490482 2.426665 4.424602 5.159002 4.896369 1.392055 2.781638 4.862699 6.498945 0.000000 7.356689 4.941207 5.909320 5.655604 4.830807 3.841926 4.927407 4.655174 2.425540 4.971727 5.039052 4.206117 2.780158 1.394324 4.300373 6.230605 2.406841 0.000000 10.153253 1.353499 2.213777 1.318777 5.596395 3.503411 4.315621 2.524821 3.389583 5.509986 6.482469 4.639710 3.194803 4.218378 6.818590 7.370642 3.903551 4.779074 0.000000 8.341077 4.986748 5.742944 5.230661 5.881491 4.341718 5.171673 5.076515 2.808799 5.140480 5.518988 5.076474 2.415595 2.417067 4.894748 6.836295 1.393912 1.392707 4.648823 0.000000 2.727345 7.175478 7.740961 8.857573 3.981428 4.667100 4.727382 6.167996 4.614086 3.817381 2.431075 4.037123 5.469815 4.333591 1.392978 2.783415 5.997504 4.982358 7.923508 5.783917 0.000000 2.728154 7.349789 7.700160 9.314776 3.834728 4.903582 4.516288 6.197849 5.555157 3.814507 2.430971 4.091986 6.481848 5.711899 2.784433 1.390382 7.396015 6.731674 8.405020 7.510791 2.421817 0.000000 10.989671 2.093553 1.323026 1.362024 6.707536 4.306958 4.376861 3.488981 4.462514 5.510348 6.806473 5.652074 3.865849 5.642282 7.435058 7.636630 4.675615 6.226420 2.094980 5.817275 8.699358 8.871240 0.000000 1.760100 7.740301 8.250488 9.605350 4.013123 5.199194 5.109813 6.595840 5.507332 4.302640 2.792084 4.331589 6.464748 5.345781 2.398171 2.397395 7.165389 6.174477 8.638040 7.039381 1.389675 1.391946 9.333543 0.000000 6.747788 3.603826 3.597819 5.575160 3.354365 2.156075 1.094149 2.804510 3.494161 2.170465 2.858879 2.577978 4.081204 4.575545 4.027628 3.054508 5.442037 5.823193 4.888802 6.190326 5.030778 4.282141 4.862888 5.118231 0.000000 7.865934 2.745971 2.430807 4.276392 4.441833 2.162531 1.090562 2.668881 2.934079 2.160151 3.489368 3.377147 2.915103 4.290739 4.427785 4.221916 4.250331 5.290431 3.865345 5.279859 5.695951 5.533727 3.493768 6.144998 1.745581 0.000000 8.180156 2.055019 3.300869 3.909686 3.204064 2.188606 3.495156 1.090194 2.827804 4.799498 5.249185 2.530397 3.709989 3.340655 5.591370 5.813873 4.753618 4.473203 2.650812 5.078137 6.398075 6.592919 4.125881 6.844021 3.711466 3.717927 0.000000 8.190222 2.067920 2.641355 4.208378 3.394880 2.195332 2.704296 1.090678 3.487050 4.216896 4.856444 2.669499 4.188245 4.422365 5.621764 5.176190 5.488958 5.671493 3.288705 6.125746 6.524563 6.138939 3.836392 6.737953 2.507731 2.816142 1.770895 0.000000 6.533659 5.110135 4.845057 6.582413 4.917713 3.535361 2.135149 4.697183 4.081081 1.094950 2.143707 4.133757 4.157847 5.113369 3.312675 2.750526 5.221488 6.010540 6.162017 6.061558 4.501075 4.099795 5.810353 4.799850 2.443710 2.437315 5.613821 4.754796 0.000000 6.517801 4.579905 4.608652 5.831290 4.672102 2.926746 2.165067 4.282924 2.802083 1.091798 2.138315 3.744004 2.705589 3.735044 2.620727 3.403759 3.585064 4.413742 5.349788 4.355878 4.008011 4.561765 5.371464 4.785981 3.064819 2.463905 5.046748 4.738451 1.751486 0.000000 8.575460 2.754879 2.828221 3.338186 5.288274 2.732522 2.753662 3.248478 2.159031 3.182291 4.379110 4.146626 1.083069 3.393902 4.693536 5.556580 2.139095 3.863101 3.075695 3.389949 6.020712 6.719072 3.135398 6.900767 3.776637 2.273163 3.949409 4.018059 3.775049 2.614463 0.000000 6.013122 4.524529 5.623600 5.972177 2.783500 2.769019 4.085857 3.641074 2.153910 4.378964 4.102718 2.433706 3.392881 1.083513 3.560696 4.957860 3.865018 2.145064 4.809329 3.393629 4.021414 5.307201 6.331340 4.879336 4.672240 4.777131 3.320057 4.447570 5.469376 4.307641 4.297153 0.000000 4.868920 5.843498 6.337774 7.200224 4.219414 3.630813 3.701204 5.180937 3.081190 2.733200 2.150539 3.697246 3.571414 3.033670 1.084266 3.386314 3.967902 3.490509 6.422917 3.934733 2.141697 3.868635 7.097865 3.378007 4.428654 4.421213 5.535655 5.779584 3.600553 2.382770 4.152966 3.281296 0.000000 4.867035 6.224825 6.258186 8.166660 3.980412 4.155370 3.209562 5.253888 5.149028 2.731043 2.153326 3.812018 5.851851 5.813110 3.387486 1.085383 6.998610 6.966923 7.437075 7.496852 3.868761 2.138944 7.473501 3.378007 2.706811 4.048116 5.936814 4.986587 2.620920 3.755773 5.750947 5.663831 4.288465 0.000000 9.547818 4.650186 4.920842 4.330819 6.891356 4.680369 5.012612 5.235615 3.403568 5.001626 5.890342 5.862181 2.144481 3.865386 5.663919 7.246646 1.083802 3.392374 4.282604 2.154022 6.847675 8.214510 4.695310 8.026302 6.090969 4.694452 5.582098 6.190795 5.642417 4.073225 2.452082 4.948799 4.744206 7.683105 0.000000 7.345288 5.873123 6.916048 6.573854 5.229829 4.705748 5.856275 5.489308 3.402400 5.843014 5.696727 4.811916 3.864159 2.146605 4.777249 6.808128 3.392567 1.084043 5.653748 2.152768 5.189250 7.117083 7.229159 6.383903 6.689052 6.303376 5.156645 6.480312 6.898516 5.326244 4.947132 2.460021 4.011999 7.627217 4.293593 0.000000 10.089831 2.139705 3.240738 2.146385 5.515752 3.753158 4.860494 2.851087 3.415100 5.986461 6.772865 4.672150 3.422251 3.889560 6.921127 7.682747 3.907755 4.324317 1.079026 4.337655 7.912544 8.590148 3.153093 8.678891 5.453587 4.604160 2.562911 3.729305 6.765272 5.789888 3.627406 4.404597 6.477569 7.867684 4.409091 5.062399 0.000000 9.030970 5.939692 6.659745 5.910480 6.887136 5.425588 6.220693 6.118245 3.892716 6.098809 6.442821 6.129250 3.398392 3.400431 5.709084 7.777527 2.153884 2.153529 5.454275 1.083918 6.507798 8.394947 6.591181 7.821307 7.253368 6.287197 6.073036 7.179059 6.978561 5.241600 4.283233 4.288466 4.690425 8.477340 2.485648 2.485115 5.080220 0.000000 2.862280 7.778693 8.437933 9.340790 4.606130 5.334927 5.580011 6.811102 5.026292 4.687929 3.413536 4.709430 5.845684 4.472662 2.158258 3.865873 6.149050 4.861228 8.387481 5.706084 1.082479 3.399939 9.312470 2.147677 5.978387 6.509601 6.924407 7.275782 5.424149 4.695124 6.527576 4.138138 2.475913 4.951198 6.999782 4.860071 8.263131 6.291115 0.000000 2.861579 8.061983 8.372186 10.098087 4.379039 5.698218 5.261954 6.858883 6.496944 4.684765 3.414008 4.791987 7.456304 6.672122 3.866734 2.156833 8.425274 7.740297 9.180169 8.556504 3.399035 1.082331 9.595981 2.148965 4.837494 6.257789 7.240450 6.655049 4.829440 5.518888 7.640304 6.193082 4.950908 2.473335 9.244637 8.100707 9.385047 9.454063 4.288066 0.000000 11.770863 3.133965 2.101064 2.153371 7.646725 5.207442 5.036297 4.477094 5.368246 6.055233 7.446293 6.578626 4.624586 6.591947 8.145823 8.257775 5.343489 7.115971 3.136175 6.576357 9.455515 9.550436 1.079273 10.076777 5.481185 4.038237 5.174332 4.707128 6.188531 5.888804 3.760600 7.323870 7.805107 8.014978 5.177287 8.139706 4.165325 7.283227 10.097546 10.255388 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704057 0.1294644 0.1168505 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= 1.01D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 9.15D-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= 1220 1219 1219 1219 1220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75727796036 -1413.82254580762 -0.065267847255 -1413.82245167079 0.000094136823 -1413.82282648578 -0.000374814987 -1413.82288746736 -0.000060981577 -1413.82289517621 -0.000007708849 -1413.82289683991 -0.000001663701 -1413.82289697271 -0.000000132801 -1413.82289698627 -0.000000013561 -1413.82289698737 -0.000000001095 -1413.82289698718 0.000000000185 -1413.82289698716 0.000000000018 -1413.82289698709 0.000000000069 -1413.82289699 13 1.408212377531e+03 -7.511161705026e+03 2.587557097125e+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. PT28814.900S Tue Jul 13 10:14:47 2021 GINC-CIBELES04 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.822897 RMSD=2.907e-09 Dipole=-0.5856026,0.9687024,0.286214 Quadrupole=-11.6060933,2.302455,9.3036384,10.3993494,-0.7557797,-5.1124451 PG=C01 [X(C19H17Cl1N4)] 0 5.2402220741 -2.6245161265 -0.2112582149 0 -3.5942718822 0.2749531772 -0.1770740742 0 -4.0866789451 0.4235738222 1.0827476308 0 -4.9521147257 1.9951899539 -0.2983649181 0 0.2178066766 -2.296331458 -1.2186775167 0 -1.1290207311 -0.3545369931 -0.0796477064 0 -0.987629318 -0.4413226055 1.4727521359 0 -2.6041161732 -0.7306784205 -0.4994107391 0 -0.7546107637 1.0177852735 -0.6524839967 0 0.3272534368 0.0990597947 2.0687890504 0 1.5787990608 -0.5597620976 1.5360230161 0 -0.3233140831 -1.4203608464 -0.6999842289 0 -1.2238279137 2.1796759148 -0.0274603022 0 0.0122105459 1.1440829084 -1.8139950365 0 2.4083068876 0.1027350615 0.627868956 0 1.912087932 -1.8657696756 1.9088586051 0 -0.9304250358 3.4359236612 -0.5505027198 0 0.3074790959 2.4023503205 -2.3371768897 0 -4.1218039932 1.2292785839 -0.9789053897 0 -0.1615723123 3.5525334868 -1.7073340461 0 3.5320980282 -0.5196612101 0.0892547533 0 3.028558948 -2.5050022304 1.3815661541 0 -4.8937686351 1.4640284512 0.9544605355 0 3.8281550646 -1.8233703695 0.4685837699 0 -1.1153478553 -1.4914249261 1.7522801647 0 -1.827569793 0.0936846047 1.9172662009 0 -2.6341359627 -0.8811300582 -1.5787560469 0 -2.8908242611 -1.6624889011 -0.0104264606 0 0.2688707458 -0.0442408669 3.1527500569 0 0.3856007058 1.1764943556 1.9021973816 0 -1.8270148911 2.1109572271 0.8694682088 0 0.3977122377 0.2594022468 -2.3066706896 0 2.167127716 1.1143443752 0.3210933466 0 1.2841252781 -2.3999019951 2.6148484324 0 -1.3078495274 4.3223445076 -0.0540794312 0 0.9090635751 2.4791140029 -3.2357049 0 -3.8676715495 1.32092504 -2.0235656439 0 0.0689423609 4.5308614403 -2.1130628372 0 4.1669054049 -0.0025878918 -0.6188526008 0 3.2758016196 -3.51921831 1.6673569482 0 -5.4640291602 1.8449051435 1.7878671119