Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization benomyl CONF13 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266758/Gau-4971.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266758/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #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 benomyl CONF13 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 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2082 1.3297 1.4167 1.2188 1.4029 1.3791 1.4341 1.4456 1.3347 1.0191 1.3782 1.3461 1.0116 1.3025 1.3605 1.5247 1.5244 1.0941 1.0947 1.0932 1.0886 1.3941 1.3856 1.522 1.0939 1.0951 1.3811 1.3893 1.0766 1.3867 1.0816 1.0914 1.0913 1.0901 1.3909 1.0814 1.0814 1.0907 1.087 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.6833 108.7296 123.3606 127.8738 122.0048 119.7837 117.3051 110.6849 129.5776 119.7372 118.8048 113.6809 109.1254 108.0383 110.0957 109.3629 106.2523 112.9761 107.7687 108.6885 109.7866 110.3987 107.0131 106.4605 133.1546 120.3801 112.5838 110.0979 109.2453 109.2791 109.4214 105.9979 106.9403 130.5796 122.4792 107.1835 123.4348 129.3814 118.6757 126.5994 114.7102 117.2892 121.6766 121.0336 117.0789 121.373 121.548 111.3329 111.2593 111.4629 107.4461 107.5967 107.538 121.9736 118.6647 119.3617 120.799 119.4552 119.7458 122.5757 109.7066 127.7177 111.9829 105.8623 111.9471 109.2599 108.4847 109.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.3096 179.7146 61.201 -179.8192 -60.8915 -0.2618 -179.4436 -178.2318 2.5864 0.0769 -179.7246 177.9289 -1.8726 6.3299 -172.3712 -171.2344 10.0646 98.934 -139.601 -23.959 -69.8736 51.5914 167.2335 6.1027 -175.3169 175.1739 -6.2457 -0.3082 179.3444 179.5181 -0.8292 0.1443 179.9301 -179.7016 0.0842 178.6511 -1.1037 -178.9581 1.0677 61.9339 -58.3842 -176.1292 -61.3773 178.3045 60.5596 -176.4938 63.1881 -54.5569 178.1693 -59.6244 56.3896 -59.0509 63.1554 179.1694 57.3374 179.5437 -64.4424 0.3412 -179.3461 179.6493 -0.038 179.0852 -1.1904 -0.0053 179.7192 -59.7276 60.0947 -179.8788 177.6051 -62.5726 57.4539 61.9522 -178.2255 -58.199 -179.5692 0.3218 0.0369 179.9279 0.0483 179.9629 -179.6781 0.2365 0.0063 179.9723 -179.8846 0.0815 -0.0498 179.9842 -179.9639 0.0702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1700.9798297820 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.35D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.09D-07 NBFU= 568 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00271 0.00426 0.00442 0.00473 0.00700 0.01470 0.01553 0.01975 0.02086 0.02125 0.02167 0.02218 0.02220 0.02233 0.02239 0.02254 0.02283 0.02303 0.02392 0.02472 0.02620 0.03303 0.03525 0.03603 0.03835 0.04328 0.04867 0.04881 0.05439 0.05532 0.05591 0.05968 0.08466 0.08565 0.09798 0.10274 0.10735 0.11960 0.12267 0.12331 0.12907 0.13816 0.15873 0.15949 0.15986 0.15999 0.16000 0.16001 0.16004 0.16008 0.16048 0.16101 0.16253 0.21887 0.21961 0.22013 0.22212 0.22569 0.22666 0.23587 0.24269 0.24594 0.24940 0.24993 0.24993 0.25049 0.25637 0.28756 0.29937 0.30143 0.31036 0.34201 0.34246 0.34303 0.34361 0.34461 0.34574 0.34658 0.34721 0.34778 0.34851 0.34952 0.35125 0.35809 0.35831 0.35857 0.36183 0.36953 0.38437 0.40110 0.40437 0.43543 0.44000 0.44491 0.45646 0.46293 0.46893 0.47341 0.48021 0.48182 0.49195 0.51950 0.53992 0.58020 0.59191 0.61121 0.94340 0.96452 1.00819 1.02610 -1.33141097e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29975 2.54746 2.71477 2.32294 2.67449 2.63318 2.73979 2.76011 2.53806 1.93110 2.62608 2.56728 1.91833 2.47900 2.58603 2.89778 2.89484 2.07024 2.07288 2.06664 2.06185 2.65108 2.62900 2.89326 2.07033 2.07380 2.62193 2.63923 2.03724 2.63544 2.04664 2.06875 2.06846 2.06630 2.64343 2.04747 2.04742 2.06290 2.05642 2.06290 2.01858 1.89382 2.15519 2.23385 2.10636 2.11393 2.04676 1.93158 2.27284 2.07875 2.06804 1.98321 1.89353 1.88754 1.92100 1.91372 1.86054 1.97124 1.86739 1.88709 1.92658 1.92357 1.88504 1.86198 2.31526 2.10593 1.96740 1.90992 1.90620 1.91014 1.91338 1.85331 1.86684 2.28309 2.13326 1.87056 2.15625 2.25637 2.07742 2.20142 2.00425 2.04610 2.10654 2.13054 2.04407 2.11466 2.12446 1.94017 1.93670 1.94516 1.87709 1.88100 1.88085 2.12663 2.07264 2.08392 2.11039 2.08358 2.08921 2.13132 1.91892 2.23294 1.93200 1.83847 1.93204 1.92935 1.90240 1.92928 0.00117 -3.14048 1.05518 3.14104 -1.05635 -0.00376 -3.13904 -3.11956 0.02835 0.00288 -3.13539 3.11718 -0.02109 0.06803 -3.06008 -3.04253 0.11255 1.45557 -2.70424 -0.67773 -1.48871 0.63467 2.66117 0.10707 -3.04913 3.05872 -0.09748 -0.00147 3.13754 3.13569 -0.00849 -0.00088 3.13714 -3.13859 -0.00058 3.13490 -0.00259 -3.13813 0.00339 1.08385 -1.00579 -3.08661 -1.05879 3.13475 1.05394 -3.07037 1.12317 -0.95764 -3.13331 -1.00343 1.01853 -1.00585 1.12402 -3.13720 1.03550 -3.11781 -1.09585 0.00317 -3.13611 3.13936 0.00008 3.13437 -0.01071 -0.00018 3.13791 -1.04260 1.04557 -3.14138 3.11083 -1.08418 1.01206 1.08470 -3.11031 -1.01408 -3.13896 0.00225 -0.00030 3.14091 0.00053 3.14080 -3.13752 0.00276 0.00063 -3.14105 -3.14058 0.00093 -0.00077 3.14091 -3.14104 0.00064 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00006 0.00001 0.00006 0.00008 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 2.29975 2.54746 2.71476 2.32295 2.67449 2.63317 2.73981 2.76011 2.53806 1.93110 2.62608 2.56728 1.91833 2.47900 2.58603 2.89778 2.89484 2.07024 2.07288 2.06664 2.06185 2.65108 2.62900 2.89326 2.07033 2.07380 2.62193 2.63923 2.03724 2.63544 2.04664 2.06875 2.06846 2.06630 2.64343 2.04747 2.04742 2.06290 2.05642 2.06291 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04676 1.93158 2.27286 2.07875 2.06803 1.98320 1.89352 1.88754 1.92100 1.91373 1.86054 1.97124 1.86739 1.88708 1.92658 1.92356 1.88505 1.86198 2.31526 2.10593 1.96740 1.90992 1.90620 1.91014 1.91338 1.85331 1.86684 2.28309 2.13325 1.87056 2.15625 2.25637 2.07741 2.20144 2.00424 2.04610 2.10654 2.13054 2.04407 2.11465 2.12446 1.94017 1.93670 1.94516 1.87710 1.88100 1.88085 2.12663 2.07263 2.08392 2.11039 2.08358 2.08921 2.13132 1.91891 2.23295 1.93201 1.83846 1.93204 1.92936 1.90240 1.92928 0.00117 -3.14048 1.05512 3.14098 -1.05641 -0.00375 -3.13910 -3.11981 0.02803 0.00286 -3.13538 3.11744 -0.02081 0.06814 -3.05997 -3.04273 0.11234 1.45559 -2.70422 -0.67771 -1.48868 0.63471 2.66122 0.10711 -3.04908 3.05873 -0.09746 -0.00148 3.13758 3.13575 -0.00838 -0.00086 3.13713 -3.13864 -0.00065 3.13495 -0.00252 -3.13816 0.00337 1.08382 -1.00583 -3.08666 -1.05882 3.13472 1.05389 -3.07040 1.12314 -0.95769 -3.13331 -1.00343 1.01853 -1.00586 1.12402 -3.13721 1.03550 -3.11781 -1.09585 0.00317 -3.13616 3.13942 0.00010 3.13443 -0.01064 -0.00021 3.13791 -1.04262 1.04555 -3.14140 3.11082 -1.08420 1.01204 1.08469 -3.11033 -1.01410 -3.13902 0.00220 -0.00029 3.14092 0.00054 3.14081 -3.13752 0.00275 0.00061 -3.14106 -3.14060 0.00092 -0.00077 3.14090 -3.14103 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000481 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.300077e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.531 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0947 1.0946 1.0934 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6561 108.5077 123.4832 127.99 120.6854 121.1195 117.2704 110.6713 130.2244 119.1038 118.4897 113.6295 108.491 108.1482 110.0653 109.6481 106.6011 112.9438 106.9937 108.1224 110.3846 110.2125 108.0046 106.6837 132.6547 120.6607 112.7235 109.4306 109.2172 109.443 109.6283 106.1869 106.962 130.8113 122.2266 107.1749 123.5443 129.2804 119.0274 126.1322 114.8353 117.233 120.6956 122.071 117.1164 121.161 121.7226 111.1634 110.965 111.4497 107.5496 107.7733 107.7646 121.847 118.7533 119.3997 120.9163 119.3806 119.7031 122.1159 109.9459 127.9383 110.6956 105.3363 110.6977 110.5439 108.9998 110.5398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.067 -179.9365 60.4573 179.9682 -60.5247 -0.2155 -179.8536 -178.7378 1.6241 0.1652 -179.6446 178.6014 -1.2084 3.8976 -175.3295 -174.3243 6.4485 83.3982 -154.9413 -38.8313 -85.2967 36.3638 152.4738 6.1347 -174.702 175.2515 -5.5852 -0.0841 179.7676 179.6616 -0.4867 -0.0505 179.7447 -179.8282 -0.033 179.6168 -0.1485 -179.8017 0.1945 62.1002 -57.6276 -176.8495 -60.6641 179.6081 60.3862 -175.9191 64.3531 -54.8688 -179.5254 -57.4925 58.3572 -57.6311 64.4018 -179.7485 59.3299 -178.6372 -62.7875 0.1815 -179.6859 179.872 0.0047 179.5864 -0.6139 -0.0106 179.7891 -59.7364 59.9069 -179.9876 178.2377 -62.119 57.9865 62.149 -178.2077 -58.1023 -179.8493 0.1287 -0.017 179.9611 0.0301 179.9546 -179.7666 0.1579 0.036 -179.9689 -179.9419 0.0533 -0.0441 179.9607 -179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363727816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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6.275477 4.157451 6.452773 3.721733 5.889732 8.267762 7.691743 2.771783 8.726267 2.373591 4.585781 5.254904 2.443155 1.394617 9.572993 1.398842 0.000000 5.573120 1.348059 1.229246 3.614806 4.006462 2.828753 1.368469 5.817958 5.223384 4.561681 5.277398 4.184174 2.303527 4.377161 5.946349 5.337375 6.407018 6.792312 6.545756 0.000000 7.682363 1.436595 2.635817 5.916328 5.775016 5.094274 3.549894 7.133250 6.676184 6.918884 6.236966 6.478539 4.653111 6.468910 8.302052 7.528018 7.209205 9.135412 8.806211 2.357552 0.000000 2.958172 6.281324 7.091591 4.205012 2.742825 6.118154 4.901168 1.095524 2.148765 5.162625 2.167579 6.254788 4.968037 3.016716 5.505029 7.453537 2.782636 6.821960 7.680497 6.090671 7.636095 0.000000 4.178489 6.699205 7.956336 5.459559 3.415847 7.362937 5.728746 1.096921 2.145345 6.574238 2.163311 7.654585 6.085470 4.155409 6.969872 8.925735 2.789968 8.335807 9.209461 6.821180 7.995003 1.757862 0.000000 3.799642 5.058982 6.423823 4.402798 2.064708 6.112333 4.204581 2.171566 1.093620 5.710461 2.805818 6.624584 4.766026 3.270453 6.394824 7.977364 4.235158 7.776669 8.468632 5.241844 6.376845 3.062071 2.510396 0.000000 2.546077 6.204326 7.095422 4.003125 2.077298 6.087558 4.766850 2.167490 1.091082 5.043722 3.501472 6.221430 4.854905 2.592380 5.370691 7.464039 4.713511 6.756693 7.674635 6.035173 7.611751 2.484832 2.445072 1.767514 0.000000 4.262179 4.196586 5.372288 4.128549 2.722754 5.320925 3.509926 2.159528 2.790344 5.366985 1.095573 5.987322 4.129730 3.531492 6.249249 7.293624 2.158952 7.498248 7.952585 4.313008 5.408448 2.523999 3.065893 3.114339 3.798367 0.000000 5.182825 4.823709 6.488733 5.407223 3.409550 6.725151 4.612040 2.158155 2.794402 6.739376 1.097407 7.443608 5.434057 4.546952 7.571160 8.797301 2.162686 8.897119 9.439199 5.314229 5.928725 3.068152 2.505647 2.588597 3.774168 1.753542 0.000000 3.156882 3.319172 4.173579 2.456622 1.021894 3.791529 1.864232 3.040864 2.172643 3.871328 3.121309 4.493620 2.433788 2.026295 4.911945 5.879864 4.562372 6.189465 6.596155 3.068702 4.753875 3.419348 3.997285 2.390422 2.978197 2.540612 3.293580 0.000000 2.304152 7.508949 6.860293 2.902748 4.302760 4.394717 5.286410 5.659266 5.106605 2.151489 6.575433 3.407689 4.196865 2.972361 1.078060 3.930358 7.448309 2.170637 3.427266 6.489030 8.813151 4.991893 6.400600 6.036917 4.781439 6.151202 7.338186 4.933400 0.000000 6.248896 6.824311 4.856119 4.414454 6.726854 2.858852 5.270984 8.735800 8.134879 3.425700 8.858406 2.157110 4.145781 5.811461 3.935316 1.083036 9.747272 3.420144 2.169402 5.478949 7.490649 8.325360 9.778106 8.740836 8.371263 7.918363 9.440093 6.533682 5.013327 0.000000 6.048946 7.021097 8.411897 6.805058 5.080612 8.285321 6.565484 2.815170 4.249941 7.912554 2.180089 8.754535 7.105405 5.827607 8.459485 9.993756 1.094735 9.728703 10.422288 7.346541 8.070858 3.136179 2.609262 4.463463 4.896388 3.076752 2.528107 5.280960 8.060172 10.711591 0.000000 5.271243 6.598498 7.573320 5.828487 4.639271 7.179344 5.833706 2.813412 4.242649 6.768567 2.177486 7.541543 6.153248 5.064503 7.287130 8.685225 1.094582 8.454728 9.083602 6.648438 7.690007 2.600113 3.153026 4.785085 4.910691 2.521203 3.078193 4.838751 6.984588 9.383823 1.766123 0.000000 6.367085 5.991165 7.343091 6.520688 5.122153 7.579323 5.849782 3.503132 4.740966 7.638730 2.182680 8.226804 6.507382 5.875667 8.395085 9.445225 1.093437 9.584319 10.056908 6.376093 6.875152 3.789616 3.792721 4.918057 5.625220 2.501595 2.506053 5.013261 8.215383 10.021587 1.767721 1.767499 0.000000 4.778916 9.064821 7.853820 4.682611 6.597056 5.193831 6.899420 8.062288 7.548789 3.362683 8.839321 3.829350 5.620437 5.263911 2.140162 3.404307 9.610578 1.083477 2.149118 7.850398 10.199484 7.334000 8.840416 8.447664 7.261427 8.280007 9.637058 7.051759 2.490499 4.308258 10.301613 9.031574 10.282561 0.000000 6.286075 8.802247 7.087752 5.239083 7.535556 4.644188 6.901467 9.322428 8.765429 3.855078 9.777378 3.360737 5.609650 6.329805 3.415997 2.145094 10.580104 2.152341 1.083448 7.469757 9.673046 8.702299 10.254915 9.547711 8.721924 8.995093 10.505646 7.672802 4.314119 2.495738 11.434347 10.049875 11.048537 2.467577 0.000000 8.071301 2.089001 2.631245 6.188789 6.248927 5.151854 3.913274 7.862609 7.234006 7.085233 7.100955 6.525840 4.883279 6.858138 8.467141 7.480766 8.165485 9.213758 8.790929 2.661729 1.091640 8.355882 8.732808 6.912560 8.089736 6.271467 6.789605 5.243191 9.042308 7.354141 9.018664 8.628022 7.895442 10.284677 9.607424 0.000000 8.187135 2.018651 3.694643 6.623359 6.120287 6.046524 4.242335 7.211790 6.818328 7.733706 6.219273 7.414890 5.454250 6.985682 9.097345 8.522733 7.141641 10.013540 9.768237 3.233525 1.088210 7.835962 7.970098 6.376465 7.790399 5.526056 5.741049 5.111625 9.523048 8.535837 7.912722 7.753277 6.733525 11.062161 10.665972 1.791544 0.000000 8.039605 2.089028 2.631343 6.186562 6.270978 5.150869 3.914245 7.513682 7.221477 7.080776 6.513758 6.522612 4.882923 6.848643 8.461968 7.477809 7.314571 9.208912 8.786965 2.662238 1.091641 7.912420 8.418222 7.040024 8.185236 5.607967 6.323539 5.271928 9.035899 7.352404 8.242534 7.699888 6.881960 10.279291 9.603572 1.777440 1.791501 0.000000 5.465370 3.911949 1.987465 3.169423 4.921317 1.015138 2.685917 6.996293 6.367270 3.241289 6.799705 2.187163 2.053710 4.535142 4.524542 2.964821 7.821403 4.921870 4.307355 2.575734 4.595496 6.892955 8.072410 6.731792 6.901843 5.787411 7.163619 4.362964 5.392300 2.924176 8.815500 7.726040 7.944594 6.002915 5.100381 4.551793 5.623285 4.551283 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317240 0.2313138 0.1487128 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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 -8.99296079e-02 7.00744273e-01 2.13294186e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 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 1 -0.006381016 -0.014884338 -0.002081552 0.012786467 -0.005617365 0.002661849 -0.008864711 0.014603570 -0.003206800 -0.000055877 -0.003795651 0.000407772 0.004984574 0.003090901 0.002824160 -0.002906733 0.010832248 -0.001495674 0.007268829 -0.003884430 0.001653890 0.000469021 -0.002309624 -0.001448596 0.002777700 -0.006247957 0.003955840 -0.003614021 -0.003294382 -0.000265938 0.000242431 0.002493721 0.000652142 -0.004520931 0.002308844 -0.001141422 0.003593581 0.001157693 0.000587418 0.002117404 0.003109645 0.001164924 0.000154754 -0.006120882 0.000617939 -0.001605906 0.005316538 -0.000759567 0.002175741 0.000293411 -0.002335099 -0.003907175 -0.003781676 -0.000317430 -0.005322912 0.001650807 -0.001079525 -0.003675771 -0.007542833 0.000652736 0.007210152 0.010766961 -0.000063222 -0.001226824 0.000215335 -0.001064914 0.000977117 -0.001339216 0.000396359 0.001096098 0.000772487 0.001105459 -0.001988421 -0.000345185 -0.000410529 -0.001089886 0.000731534 -0.000073132 0.000690151 0.000154074 0.001618146 -0.000229618 0.002466381 -0.000548897 0.001992970 -0.000440213 0.000337410 0.000210426 0.001227875 -0.000072913 0.001230954 -0.001916836 0.000461855 -0.001435713 -0.000423983 -0.001792977 0.001374499 0.001831230 -0.000386804 -0.001123889 -0.001136027 -0.000101139 -0.001477045 0.000414721 -0.000320027 -0.002405318 -0.000592948 0.001010910 0.001367689 -0.001204334 0.000387330 -0.001983274 -0.000887697 -0.001482319 0.001094478 0.002327596 -0.000047662 0.014884338 0.003743981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399115290226 -989.399116038592 -0.000000748366 -989.399116032869 0.000000005723 -989.399116049504 -0.000000016635 -989.399116049662 -0.000000000158 -989.399116049796 -0.000000000133 -989.399116049801 -0.000000000005 -989.399116050 7 9.853593617348e+02 -5.683127688646e+03 2.020573584334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT39238.800S Wed Mar 16 01:48:11 2022 Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.344394 -0.068389 -0.323915 -0.223576 -0.208508 -0.277456 -0.608838 -0.020973 -0.311202 1.089550 -0.154331 0.371346 0.427135 -0.003484 -0.571021 -0.689032 -0.571276 -0.445573 -0.190798 0.120343 -0.097905 0.154007 0.134526 0.152636 0.181586 0.159197 0.135885 0.394187 0.166981 0.118518 0.131132 0.135111 0.137370 0.130170 0.129229 0.155408 0.155080 0.155619 0.375655 -0.00000 -19.16883 -19.11178 -19.10165 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18574 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02254 -0.95021 -0.93443 -0.92425 -0.86640 -0.79923 -0.77124 -0.76751 -0.74078 -0.73082 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0.25074 0.25420 0.25689 0.25847 0.26232 0.26482 0.26570 0.26769 0.27712 0.27986 0.28390 0.28818 0.29137 0.29252 0.29838 0.30093 0.30476 0.30926 0.31286 0.31347 0.31904 0.32262 0.32678 0.32935 0.33299 0.33991 0.34208 0.34721 0.35138 0.35676 0.35830 0.36332 0.37396 0.38570 0.39742 0.39985 0.40373 0.41131 0.41934 0.42608 0.42713 0.43464 0.44039 0.44535 0.44927 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51498 0.51818 0.51878 0.52929 0.53162 0.53648 0.53724 0.54572 0.55538 0.56334 0.56839 0.57234 0.57296 0.57765 0.58666 0.59112 0.60082 0.60460 0.60954 0.61511 0.63187 0.63285 0.64150 0.64194 0.64808 0.65437 0.65988 0.66431 0.66745 0.67907 0.68649 0.69075 0.69656 0.69961 0.70277 0.70838 0.71081 0.71777 0.72478 0.72790 0.73682 0.73990 0.74695 0.75127 0.75274 0.76267 0.76729 0.77255 0.77616 0.79201 0.79598 0.81403 0.82486 0.83253 0.84218 0.85644 0.85861 0.86655 0.88393 0.88980 0.89949 0.90384 0.91926 0.91994 0.92775 0.93399 0.95103 0.95622 0.96816 0.97638 0.98533 0.99024 0.99831 0.99970 1.00719 1.01509 1.01589 1.02517 1.03454 1.05295 1.06067 1.06885 1.07484 1.07819 1.08426 1.09095 1.10634 1.11694 1.12398 1.12417 1.13872 1.14539 1.15401 1.16227 1.16748 1.17498 1.18370 1.20688 1.21798 1.23087 1.25512 1.25745 1.27994 1.28632 1.29429 1.30528 1.31474 1.33349 1.34885 1.36758 1.37086 1.37575 1.38704 1.40242 1.41699 1.42624 1.43414 1.45105 1.46562 1.46685 1.49280 1.50475 1.50799 1.52053 1.52988 1.53693 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58521 1.58764 1.60445 1.61312 1.62288 1.62638 1.63570 1.64919 1.65369 1.66187 1.67043 1.67907 1.68300 1.69305 1.70177 1.70560 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78350 1.79751 1.80603 1.81767 1.83218 1.84280 1.86127 1.86831 1.87097 1.87444 1.88567 1.89175 1.89394 1.89760 1.91487 1.91729 1.93526 1.94512 1.95113 1.97888 1.98541 2.00578 2.01302 2.02618 2.03892 2.05408 2.06853 2.08827 2.09985 2.10496 2.10801 2.12258 2.12693 2.14997 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26922 2.27644 2.30941 2.31831 2.32658 2.33946 2.36059 2.38765 2.39391 2.40457 2.41847 2.42247 2.43218 2.44175 2.46084 2.46906 2.48272 2.49358 2.51474 2.52071 2.52838 2.53238 2.53712 2.54278 2.54466 2.56065 2.58067 2.59044 2.60666 2.61108 2.62179 2.63185 2.63885 2.65777 2.67047 2.67490 2.69190 2.70323 2.71290 2.71754 2.72175 2.72694 2.73410 2.74141 2.75938 2.76297 2.77425 2.78736 2.79277 2.80812 2.81103 2.81455 2.82076 2.82685 2.84505 2.85406 2.85813 2.86516 2.87383 2.88516 2.89167 2.90995 2.91684 2.92753 2.93435 2.95083 2.95729 2.98443 2.99877 3.00368 3.00638 3.03453 3.04289 3.04811 3.06278 3.07167 3.11622 3.14163 3.20248 3.21804 3.24779 3.26064 3.31237 3.32132 3.35802 3.36133 3.36871 3.40502 3.41854 3.43973 3.46516 3.49455 3.52716 3.54630 3.56758 3.61411 3.63638 3.64375 3.67161 3.71363 3.75419 3.76981 3.78531 3.81160 3.82329 3.82430 3.84655 3.85962 3.87429 3.89361 3.89527 3.92341 3.94419 3.96476 3.97033 4.03014 4.04073 4.06413 4.09627 4.12093 4.12896 4.21360 4.21814 4.34872 4.46833 4.70386 4.78091 4.83628 4.89451 4.95114 4.98187 5.04535 5.08885 5.09312 5.17478 5.27523 5.33740 5.34760 5.44520 5.71354 5.83295 5.89759 23.61636 23.82336 23.85728 23.87474 23.88668 23.90730 23.91205 23.92899 23.94564 23.96223 23.97653 24.05756 24.09271 24.18107 35.52120 35.64041 35.69784 35.72886 49.92571 50.01186 50.06037 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335056 -0.082805 -0.320855 -0.194571 -0.237669 -0.289291 -0.587642 -0.043242 -0.268155 1.075747 -0.152013 0.381049 0.360832 -0.023668 -0.546711 -0.673839 -0.580989 -0.442746 -0.187440 0.108295 -0.083853 0.160301 0.133516 0.152102 0.178481 0.155546 0.134049 0.402792 0.170904 0.120636 0.132241 0.135665 0.137779 0.132364 0.131160 0.156518 0.156240 0.157074 0.377253 -0.00000 -1.06855014e-03 6.40941273e-01 1.41449743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0027 1.6291 0.3595 1.6683 -107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816 12.1937 -5.5657 -6.6280 -0.7625 4.1798 -0.1816 25.6182 65.0514 -10.3147 -33.2159 12.1716 6.1495 -16.2681 11.5675 -4.1091 -2.8115 -5402.0101 -3557.9110 -599.9802 -65.9795 138.5705 -219.3060 -28.9078 3.1132 18.5000 -1379.6678 -1105.6669 -707.1337 41.7781 26.1805 4.0981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.399116 6.717E-9 2.481E-6 8.6948493,-4.0023402,-4.692509,-1.5334955,3.5448394,-0.2366511 C01 [X(C14H18N4O3)] 0.0888009 0.6473725 -0.0619523 -0.000003174 0.000000297 0.000003006 0.000002353 0.000005228 -0.000000419 -0.000001779 0.000006273 -0.000000092 0.000002038 -0.000003200 -0.000009039 0.000002981 0.000002526 0.000004574 -0.000002690 0.000000178 -0.000005679 0.000002015 -0.000006606 -0.000002395 0.000000163 -0.000002481 -0.000001677 0.000000496 0.000000256 0.000002999 -0.000003989 -0.000000764 0.000003653 0.000000685 0.000001974 0.000000454 -0.000002567 0.000000178 0.000003281 0.000003439 0.000006725 0.000007114 -0.000000699 -0.000003936 -0.000001738 0.000002724 -0.000000317 -0.000002727 0.000001810 0.000000994 -0.000001435 0.000000236 -0.000000858 0.000000045 -0.000001548 0.000001580 -0.000001016 -0.000000250 -0.000001694 -0.000000498 0.000002163 -0.000000827 -0.000000832 -0.000003213 -0.000011056 0.000000840 -0.000000940 0.000000088 -0.000000093 0.000000243 0.000000074 0.000001267 -0.000000679 0.000001093 0.000000026 -0.000001540 0.000000926 -0.000002189 -0.000000768 -0.000000616 0.000000564 0.000000463 -0.000000622 0.000000606 0.000000570 0.000001008 0.000000040 0.000000724 -0.000000076 0.000000769 0.000000529 0.000000312 -0.000000595 0.000000069 -0.000000588 0.000001115 -0.000000535 -0.000000602 0.000000463 0.000000046 0.000000136 0.000000756 0.000000222 -0.000000088 -0.000000240 0.000000113 0.000000338 -0.000000552 -0.000000558 0.000002105 -0.000000355 -0.000000039 -0.000000168 0.000000022 0.000000221 0.000001677 -0.000001223 0.000000667 0.000000533 0.000001202 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization benomyl CONF13 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF13 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 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CONF13/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.531 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0947 1.0946 1.0934 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6561 108.5077 123.4832 127.99 120.6854 121.1195 117.2704 110.6713 130.2244 119.1038 118.4897 113.6295 108.491 108.1482 110.0653 109.6481 106.6011 112.9438 106.9937 108.1224 110.3846 110.2125 108.0046 106.6837 132.6547 120.6607 112.7235 109.4306 109.2172 109.443 109.6283 106.1869 106.962 130.8113 122.2266 107.1749 123.5443 129.2804 119.0274 126.1322 114.8353 117.233 120.6956 122.071 117.1164 121.161 121.7226 111.1634 110.965 111.4497 107.5496 107.7733 107.7646 121.847 118.7533 119.3997 120.9163 119.3806 119.7031 122.1159 109.9459 127.9383 110.6956 105.3363 110.6977 110.5439 108.9998 110.5398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.067 -179.9365 60.4573 179.9682 -60.5247 -0.2155 -179.8536 -178.7378 1.6241 0.1652 -179.6446 178.6014 -1.2084 3.8976 -175.3295 -174.3243 6.4485 83.3982 -154.9413 -38.8313 -85.2967 36.3638 152.4738 6.1347 -174.702 175.2515 -5.5852 -0.0841 179.7676 179.6616 -0.4867 -0.0505 179.7447 -179.8282 -0.033 179.6168 -0.1485 -179.8017 0.1945 62.1002 -57.6276 -176.8495 -60.6641 179.6081 60.3862 -175.9191 64.3531 -54.8688 -179.5254 -57.4925 58.3572 -57.6311 64.4018 -179.7485 59.3299 -178.6372 -62.7875 0.1815 -179.6859 179.872 0.0047 179.5864 -0.6139 -0.0106 179.7891 -59.7364 59.9069 -179.9876 178.2377 -62.119 57.9865 62.149 -178.2077 -58.1023 -179.8493 0.1287 -0.017 179.9611 0.0301 179.9546 -179.7666 0.1579 0.036 -179.9689 -179.9419 0.0533 -0.0441 179.9607 -179.9682 0.0367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00229 0.00259 0.00284 0.00314 0.00361 0.00447 0.00502 0.01081 0.01227 0.01335 0.01578 0.01646 0.01708 0.01827 0.01931 0.02027 0.02408 0.02729 0.02965 0.02981 0.03382 0.03423 0.03759 0.03867 0.03896 0.03988 0.04348 0.04562 0.04597 0.04815 0.04921 0.05610 0.07089 0.07385 0.08334 0.08337 0.08462 0.09596 0.09951 0.10877 0.10989 0.11953 0.12012 0.12043 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17332 0.18650 0.18678 0.18756 0.19329 0.19347 0.19631 0.21751 0.22083 0.22347 0.23362 0.23427 0.23892 0.24650 0.25082 0.27064 0.27564 0.28250 0.29017 0.31061 0.31132 0.32085 0.32418 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33502 0.33504 0.33757 0.34071 0.34497 0.35508 0.35648 0.35881 0.35933 0.36192 0.36803 0.37519 0.39344 0.39482 0.40432 0.41043 0.41957 0.44921 0.46060 0.46502 0.48349 0.50394 0.50777 0.51231 0.54441 0.75506 0.81136 0.83606 0.90011 Angle between quadratic step and forces= 70.36 degrees. 1 2 0.00013931 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29975 2.54746 2.71477 2.32294 2.67449 2.63318 2.73979 2.76011 2.53806 1.93110 2.62608 2.56728 1.91833 2.47900 2.58603 2.89778 2.89484 2.07024 2.07288 2.06664 2.06185 2.65108 2.62900 2.89326 2.07033 2.07380 2.62193 2.63923 2.03724 2.63544 2.04664 2.06875 2.06846 2.06630 2.64343 2.04747 2.04742 2.06290 2.05642 2.06290 2.01858 1.89382 2.15519 2.23385 2.10636 2.11393 2.04676 1.93158 2.27284 2.07875 2.06804 1.98321 1.89353 1.88754 1.92100 1.91372 1.86054 1.97124 1.86739 1.88709 1.92658 1.92357 1.88504 1.86198 2.31526 2.10593 1.96740 1.90992 1.90620 1.91014 1.91338 1.85331 1.86684 2.28309 2.13326 1.87056 2.15625 2.25637 2.07742 2.20142 2.00425 2.04610 2.10654 2.13054 2.04407 2.11466 2.12446 1.94017 1.93670 1.94516 1.87709 1.88100 1.88085 2.12663 2.07264 2.08392 2.11039 2.08358 2.08921 2.13132 1.91892 2.23294 1.93200 1.83847 1.93204 1.92935 1.90240 1.92928 0.00117 -3.14048 1.05518 3.14104 -1.05635 -0.00376 -3.13904 -3.11956 0.02835 0.00288 -3.13539 3.11718 -0.02109 0.06803 -3.06008 -3.04253 0.11255 1.45557 -2.70424 -0.67773 -1.48871 0.63467 2.66117 0.10707 -3.04913 3.05872 -0.09748 -0.00147 3.13754 3.13569 -0.00849 -0.00088 3.13714 -3.13859 -0.00058 3.13490 -0.00259 -3.13813 0.00339 1.08385 -1.00579 -3.08661 -1.05879 3.13475 1.05394 -3.07037 1.12317 -0.95764 -3.13331 -1.00343 1.01853 -1.00585 1.12402 -3.13720 1.03550 -3.11781 -1.09585 0.00317 -3.13611 3.13936 0.00008 3.13437 -0.01071 -0.00018 3.13791 -1.04260 1.04557 -3.14138 3.11083 -1.08418 1.01206 1.08470 -3.11031 -1.01408 -3.13896 0.00225 -0.00030 3.14091 0.00053 3.14080 -3.13752 0.00276 0.00063 -3.14105 -3.14058 0.00093 -0.00077 3.14091 -3.14104 0.00064 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00016 -0.00015 -0.00016 0.00002 -0.00010 -0.00038 -0.00049 -0.00004 0.00002 0.00038 0.00044 0.00010 0.00012 -0.00038 -0.00036 0.00013 0.00014 0.00016 0.00018 0.00019 0.00021 0.00011 0.00009 0.00006 0.00004 -0.00003 0.00007 0.00015 0.00024 0.00004 -0.00002 -0.00011 -0.00017 0.00009 0.00016 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00008 0.00010 0.00002 0.00010 0.00013 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00009 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00011 0.00009 0.00006 0.00004 -0.00003 0.00007 0.00015 0.00024 0.00004 -0.00002 -0.00011 -0.00017 0.00009 0.00016 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00008 0.00010 0.00002 0.00010 0.00013 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00009 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 2.29975 2.54746 2.71474 2.32294 2.67449 2.63319 2.73979 2.76011 2.53807 1.93110 2.62609 2.56728 1.91833 2.47900 2.58604 2.89778 2.89484 2.07024 2.07288 2.06664 2.06184 2.65108 2.62900 2.89326 2.07033 2.07380 2.62192 2.63924 2.03724 2.63545 2.04664 2.06875 2.06846 2.06630 2.64342 2.04747 2.04742 2.06290 2.05642 2.06291 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.89352 1.88754 1.92100 1.91372 1.86055 1.97123 1.86740 1.88708 1.92658 1.92356 1.88506 1.86198 2.31526 2.10593 1.96739 1.90992 1.90620 1.91014 1.91338 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20143 2.00425 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.94016 1.93670 1.94516 1.87710 1.88100 1.88085 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.93202 1.83847 1.93205 1.92935 1.90238 1.92927 0.00117 -3.14046 1.05502 3.14089 -1.05651 -0.00374 -3.13913 -3.11994 0.02785 0.00285 -3.13537 3.11757 -0.02066 0.06813 -3.05996 -3.04291 0.11219 1.45570 -2.70410 -0.67757 -1.48853 0.63486 2.66138 0.10718 -3.04903 3.05878 -0.09744 -0.00149 3.13761 3.13583 -0.00826 -0.00084 3.13712 -3.13870 -0.00074 3.13500 -0.00243 -3.13816 0.00338 1.08382 -1.00583 -3.08667 -1.05881 3.13472 1.05388 -3.07040 1.12314 -0.95771 -3.13328 -1.00341 1.01856 -1.00583 1.12404 -3.13718 1.03554 -3.11778 -1.09581 0.00317 -3.13619 3.13946 0.00010 3.13447 -0.01058 -0.00022 3.13791 -1.04262 1.04555 -3.14140 3.11082 -1.08419 1.01204 1.08468 -3.11034 -1.01410 -3.13906 0.00216 -0.00028 3.14093 0.00055 3.14082 -3.13753 0.00274 0.00061 -3.14106 -3.14061 0.00091 -0.00077 3.14090 -3.14103 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000582 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.190569e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0955 1.0969 1.0936 1.0911 1.4029 1.3912 1.531 1.0956 1.0974 1.3875 1.3966 1.0781 1.3946 1.083 1.0947 1.0946 1.0934 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6561 108.5077 123.4832 127.99 120.6854 121.1195 117.2704 110.6713 130.2244 119.1038 118.4897 113.6295 108.491 108.1482 110.0653 109.6481 106.6011 112.9438 106.9937 108.1224 110.3846 110.2125 108.0046 106.6837 132.6547 120.6607 112.7235 109.4306 109.2172 109.443 109.6283 106.1869 106.962 130.8113 122.2266 107.1749 123.5443 129.2804 119.0274 126.1322 114.8353 117.233 120.6956 122.071 117.1164 121.161 121.7226 111.1634 110.965 111.4497 107.5496 107.7733 107.7646 121.847 118.7533 119.3997 120.9163 119.3806 119.7031 122.1159 109.9459 127.9383 110.6956 105.3363 110.6977 110.5439 108.9998 110.5398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.067 -179.9365 60.4573 179.9682 -60.5247 -0.2155 -179.8536 -178.7378 1.6241 0.1652 -179.6446 178.6014 -1.2084 3.8976 -175.3295 -174.3243 6.4485 83.3982 -154.9413 -38.8313 -85.2967 36.3638 152.4738 6.1347 -174.702 175.2515 -5.5852 -0.0841 179.7676 179.6616 -0.4867 -0.0505 179.7447 -179.8282 -0.033 179.6168 -0.1485 -179.8017 0.1945 62.1002 -57.6276 -176.8495 -60.6641 179.6081 60.3862 -175.9191 64.3531 -54.8688 -179.5254 -57.4925 58.3572 -57.6311 64.4018 -179.7485 59.3299 -178.6372 -62.7875 0.1815 -179.6859 179.872 0.0047 179.5864 -0.6139 -0.0106 179.7891 -59.7364 59.9069 -179.9876 178.2377 -62.119 57.9865 62.149 -178.2077 -58.1023 -179.8493 0.1287 -0.017 179.9611 0.0301 179.9546 -179.7666 0.1579 0.036 -179.9689 -179.9419 0.0533 -0.0441 179.9607 -179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 591 A 570 A 570 900 591 77 77 1687.8318307817 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362042547 0.000000 6.266672 0.000000 6.322012 2.256157 0.000000 2.301160 4.607382 4.149282 0.000000 2.283087 4.339631 5.040208 2.354068 0.000000 4.492036 4.158099 2.660151 2.214777 4.187191 0.000000 4.212906 2.224544 2.334997 2.383838 2.706649 2.413131 0.000000 3.445305 5.800816 6.923139 4.454549 2.496189 6.296102 4.700648 0.000000 2.821822 5.282447 6.341255 3.725077 1.460589 5.641007 4.022653 1.533437 0.000000 2.824570 5.723744 4.773623 1.415280 3.682068 2.244275 3.538887 5.607006 4.952924 0.000000 4.499610 5.043233 6.387360 4.849684 3.064854 6.276977 4.426657 1.531883 2.565382 6.088745 0.000000 4.173955 5.488983 4.035632 2.260780 4.592965 1.389663 3.541556 6.625971 5.985163 1.402889 6.857648 0.000000 3.614222 3.446696 2.756088 1.393419 2.877109 1.358543 1.311832 5.028704 4.328732 2.279613 5.032758 2.260464 0.000000 1.216977 5.054296 5.182544 1.449834 1.343086 3.629819 3.011216 3.237506 2.437088 2.523708 3.971269 3.656600 2.555510 0.000000 2.891349 7.081559 6.152814 2.570352 4.482806 3.566429 4.873417 6.115980 5.526602 1.391208 6.832924 2.427780 3.652141 3.163430 0.000000 5.248764 6.676580 4.949921 3.591069 5.942241 2.525178 4.864287 7.912078 7.304929 2.443178 8.169149 1.387463 3.618616 4.918641 2.852323 0.000000 5.525583 6.154188 7.426463 5.994415 4.471026 7.328917 5.664315 2.550047 3.928367 7.097061 1.531047 7.843910 6.195914 5.172145 7.737236 9.074687 0.000000 4.271471 8.026100 6.771607 3.761162 5.839988 4.112010 5.887098 7.478068 6.920642 2.379973 8.138164 2.745948 4.592089 4.538617 1.396621 2.430298 8.973701 0.000000 5.263654 7.860043 6.275477 4.157451 6.452773 3.721733 5.889732 8.267762 7.691743 2.771783 8.726267 2.373591 4.585781 5.254904 2.443155 1.394617 9.572993 1.398842 0.000000 5.573120 1.348059 1.229246 3.614806 4.006462 2.828753 1.368469 5.817958 5.223384 4.561681 5.277398 4.184174 2.303527 4.377161 5.946349 5.337375 6.407018 6.792312 6.545756 0.000000 7.682363 1.436595 2.635817 5.916328 5.775016 5.094274 3.549894 7.133250 6.676184 6.918884 6.236966 6.478539 4.653111 6.468910 8.302052 7.528018 7.209205 9.135412 8.806211 2.357552 0.000000 2.958172 6.281324 7.091591 4.205012 2.742825 6.118154 4.901168 1.095524 2.148765 5.162625 2.167579 6.254788 4.968037 3.016716 5.505029 7.453537 2.782636 6.821960 7.680497 6.090671 7.636095 0.000000 4.178489 6.699205 7.956336 5.459559 3.415847 7.362937 5.728746 1.096921 2.145345 6.574238 2.163311 7.654585 6.085470 4.155409 6.969872 8.925735 2.789968 8.335807 9.209461 6.821180 7.995003 1.757862 0.000000 3.799642 5.058982 6.423823 4.402798 2.064708 6.112333 4.204581 2.171566 1.093620 5.710461 2.805818 6.624584 4.766026 3.270453 6.394824 7.977364 4.235158 7.776669 8.468632 5.241844 6.376845 3.062071 2.510396 0.000000 2.546077 6.204326 7.095422 4.003125 2.077298 6.087558 4.766850 2.167490 1.091082 5.043722 3.501472 6.221430 4.854905 2.592380 5.370691 7.464039 4.713511 6.756693 7.674635 6.035173 7.611751 2.484832 2.445072 1.767514 0.000000 4.262179 4.196586 5.372288 4.128549 2.722754 5.320925 3.509926 2.159528 2.790344 5.366985 1.095573 5.987322 4.129730 3.531492 6.249249 7.293624 2.158952 7.498248 7.952585 4.313008 5.408448 2.523999 3.065893 3.114339 3.798367 0.000000 5.182825 4.823709 6.488733 5.407223 3.409550 6.725151 4.612040 2.158155 2.794402 6.739376 1.097407 7.443608 5.434057 4.546952 7.571160 8.797301 2.162686 8.897119 9.439199 5.314229 5.928725 3.068152 2.505647 2.588597 3.774168 1.753542 0.000000 3.156882 3.319172 4.173579 2.456622 1.021894 3.791529 1.864232 3.040864 2.172643 3.871328 3.121309 4.493620 2.433788 2.026295 4.911945 5.879864 4.562372 6.189465 6.596155 3.068702 4.753875 3.419348 3.997285 2.390422 2.978197 2.540612 3.293580 0.000000 2.304152 7.508949 6.860293 2.902748 4.302760 4.394717 5.286410 5.659266 5.106605 2.151489 6.575433 3.407689 4.196865 2.972361 1.078060 3.930358 7.448309 2.170637 3.427266 6.489030 8.813151 4.991893 6.400600 6.036917 4.781439 6.151202 7.338186 4.933400 0.000000 6.248896 6.824311 4.856119 4.414454 6.726854 2.858852 5.270984 8.735800 8.134879 3.425700 8.858406 2.157110 4.145781 5.811461 3.935316 1.083036 9.747272 3.420144 2.169402 5.478949 7.490649 8.325360 9.778106 8.740836 8.371263 7.918363 9.440093 6.533682 5.013327 0.000000 6.048946 7.021097 8.411897 6.805058 5.080612 8.285321 6.565484 2.815170 4.249941 7.912554 2.180089 8.754535 7.105405 5.827607 8.459485 9.993756 1.094735 9.728703 10.422288 7.346541 8.070858 3.136179 2.609262 4.463463 4.896388 3.076752 2.528107 5.280960 8.060172 10.711591 0.000000 5.271243 6.598498 7.573320 5.828487 4.639271 7.179344 5.833706 2.813412 4.242649 6.768567 2.177486 7.541543 6.153248 5.064503 7.287130 8.685225 1.094582 8.454728 9.083602 6.648438 7.690007 2.600113 3.153026 4.785085 4.910691 2.521203 3.078193 4.838751 6.984588 9.383823 1.766123 0.000000 6.367085 5.991165 7.343091 6.520688 5.122153 7.579323 5.849782 3.503132 4.740966 7.638730 2.182680 8.226804 6.507382 5.875667 8.395085 9.445225 1.093437 9.584319 10.056908 6.376093 6.875152 3.789616 3.792721 4.918057 5.625220 2.501595 2.506053 5.013261 8.215383 10.021587 1.767721 1.767499 0.000000 4.778916 9.064821 7.853820 4.682611 6.597056 5.193831 6.899420 8.062288 7.548789 3.362683 8.839321 3.829350 5.620437 5.263911 2.140162 3.404307 9.610578 1.083477 2.149118 7.850398 10.199484 7.334000 8.840416 8.447664 7.261427 8.280007 9.637058 7.051759 2.490499 4.308258 10.301613 9.031574 10.282561 0.000000 6.286075 8.802247 7.087752 5.239083 7.535556 4.644188 6.901467 9.322428 8.765429 3.855078 9.777378 3.360737 5.609650 6.329805 3.415997 2.145094 10.580104 2.152341 1.083448 7.469757 9.673046 8.702299 10.254915 9.547711 8.721924 8.995093 10.505646 7.672802 4.314119 2.495738 11.434347 10.049875 11.048537 2.467577 0.000000 8.071301 2.089001 2.631245 6.188789 6.248927 5.151854 3.913274 7.862609 7.234006 7.085233 7.100955 6.525840 4.883279 6.858138 8.467141 7.480766 8.165485 9.213758 8.790929 2.661729 1.091640 8.355882 8.732808 6.912560 8.089736 6.271467 6.789605 5.243191 9.042308 7.354141 9.018664 8.628022 7.895442 10.284677 9.607424 0.000000 8.187135 2.018651 3.694643 6.623359 6.120287 6.046524 4.242335 7.211790 6.818328 7.733706 6.219273 7.414890 5.454250 6.985682 9.097345 8.522733 7.141641 10.013540 9.768237 3.233525 1.088210 7.835962 7.970098 6.376465 7.790399 5.526056 5.741049 5.111625 9.523048 8.535837 7.912722 7.753277 6.733525 11.062161 10.665972 1.791544 0.000000 8.039605 2.089028 2.631343 6.186562 6.270978 5.150869 3.914245 7.513682 7.221477 7.080776 6.513758 6.522612 4.882923 6.848643 8.461968 7.477809 7.314571 9.208912 8.786965 2.662238 1.091641 7.912420 8.418222 7.040024 8.185236 5.607967 6.323539 5.271928 9.035899 7.352404 8.242534 7.699888 6.881960 10.279291 9.603572 1.777440 1.791501 0.000000 5.465370 3.911949 1.987465 3.169423 4.921317 1.015138 2.685917 6.996293 6.367270 3.241289 6.799705 2.187163 2.053710 4.535142 4.524542 2.964821 7.821403 4.921870 4.307355 2.575734 4.595496 6.892955 8.072410 6.731792 6.901843 5.787411 7.163619 4.362964 5.392300 2.924176 8.815500 7.726040 7.944594 6.002915 5.100381 4.551793 5.623285 4.551283 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317240 0.2313138 0.1487128 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116049889 -989.399116050 1 9.853593622007e+02 -5.683127685114e+03 2.020573580337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.87% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.81D+02 8.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.53D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 4.39D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.19D-06 2.29D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.61D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.81D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.189 -29.029 233.167 16.851 8.007 136.087 374.325 -39.963 352.559 36.499 16.355 204.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25935.900S Wed Mar 16 02:42:22 2022 -19.16883 -19.11178 -19.10165 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18574 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02254 -0.95021 -0.93443 -0.92425 -0.86640 -0.79923 -0.77124 -0.76751 -0.74078 -0.73082 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42597 -0.42287 -0.41460 -0.39252 -0.38826 -0.37536 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27990 -0.26965 -0.25629 -0.23411 -0.04703 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16820 0.16847 0.17195 0.17410 0.17779 0.17944 0.18595 0.18821 0.19127 0.19338 0.19633 0.19690 0.19953 0.20305 0.20439 0.20823 0.21104 0.21232 0.21673 0.22192 0.22345 0.22704 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25689 0.25847 0.26232 0.26482 0.26570 0.26769 0.27712 0.27986 0.28390 0.28818 0.29137 0.29252 0.29838 0.30093 0.30476 0.30926 0.31286 0.31347 0.31904 0.32262 0.32678 0.32935 0.33299 0.33991 0.34208 0.34722 0.35138 0.35676 0.35830 0.36332 0.37396 0.38570 0.39742 0.39985 0.40373 0.41131 0.41934 0.42608 0.42713 0.43464 0.44039 0.44535 0.44927 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51498 0.51818 0.51878 0.52929 0.53162 0.53648 0.53724 0.54572 0.55538 0.56334 0.56839 0.57234 0.57296 0.57765 0.58666 0.59112 0.60082 0.60460 0.60954 0.61511 0.63187 0.63285 0.64150 0.64194 0.64808 0.65437 0.65988 0.66431 0.66745 0.67907 0.68649 0.69075 0.69656 0.69961 0.70277 0.70838 0.71081 0.71777 0.72478 0.72790 0.73682 0.73990 0.74695 0.75127 0.75274 0.76267 0.76729 0.77255 0.77616 0.79201 0.79598 0.81403 0.82486 0.83253 0.84218 0.85644 0.85861 0.86655 0.88393 0.88980 0.89949 0.90384 0.91926 0.91994 0.92775 0.93399 0.95103 0.95622 0.96816 0.97638 0.98533 0.99024 0.99831 0.99970 1.00719 1.01509 1.01589 1.02517 1.03454 1.05295 1.06067 1.06885 1.07484 1.07819 1.08426 1.09095 1.10634 1.11694 1.12398 1.12417 1.13872 1.14539 1.15401 1.16227 1.16748 1.17498 1.18370 1.20688 1.21798 1.23087 1.25512 1.25745 1.27994 1.28632 1.29429 1.30528 1.31474 1.33349 1.34885 1.36759 1.37086 1.37575 1.38704 1.40242 1.41699 1.42624 1.43414 1.45105 1.46562 1.46685 1.49280 1.50475 1.50799 1.52053 1.52988 1.53693 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58521 1.58764 1.60445 1.61312 1.62288 1.62638 1.63570 1.64919 1.65369 1.66187 1.67043 1.67907 1.68300 1.69305 1.70177 1.70560 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78350 1.79751 1.80603 1.81767 1.83218 1.84280 1.86127 1.86831 1.87097 1.87444 1.88567 1.89175 1.89394 1.89760 1.91487 1.91729 1.93526 1.94512 1.95113 1.97888 1.98541 2.00578 2.01302 2.02618 2.03892 2.05408 2.06853 2.08827 2.09985 2.10496 2.10801 2.12258 2.12693 2.14997 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26922 2.27644 2.30941 2.31831 2.32658 2.33946 2.36059 2.38765 2.39391 2.40457 2.41847 2.42247 2.43218 2.44175 2.46084 2.46906 2.48272 2.49358 2.51474 2.52071 2.52838 2.53238 2.53712 2.54278 2.54466 2.56065 2.58067 2.59044 2.60666 2.61108 2.62179 2.63185 2.63885 2.65777 2.67047 2.67490 2.69190 2.70323 2.71290 2.71754 2.72175 2.72694 2.73410 2.74141 2.75938 2.76297 2.77425 2.78736 2.79277 2.80812 2.81103 2.81455 2.82076 2.82685 2.84505 2.85406 2.85813 2.86516 2.87383 2.88516 2.89167 2.90995 2.91684 2.92753 2.93435 2.95083 2.95729 2.98443 2.99877 3.00368 3.00638 3.03453 3.04289 3.04811 3.06278 3.07167 3.11622 3.14163 3.20248 3.21803 3.24779 3.26064 3.31237 3.32132 3.35802 3.36133 3.36871 3.40502 3.41854 3.43973 3.46516 3.49455 3.52716 3.54630 3.56758 3.61411 3.63638 3.64375 3.67161 3.71363 3.75419 3.76981 3.78531 3.81160 3.82329 3.82430 3.84655 3.85962 3.87429 3.89361 3.89527 3.92341 3.94419 3.96476 3.97033 4.03014 4.04073 4.06413 4.09627 4.12093 4.12896 4.21360 4.21814 4.34872 4.46833 4.70386 4.78091 4.83628 4.89451 4.95114 4.98187 5.04535 5.08885 5.09312 5.17478 5.27523 5.33740 5.34760 5.44520 5.71354 5.83295 5.89759 23.61636 23.82336 23.85728 23.87474 23.88668 23.90730 23.91205 23.92899 23.94564 23.96223 23.97653 24.05756 24.09271 24.18107 35.52120 35.64041 35.69784 35.72886 49.92571 50.01186 50.06037 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335056 -0.082805 -0.320855 -0.194571 -0.237668 -0.289291 -0.587642 -0.043242 -0.268155 1.075747 -0.152013 0.381049 0.360832 -0.023668 -0.546711 -0.673839 -0.580989 -0.442746 -0.187441 0.108295 -0.083853 0.160301 0.133516 0.152102 0.178481 0.155546 0.134049 0.402792 0.170904 0.120636 0.132241 0.135665 0.137779 0.132364 0.131160 0.156518 0.156240 0.157074 0.377253 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.335056 -0.082805 -0.320855 -0.194571 0.165123 0.087962 -0.587642 0.250574 0.062428 1.075747 0.137583 0.381049 0.360832 -0.023668 -0.375807 -0.553202 -0.175304 -0.310382 -0.056281 0.108295 0.385979 -0.00000 -1.06973434e-03 6.40945474e-01 1.41448270e-01 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.399116 4.536E-9 2.474E-6 0.3182284 0.338171 -989.060945 -989.0600008 -989.1319563 8.6948349,-4.0023395,-4.6924955,-1.533516,3.5448324,-0.2366533 C01 [X(C14H18N4O3)] 0.0888025 0.6473763 -0.0619503 -0.8733161 -0.0965065 -0.0717649 -0.2556158 -1.1906169 -0.0148217 -0.1258267 -0.0048308 -0.371448 -1.7244935 -0.9071326 -0.2981315 -0.5890885 -0.9990047 -0.1083181 -0.3049744 -0.1721997 -0.3582092 -0.7842871 0.2189954 -0.1171358 -0.1474669 -1.3787199 0.0154855 -0.0917433 0.1469958 -0.3920694 -1.1022401 0.2867518 -0.2203181 0.1313124 -1.5534718 0.0729315 -0.2549523 0.1786751 -0.1483713 -1.3171001 0.3046133 -0.1042855 0.2233951 -0.7503714 -0.0123724 -0.3285195 0.0469622 -0.4846791 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF13 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 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8318307817 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362042547 0.000000 6.266672 0.000000 6.322012 2.256157 0.000000 2.301160 4.607382 4.149282 0.000000 2.283087 4.339631 5.040208 2.354068 0.000000 4.492036 4.158099 2.660151 2.214777 4.187191 0.000000 4.212906 2.224544 2.334997 2.383838 2.706649 2.413131 0.000000 3.445305 5.800816 6.923139 4.454549 2.496189 6.296102 4.700648 0.000000 2.821822 5.282447 6.341255 3.725077 1.460589 5.641007 4.022653 1.533437 0.000000 2.824570 5.723744 4.773623 1.415280 3.682068 2.244275 3.538887 5.607006 4.952924 0.000000 4.499610 5.043233 6.387360 4.849684 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0.000000 5.263654 7.860043 6.275477 4.157451 6.452773 3.721733 5.889732 8.267762 7.691743 2.771783 8.726267 2.373591 4.585781 5.254904 2.443155 1.394617 9.572993 1.398842 0.000000 5.573120 1.348059 1.229246 3.614806 4.006462 2.828753 1.368469 5.817958 5.223384 4.561681 5.277398 4.184174 2.303527 4.377161 5.946349 5.337375 6.407018 6.792312 6.545756 0.000000 7.682363 1.436595 2.635817 5.916328 5.775016 5.094274 3.549894 7.133250 6.676184 6.918884 6.236966 6.478539 4.653111 6.468910 8.302052 7.528018 7.209205 9.135412 8.806211 2.357552 0.000000 2.958172 6.281324 7.091591 4.205012 2.742825 6.118154 4.901168 1.095524 2.148765 5.162625 2.167579 6.254788 4.968037 3.016716 5.505029 7.453537 2.782636 6.821960 7.680497 6.090671 7.636095 0.000000 4.178489 6.699205 7.956336 5.459559 3.415847 7.362937 5.728746 1.096921 2.145345 6.574238 2.163311 7.654585 6.085470 4.155409 6.969872 8.925735 2.789968 8.335807 9.209461 6.821180 7.995003 1.757862 0.000000 3.799642 5.058982 6.423823 4.402798 2.064708 6.112333 4.204581 2.171566 1.093620 5.710461 2.805818 6.624584 4.766026 3.270453 6.394824 7.977364 4.235158 7.776669 8.468632 5.241844 6.376845 3.062071 2.510396 0.000000 2.546077 6.204326 7.095422 4.003125 2.077298 6.087558 4.766850 2.167490 1.091082 5.043722 3.501472 6.221430 4.854905 2.592380 5.370691 7.464039 4.713511 6.756693 7.674635 6.035173 7.611751 2.484832 2.445072 1.767514 0.000000 4.262179 4.196586 5.372288 4.128549 2.722754 5.320925 3.509926 2.159528 2.790344 5.366985 1.095573 5.987322 4.129730 3.531492 6.249249 7.293624 2.158952 7.498248 7.952585 4.313008 5.408448 2.523999 3.065893 3.114339 3.798367 0.000000 5.182825 4.823709 6.488733 5.407223 3.409550 6.725151 4.612040 2.158155 2.794402 6.739376 1.097407 7.443608 5.434057 4.546952 7.571160 8.797301 2.162686 8.897119 9.439199 5.314229 5.928725 3.068152 2.505647 2.588597 3.774168 1.753542 0.000000 3.156882 3.319172 4.173579 2.456622 1.021894 3.791529 1.864232 3.040864 2.172643 3.871328 3.121309 4.493620 2.433788 2.026295 4.911945 5.879864 4.562372 6.189465 6.596155 3.068702 4.753875 3.419348 3.997285 2.390422 2.978197 2.540612 3.293580 0.000000 2.304152 7.508949 6.860293 2.902748 4.302760 4.394717 5.286410 5.659266 5.106605 2.151489 6.575433 3.407689 4.196865 2.972361 1.078060 3.930358 7.448309 2.170637 3.427266 6.489030 8.813151 4.991893 6.400600 6.036917 4.781439 6.151202 7.338186 4.933400 0.000000 6.248896 6.824311 4.856119 4.414454 6.726854 2.858852 5.270984 8.735800 8.134879 3.425700 8.858406 2.157110 4.145781 5.811461 3.935316 1.083036 9.747272 3.420144 2.169402 5.478949 7.490649 8.325360 9.778106 8.740836 8.371263 7.918363 9.440093 6.533682 5.013327 0.000000 6.048946 7.021097 8.411897 6.805058 5.080612 8.285321 6.565484 2.815170 4.249941 7.912554 2.180089 8.754535 7.105405 5.827607 8.459485 9.993756 1.094735 9.728703 10.422288 7.346541 8.070858 3.136179 2.609262 4.463463 4.896388 3.076752 2.528107 5.280960 8.060172 10.711591 0.000000 5.271243 6.598498 7.573320 5.828487 4.639271 7.179344 5.833706 2.813412 4.242649 6.768567 2.177486 7.541543 6.153248 5.064503 7.287130 8.685225 1.094582 8.454728 9.083602 6.648438 7.690007 2.600113 3.153026 4.785085 4.910691 2.521203 3.078193 4.838751 6.984588 9.383823 1.766123 0.000000 6.367085 5.991165 7.343091 6.520688 5.122153 7.579323 5.849782 3.503132 4.740966 7.638730 2.182680 8.226804 6.507382 5.875667 8.395085 9.445225 1.093437 9.584319 10.056908 6.376093 6.875152 3.789616 3.792721 4.918057 5.625220 2.501595 2.506053 5.013261 8.215383 10.021587 1.767721 1.767499 0.000000 4.778916 9.064821 7.853820 4.682611 6.597056 5.193831 6.899420 8.062288 7.548789 3.362683 8.839321 3.829350 5.620437 5.263911 2.140162 3.404307 9.610578 1.083477 2.149118 7.850398 10.199484 7.334000 8.840416 8.447664 7.261427 8.280007 9.637058 7.051759 2.490499 4.308258 10.301613 9.031574 10.282561 0.000000 6.286075 8.802247 7.087752 5.239083 7.535556 4.644188 6.901467 9.322428 8.765429 3.855078 9.777378 3.360737 5.609650 6.329805 3.415997 2.145094 10.580104 2.152341 1.083448 7.469757 9.673046 8.702299 10.254915 9.547711 8.721924 8.995093 10.505646 7.672802 4.314119 2.495738 11.434347 10.049875 11.048537 2.467577 0.000000 8.071301 2.089001 2.631245 6.188789 6.248927 5.151854 3.913274 7.862609 7.234006 7.085233 7.100955 6.525840 4.883279 6.858138 8.467141 7.480766 8.165485 9.213758 8.790929 2.661729 1.091640 8.355882 8.732808 6.912560 8.089736 6.271467 6.789605 5.243191 9.042308 7.354141 9.018664 8.628022 7.895442 10.284677 9.607424 0.000000 8.187135 2.018651 3.694643 6.623359 6.120287 6.046524 4.242335 7.211790 6.818328 7.733706 6.219273 7.414890 5.454250 6.985682 9.097345 8.522733 7.141641 10.013540 9.768237 3.233525 1.088210 7.835962 7.970098 6.376465 7.790399 5.526056 5.741049 5.111625 9.523048 8.535837 7.912722 7.753277 6.733525 11.062161 10.665972 1.791544 0.000000 8.039605 2.089028 2.631343 6.186562 6.270978 5.150869 3.914245 7.513682 7.221477 7.080776 6.513758 6.522612 4.882923 6.848643 8.461968 7.477809 7.314571 9.208912 8.786965 2.662238 1.091641 7.912420 8.418222 7.040024 8.185236 5.607967 6.323539 5.271928 9.035899 7.352404 8.242534 7.699888 6.881960 10.279291 9.603572 1.777440 1.791501 0.000000 5.465370 3.911949 1.987465 3.169423 4.921317 1.015138 2.685917 6.996293 6.367270 3.241289 6.799705 2.187163 2.053710 4.535142 4.524542 2.964821 7.821403 4.921870 4.307355 2.575734 4.595496 6.892955 8.072410 6.731792 6.901843 5.787411 7.163619 4.362964 5.392300 2.924176 8.815500 7.726040 7.944594 6.002915 5.100381 4.551793 5.623285 4.551283 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317240 0.2313138 0.1487128 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116049870 -989.399116050 1 9.853593603856e+02 -5.683127678706e+03 2.020573575743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT229.800S Wed Mar 16 02:42:56 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02254 -0.95021 -0.93443 -0.92425 -0.86640 -0.79923 -0.77124 -0.76751 -0.74078 -0.73082 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42597 -0.42287 -0.41460 -0.39252 -0.38826 -0.37536 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27990 -0.26965 -0.25629 -0.23411 -0.04703 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16820 0.16847 0.17195 0.17410 0.17779 0.17944 0.18595 0.18821 0.19127 0.19338 0.19633 0.19690 0.19953 0.20305 0.20439 0.20823 0.21104 0.21232 0.21673 0.22192 0.22345 0.22704 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25689 0.25847 0.26232 0.26482 0.26570 0.26769 0.27712 0.27986 0.28390 0.28818 0.29137 0.29252 0.29838 0.30093 0.30476 0.30926 0.31286 0.31347 0.31904 0.32262 0.32678 0.32935 0.33299 0.33991 0.34208 0.34721 0.35138 0.35676 0.35830 0.36332 0.37396 0.38570 0.39742 0.39985 0.40373 0.41131 0.41934 0.42608 0.42713 0.43463 0.44039 0.44535 0.44927 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51498 0.51818 0.51878 0.52929 0.53162 0.53648 0.53724 0.54572 0.55538 0.56334 0.56839 0.57234 0.57296 0.57765 0.58666 0.59112 0.60082 0.60460 0.60954 0.61511 0.63187 0.63285 0.64150 0.64194 0.64808 0.65437 0.65988 0.66431 0.66745 0.67907 0.68649 0.69075 0.69656 0.69961 0.70277 0.70838 0.71081 0.71777 0.72478 0.72790 0.73682 0.73990 0.74695 0.75127 0.75274 0.76267 0.76729 0.77255 0.77616 0.79201 0.79598 0.81403 0.82486 0.83253 0.84218 0.85644 0.85861 0.86655 0.88393 0.88980 0.89949 0.90384 0.91926 0.91994 0.92775 0.93399 0.95103 0.95622 0.96816 0.97638 0.98533 0.99024 0.99831 0.99970 1.00719 1.01509 1.01589 1.02517 1.03454 1.05295 1.06067 1.06885 1.07484 1.07819 1.08426 1.09095 1.10634 1.11694 1.12398 1.12417 1.13872 1.14539 1.15401 1.16227 1.16748 1.17498 1.18370 1.20688 1.21798 1.23087 1.25512 1.25745 1.27994 1.28632 1.29429 1.30528 1.31474 1.33349 1.34885 1.36758 1.37086 1.37575 1.38704 1.40242 1.41699 1.42624 1.43414 1.45105 1.46562 1.46685 1.49280 1.50475 1.50799 1.52053 1.52988 1.53693 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58521 1.58764 1.60445 1.61312 1.62288 1.62638 1.63570 1.64919 1.65369 1.66187 1.67043 1.67907 1.68300 1.69305 1.70177 1.70560 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78350 1.79751 1.80603 1.81767 1.83218 1.84280 1.86127 1.86831 1.87097 1.87444 1.88567 1.89175 1.89394 1.89760 1.91487 1.91729 1.93526 1.94512 1.95113 1.97888 1.98541 2.00578 2.01302 2.02618 2.03892 2.05408 2.06853 2.08827 2.09985 2.10496 2.10801 2.12258 2.12693 2.14997 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26922 2.27644 2.30941 2.31831 2.32658 2.33946 2.36059 2.38765 2.39391 2.40457 2.41847 2.42247 2.43218 2.44175 2.46084 2.46906 2.48272 2.49358 2.51474 2.52071 2.52838 2.53238 2.53712 2.54278 2.54466 2.56065 2.58067 2.59044 2.60666 2.61108 2.62179 2.63185 2.63885 2.65777 2.67047 2.67490 2.69190 2.70323 2.71290 2.71754 2.72175 2.72694 2.73410 2.74141 2.75938 2.76297 2.77425 2.78736 2.79277 2.80812 2.81103 2.81455 2.82076 2.82685 2.84505 2.85406 2.85813 2.86516 2.87383 2.88516 2.89167 2.90995 2.91684 2.92753 2.93435 2.95083 2.95729 2.98443 2.99877 3.00368 3.00638 3.03453 3.04289 3.04811 3.06278 3.07167 3.11622 3.14163 3.20248 3.21804 3.24779 3.26064 3.31237 3.32132 3.35802 3.36133 3.36871 3.40502 3.41854 3.43973 3.46516 3.49455 3.52716 3.54630 3.56758 3.61411 3.63638 3.64375 3.67161 3.71363 3.75419 3.76981 3.78531 3.81160 3.82329 3.82430 3.84655 3.85962 3.87429 3.89361 3.89527 3.92341 3.94419 3.96476 3.97033 4.03014 4.04073 4.06413 4.09627 4.12093 4.12896 4.21360 4.21814 4.34872 4.46833 4.70386 4.78091 4.83628 4.89451 4.95114 4.98187 5.04535 5.08885 5.09312 5.17478 5.27523 5.33740 5.34760 5.44520 5.71354 5.83295 5.89759 23.61636 23.82336 23.85728 23.87474 23.88668 23.90730 23.91205 23.92899 23.94564 23.96223 23.97653 24.05756 24.09271 24.18107 35.52120 35.64041 35.69784 35.72886 49.92571 50.01186 50.06037 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335055 -0.082804 -0.320855 -0.194571 -0.237669 -0.289291 -0.587642 -0.043242 -0.268155 1.075747 -0.152013 0.381049 0.360832 -0.023669 -0.546710 -0.673839 -0.580989 -0.442745 -0.187440 0.108295 -0.083853 0.160301 0.133516 0.152102 0.178481 0.155546 0.134049 0.402792 0.170904 0.120636 0.132241 0.135665 0.137779 0.132364 0.131160 0.156518 0.156240 0.157074 0.377253 -0.00000 -0.0027 1.6291 0.3595 1.6683 -107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816 12.1937 -5.5657 -6.6280 -0.7625 4.1798 -0.1816 25.6183 65.0513 -10.3147 -33.2159 12.1715 6.1495 -16.2681 11.5675 -4.1091 -2.8115 -5402.0096 -3557.9108 -599.9802 -65.9798 138.5704 -219.3060 -28.9078 3.1132 18.5000 -1379.6676 -1105.6669 -707.1337 41.7780 26.1805 4.0981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=8.031e-09 Dipole=0.0887985,0.6473678,-0.0619528 Quadrupole=8.6948603,-4.0023379,-4.6925224,-1.5334718,3.5448404,-0.236648 PG=C01 [X(C14H18N4O3)] 0 -0.5401073689 -2.6785627942 0.3915751714 0 2.4817401807 2.7959973131 0.8024386927 0 0.4420824952 3.5643178497 0.2195788986 0 -0.7966555162 -0.3955349154 0.2600242196 0 1.238055114 -1.3590575431 0.9479293332 0 -1.4296260083 1.6986922202 -0.0846462099 0 0.8664291315 1.2900109715 0.5352812861 0 2.8547170957 -2.9144910924 -0.146598735 0 2.1695927869 -2.4657649032 1.1498107723 0 -2.1670293045 -0.4209634046 -0.0927458695 0 3.715710183 -1.8257636539 -0.7946956509 0 -2.5530793015 0.9109717817 -0.3049037938 0 -0.3632757769 0.9287680707 0.255580604 0 -0.0190440637 -1.5880711931 0.5342462694 0 -3.084372469 -1.4569703067 -0.2363772468 0 -3.8478955779 1.2579776399 -0.6628028433 0 4.3802971129 -2.2919299322 -2.0928165995 0 -4.3885359922 -1.1104932953 -0.5964621374 0 -4.7674849052 0.2194695508 -0.807067938 0 1.1816229677 2.6209854878 0.492067148 0 2.9453377215 4.1557146688 0.7953328774 0 2.0838649222 -3.2514583281 -0.8483206032 0 3.4759415625 -3.7895670026 0.0804629878 0 2.9136719109 -2.1286539491 1.8769338285 0 1.6183214894 -3.2970009522 1.5920860191 0 3.0971315443 -0.9446104389 -0.9976955185 0 4.4850865405 -1.501906061 -0.0823209816 0 1.5614537402 -0.3896865353 0.9487017214 0 -2.7874889447 -2.4809829614 -0.0767780686 0 -4.1273057729 2.2922113588 -0.8217314392 0 5.0310706334 -3.154317516 -1.9161044629 0 3.6299258433 -2.5905917495 -2.831636087 0 4.9891669648 -1.4998146823 -2.5371532337 0 -5.1229631775 -1.8980797403 -0.7158176496 0 -5.7889254652 0.4488948658 -1.0861437852 0 2.3937408925 4.7551811873 1.5220086934 0 3.9982439661 4.1022211748 1.0650159794 0 2.8256762028 4.598978664 -0.1950599843 0 -1.3126164026 2.7052460497 -0.1451747046 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF13 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 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8318307817 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362042547 0.000000 6.266672 0.000000 6.322012 2.256157 0.000000 2.301160 4.607382 4.149282 0.000000 2.283087 4.339631 5.040208 2.354068 0.000000 4.492036 4.158099 2.660151 2.214777 4.187191 0.000000 4.212906 2.224544 2.334997 2.383838 2.706649 2.413131 0.000000 3.445305 5.800816 6.923139 4.454549 2.496189 6.296102 4.700648 0.000000 2.821822 5.282447 6.341255 3.725077 1.460589 5.641007 4.022653 1.533437 0.000000 2.824570 5.723744 4.773623 1.415280 3.682068 2.244275 3.538887 5.607006 4.952924 0.000000 4.499610 5.043233 6.387360 4.849684 3.064854 6.276977 4.426657 1.531883 2.565382 6.088745 0.000000 4.173955 5.488983 4.035632 2.260780 4.592965 1.389663 3.541556 6.625971 5.985163 1.402889 6.857648 0.000000 3.614222 3.446696 2.756088 1.393419 2.877109 1.358543 1.311832 5.028704 4.328732 2.279613 5.032758 2.260464 0.000000 1.216977 5.054296 5.182544 1.449834 1.343086 3.629819 3.011216 3.237506 2.437088 2.523708 3.971269 3.656600 2.555510 0.000000 2.891349 7.081559 6.152814 2.570352 4.482806 3.566429 4.873417 6.115980 5.526602 1.391208 6.832924 2.427780 3.652141 3.163430 0.000000 5.248764 6.676580 4.949921 3.591069 5.942241 2.525178 4.864287 7.912078 7.304929 2.443178 8.169149 1.387463 3.618616 4.918641 2.852323 0.000000 5.525583 6.154188 7.426463 5.994415 4.471026 7.328917 5.664315 2.550047 3.928367 7.097061 1.531047 7.843910 6.195914 5.172145 7.737236 9.074687 0.000000 4.271471 8.026100 6.771607 3.761162 5.839988 4.112010 5.887098 7.478068 6.920642 2.379973 8.138164 2.745948 4.592089 4.538617 1.396621 2.430298 8.973701 0.000000 5.263654 7.860043 6.275477 4.157451 6.452773 3.721733 5.889732 8.267762 7.691743 2.771783 8.726267 2.373591 4.585781 5.254904 2.443155 1.394617 9.572993 1.398842 0.000000 5.573120 1.348059 1.229246 3.614806 4.006462 2.828753 1.368469 5.817958 5.223384 4.561681 5.277398 4.184174 2.303527 4.377161 5.946349 5.337375 6.407018 6.792312 6.545756 0.000000 7.682363 1.436595 2.635817 5.916328 5.775016 5.094274 3.549894 7.133250 6.676184 6.918884 6.236966 6.478539 4.653111 6.468910 8.302052 7.528018 7.209205 9.135412 8.806211 2.357552 0.000000 2.958172 6.281324 7.091591 4.205012 2.742825 6.118154 4.901168 1.095524 2.148765 5.162625 2.167579 6.254788 4.968037 3.016716 5.505029 7.453537 2.782636 6.821960 7.680497 6.090671 7.636095 0.000000 4.178489 6.699205 7.956336 5.459559 3.415847 7.362937 5.728746 1.096921 2.145345 6.574238 2.163311 7.654585 6.085470 4.155409 6.969872 8.925735 2.789968 8.335807 9.209461 6.821180 7.995003 1.757862 0.000000 3.799642 5.058982 6.423823 4.402798 2.064708 6.112333 4.204581 2.171566 1.093620 5.710461 2.805818 6.624584 4.766026 3.270453 6.394824 7.977364 4.235158 7.776669 8.468632 5.241844 6.376845 3.062071 2.510396 0.000000 2.546077 6.204326 7.095422 4.003125 2.077298 6.087558 4.766850 2.167490 1.091082 5.043722 3.501472 6.221430 4.854905 2.592380 5.370691 7.464039 4.713511 6.756693 7.674635 6.035173 7.611751 2.484832 2.445072 1.767514 0.000000 4.262179 4.196586 5.372288 4.128549 2.722754 5.320925 3.509926 2.159528 2.790344 5.366985 1.095573 5.987322 4.129730 3.531492 6.249249 7.293624 2.158952 7.498248 7.952585 4.313008 5.408448 2.523999 3.065893 3.114339 3.798367 0.000000 5.182825 4.823709 6.488733 5.407223 3.409550 6.725151 4.612040 2.158155 2.794402 6.739376 1.097407 7.443608 5.434057 4.546952 7.571160 8.797301 2.162686 8.897119 9.439199 5.314229 5.928725 3.068152 2.505647 2.588597 3.774168 1.753542 0.000000 3.156882 3.319172 4.173579 2.456622 1.021894 3.791529 1.864232 3.040864 2.172643 3.871328 3.121309 4.493620 2.433788 2.026295 4.911945 5.879864 4.562372 6.189465 6.596155 3.068702 4.753875 3.419348 3.997285 2.390422 2.978197 2.540612 3.293580 0.000000 2.304152 7.508949 6.860293 2.902748 4.302760 4.394717 5.286410 5.659266 5.106605 2.151489 6.575433 3.407689 4.196865 2.972361 1.078060 3.930358 7.448309 2.170637 3.427266 6.489030 8.813151 4.991893 6.400600 6.036917 4.781439 6.151202 7.338186 4.933400 0.000000 6.248896 6.824311 4.856119 4.414454 6.726854 2.858852 5.270984 8.735800 8.134879 3.425700 8.858406 2.157110 4.145781 5.811461 3.935316 1.083036 9.747272 3.420144 2.169402 5.478949 7.490649 8.325360 9.778106 8.740836 8.371263 7.918363 9.440093 6.533682 5.013327 0.000000 6.048946 7.021097 8.411897 6.805058 5.080612 8.285321 6.565484 2.815170 4.249941 7.912554 2.180089 8.754535 7.105405 5.827607 8.459485 9.993756 1.094735 9.728703 10.422288 7.346541 8.070858 3.136179 2.609262 4.463463 4.896388 3.076752 2.528107 5.280960 8.060172 10.711591 0.000000 5.271243 6.598498 7.573320 5.828487 4.639271 7.179344 5.833706 2.813412 4.242649 6.768567 2.177486 7.541543 6.153248 5.064503 7.287130 8.685225 1.094582 8.454728 9.083602 6.648438 7.690007 2.600113 3.153026 4.785085 4.910691 2.521203 3.078193 4.838751 6.984588 9.383823 1.766123 0.000000 6.367085 5.991165 7.343091 6.520688 5.122153 7.579323 5.849782 3.503132 4.740966 7.638730 2.182680 8.226804 6.507382 5.875667 8.395085 9.445225 1.093437 9.584319 10.056908 6.376093 6.875152 3.789616 3.792721 4.918057 5.625220 2.501595 2.506053 5.013261 8.215383 10.021587 1.767721 1.767499 0.000000 4.778916 9.064821 7.853820 4.682611 6.597056 5.193831 6.899420 8.062288 7.548789 3.362683 8.839321 3.829350 5.620437 5.263911 2.140162 3.404307 9.610578 1.083477 2.149118 7.850398 10.199484 7.334000 8.840416 8.447664 7.261427 8.280007 9.637058 7.051759 2.490499 4.308258 10.301613 9.031574 10.282561 0.000000 6.286075 8.802247 7.087752 5.239083 7.535556 4.644188 6.901467 9.322428 8.765429 3.855078 9.777378 3.360737 5.609650 6.329805 3.415997 2.145094 10.580104 2.152341 1.083448 7.469757 9.673046 8.702299 10.254915 9.547711 8.721924 8.995093 10.505646 7.672802 4.314119 2.495738 11.434347 10.049875 11.048537 2.467577 0.000000 8.071301 2.089001 2.631245 6.188789 6.248927 5.151854 3.913274 7.862609 7.234006 7.085233 7.100955 6.525840 4.883279 6.858138 8.467141 7.480766 8.165485 9.213758 8.790929 2.661729 1.091640 8.355882 8.732808 6.912560 8.089736 6.271467 6.789605 5.243191 9.042308 7.354141 9.018664 8.628022 7.895442 10.284677 9.607424 0.000000 8.187135 2.018651 3.694643 6.623359 6.120287 6.046524 4.242335 7.211790 6.818328 7.733706 6.219273 7.414890 5.454250 6.985682 9.097345 8.522733 7.141641 10.013540 9.768237 3.233525 1.088210 7.835962 7.970098 6.376465 7.790399 5.526056 5.741049 5.111625 9.523048 8.535837 7.912722 7.753277 6.733525 11.062161 10.665972 1.791544 0.000000 8.039605 2.089028 2.631343 6.186562 6.270978 5.150869 3.914245 7.513682 7.221477 7.080776 6.513758 6.522612 4.882923 6.848643 8.461968 7.477809 7.314571 9.208912 8.786965 2.662238 1.091641 7.912420 8.418222 7.040024 8.185236 5.607967 6.323539 5.271928 9.035899 7.352404 8.242534 7.699888 6.881960 10.279291 9.603572 1.777440 1.791501 0.000000 5.465370 3.911949 1.987465 3.169423 4.921317 1.015138 2.685917 6.996293 6.367270 3.241289 6.799705 2.187163 2.053710 4.535142 4.524542 2.964821 7.821403 4.921870 4.307355 2.575734 4.595496 6.892955 8.072410 6.731792 6.901843 5.787411 7.163619 4.362964 5.392300 2.924176 8.815500 7.726040 7.944594 6.002915 5.100381 4.551793 5.623285 4.551283 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317240 0.2313138 0.1487128 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116049872 -989.399116050 1 9.853593603856e+02 -5.683127678706e+03 2.020573575743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 4.5701 271.30 0.3697 0.000 76 79 0.13915 77 78 0.67559 -989.231168818 2 Singlet-A 4.9431 250.82 0.0283 0.000 76 78 -0.41709 77 78 0.11364 77 79 0.53548 3 Singlet-A 5.1014 243.04 0.0140 0.000 74 78 0.59996 74 80 0.13669 75 78 -0.19786 76 78 -0.18598 77 79 -0.13779 4 Singlet-A 5.1836 239.19 0.0935 0.000 74 78 0.28292 75 78 0.12172 76 78 0.46541 76 80 0.14865 77 79 0.28787 77 80 0.25685 5 Singlet-A 5.4478 227.59 0.0390 0.000 74 78 0.13126 75 78 0.60424 77 80 -0.29455 6 Singlet-A 5.5292 224.23 0.0002 0.000 77 81 0.68336 77 84 -0.11073 7 Singlet-A 5.5992 221.43 0.2668 0.000 75 78 0.18419 76 78 -0.16255 76 79 -0.41032 77 79 -0.24979 77 80 0.41807 8 Singlet-A 5.7006 217.49 0.0003 0.000 73 78 0.61945 73 79 0.25395 75 79 0.11196 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66581 77 83 0.10915 77 84 -0.17300 10 Singlet-A 5.9913 206.94 0.1719 0.000 72 78 -0.10182 73 78 -0.16448 75 78 0.13280 75 79 0.34735 76 78 -0.11527 76 79 0.45865 77 80 0.26468 PT11503.400S Wed Mar 16 03:07:31 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31934 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18918 -10.18574 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02254 -0.95021 -0.93443 -0.92425 -0.86640 -0.79923 -0.77124 -0.76751 -0.74078 -0.73082 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49298 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42597 -0.42287 -0.41460 -0.39252 -0.38826 -0.37536 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29117 -0.27990 -0.26965 -0.25629 -0.23411 -0.04703 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04112 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09801 0.10239 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13663 0.13895 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16820 0.16847 0.17195 0.17410 0.17779 0.17944 0.18595 0.18821 0.19127 0.19338 0.19633 0.19690 0.19953 0.20305 0.20439 0.20823 0.21104 0.21232 0.21673 0.22192 0.22345 0.22704 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25689 0.25847 0.26232 0.26482 0.26570 0.26769 0.27712 0.27986 0.28390 0.28818 0.29137 0.29252 0.29838 0.30093 0.30476 0.30926 0.31286 0.31347 0.31904 0.32262 0.32678 0.32935 0.33299 0.33991 0.34208 0.34721 0.35138 0.35676 0.35830 0.36332 0.37396 0.38570 0.39742 0.39985 0.40373 0.41131 0.41934 0.42608 0.42713 0.43463 0.44039 0.44535 0.44927 0.45610 0.46430 0.46933 0.47852 0.48914 0.49711 0.50583 0.51498 0.51818 0.51878 0.52929 0.53162 0.53648 0.53724 0.54572 0.55538 0.56334 0.56839 0.57234 0.57296 0.57765 0.58666 0.59112 0.60082 0.60460 0.60954 0.61511 0.63187 0.63285 0.64150 0.64194 0.64808 0.65437 0.65988 0.66431 0.66745 0.67907 0.68649 0.69075 0.69656 0.69961 0.70277 0.70838 0.71081 0.71777 0.72478 0.72790 0.73682 0.73990 0.74695 0.75127 0.75274 0.76267 0.76729 0.77255 0.77616 0.79201 0.79598 0.81403 0.82486 0.83253 0.84218 0.85644 0.85861 0.86655 0.88393 0.88980 0.89949 0.90384 0.91926 0.91994 0.92775 0.93399 0.95103 0.95622 0.96816 0.97638 0.98533 0.99024 0.99831 0.99970 1.00719 1.01509 1.01589 1.02517 1.03454 1.05295 1.06067 1.06885 1.07484 1.07819 1.08426 1.09095 1.10634 1.11694 1.12398 1.12417 1.13872 1.14539 1.15401 1.16227 1.16748 1.17498 1.18370 1.20688 1.21798 1.23087 1.25512 1.25745 1.27994 1.28632 1.29429 1.30528 1.31474 1.33349 1.34885 1.36758 1.37086 1.37575 1.38704 1.40242 1.41699 1.42624 1.43414 1.45105 1.46562 1.46685 1.49280 1.50475 1.50799 1.52053 1.52988 1.53693 1.54355 1.54779 1.54832 1.55601 1.55957 1.56715 1.56871 1.57223 1.58521 1.58764 1.60445 1.61312 1.62288 1.62638 1.63570 1.64919 1.65369 1.66187 1.67043 1.67907 1.68300 1.69305 1.70177 1.70560 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78350 1.79751 1.80603 1.81767 1.83218 1.84280 1.86127 1.86831 1.87097 1.87444 1.88567 1.89175 1.89394 1.89760 1.91487 1.91729 1.93526 1.94512 1.95113 1.97888 1.98541 2.00578 2.01302 2.02618 2.03892 2.05408 2.06853 2.08827 2.09985 2.10496 2.10801 2.12258 2.12693 2.14997 2.17227 2.18002 2.19350 2.19956 2.20336 2.21780 2.22728 2.23867 2.26922 2.27644 2.30941 2.31831 2.32658 2.33946 2.36059 2.38765 2.39391 2.40457 2.41847 2.42247 2.43218 2.44175 2.46084 2.46906 2.48272 2.49358 2.51474 2.52071 2.52838 2.53238 2.53712 2.54278 2.54466 2.56065 2.58067 2.59044 2.60666 2.61108 2.62179 2.63185 2.63885 2.65777 2.67047 2.67490 2.69190 2.70323 2.71290 2.71754 2.72175 2.72694 2.73410 2.74141 2.75938 2.76297 2.77425 2.78736 2.79277 2.80812 2.81103 2.81455 2.82076 2.82685 2.84505 2.85406 2.85813 2.86516 2.87383 2.88516 2.89167 2.90995 2.91684 2.92753 2.93435 2.95083 2.95729 2.98443 2.99877 3.00368 3.00638 3.03453 3.04289 3.04811 3.06278 3.07167 3.11622 3.14163 3.20248 3.21804 3.24779 3.26064 3.31237 3.32132 3.35802 3.36133 3.36871 3.40502 3.41854 3.43973 3.46516 3.49455 3.52716 3.54630 3.56758 3.61411 3.63638 3.64375 3.67161 3.71363 3.75419 3.76981 3.78531 3.81160 3.82329 3.82430 3.84655 3.85962 3.87429 3.89361 3.89527 3.92341 3.94419 3.96476 3.97033 4.03014 4.04073 4.06413 4.09627 4.12093 4.12896 4.21360 4.21814 4.34872 4.46833 4.70386 4.78091 4.83628 4.89451 4.95114 4.98187 5.04535 5.08885 5.09312 5.17478 5.27523 5.33740 5.34760 5.44520 5.71354 5.83295 5.89759 23.61636 23.82336 23.85728 23.87474 23.88668 23.90730 23.91205 23.92899 23.94564 23.96223 23.97653 24.05756 24.09271 24.18107 35.52120 35.64041 35.69784 35.72886 49.92571 50.01186 50.06037 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335055 -0.082804 -0.320855 -0.194571 -0.237669 -0.289291 -0.587642 -0.043242 -0.268155 1.075747 -0.152013 0.381049 0.360832 -0.023669 -0.546710 -0.673839 -0.580989 -0.442745 -0.187440 0.108295 -0.083853 0.160301 0.133516 0.152102 0.178481 0.155546 0.134049 0.402792 0.170904 0.120636 0.132241 0.135665 0.137779 0.132364 0.131160 0.156518 0.156240 0.157074 0.377253 -0.00000 -0.0027 1.6291 0.3595 1.6683 -107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816 12.1937 -5.5657 -6.6280 -0.7625 4.1798 -0.1816 25.6183 65.0513 -10.3147 -33.2159 12.1715 6.1495 -16.2681 11.5675 -4.1091 -2.8115 -5402.0096 -3557.9108 -599.9802 -65.9798 138.5704 -219.3060 -28.9078 3.1132 18.5000 -1379.6676 -1105.6669 -707.1337 41.7780 26.1805 4.0981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=7.938e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5401073689 -2.6785627942 0.3915751714 0 2.4817401807 2.7959973131 0.8024386927 0 0.4420824952 3.5643178497 0.2195788986 0 -0.7966555162 -0.3955349154 0.2600242196 0 1.238055114 -1.3590575431 0.9479293332 0 -1.4296260083 1.6986922202 -0.0846462099 0 0.8664291315 1.2900109715 0.5352812861 0 2.8547170957 -2.9144910924 -0.146598735 0 2.1695927869 -2.4657649032 1.1498107723 0 -2.1670293045 -0.4209634046 -0.0927458695 0 3.715710183 -1.8257636539 -0.7946956509 0 -2.5530793015 0.9109717817 -0.3049037938 0 -0.3632757769 0.9287680707 0.255580604 0 -0.0190440637 -1.5880711931 0.5342462694 0 -3.084372469 -1.4569703067 -0.2363772468 0 -3.8478955779 1.2579776399 -0.6628028433 0 4.3802971129 -2.2919299322 -2.0928165995 0 -4.3885359922 -1.1104932953 -0.5964621374 0 -4.7674849052 0.2194695508 -0.807067938 0 1.1816229677 2.6209854878 0.492067148 0 2.9453377215 4.1557146688 0.7953328774 0 2.0838649222 -3.2514583281 -0.8483206032 0 3.4759415625 -3.7895670026 0.0804629878 0 2.9136719109 -2.1286539491 1.8769338285 0 1.6183214894 -3.2970009522 1.5920860191 0 3.0971315443 -0.9446104389 -0.9976955185 0 4.4850865405 -1.501906061 -0.0823209816 0 1.5614537402 -0.3896865353 0.9487017214 0 -2.7874889447 -2.4809829614 -0.0767780686 0 -4.1273057729 2.2922113588 -0.8217314392 0 5.0310706334 -3.154317516 -1.9161044629 0 3.6299258433 -2.5905917495 -2.831636087 0 4.9891669648 -1.4998146823 -2.5371532337 0 -5.1229631775 -1.8980797403 -0.7158176496 0 -5.7889254652 0.4488948658 -1.0861437852 0 2.3937408925 4.7551811873 1.5220086934 0 3.9982439661 4.1022211748 1.0650159794 0 2.8256762028 4.598978664 -0.1950599843 0 -1.3126164026 2.7052460497 -0.1451747046 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #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 benomyl CONF13 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 16 16 16 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 2 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 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1687.8318307817 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362042547 0.000000 6.266672 0.000000 6.322012 2.256157 0.000000 2.301160 4.607382 4.149282 0.000000 2.283087 4.339631 5.040208 2.354068 0.000000 4.492036 4.158099 2.660151 2.214777 4.187191 0.000000 4.212906 2.224544 2.334997 2.383838 2.706649 2.413131 0.000000 3.445305 5.800816 6.923139 4.454549 2.496189 6.296102 4.700648 0.000000 2.821822 5.282447 6.341255 3.725077 1.460589 5.641007 4.022653 1.533437 0.000000 2.824570 5.723744 4.773623 1.415280 3.682068 2.244275 3.538887 5.607006 4.952924 0.000000 4.499610 5.043233 6.387360 4.849684 3.064854 6.276977 4.426657 1.531883 2.565382 6.088745 0.000000 4.173955 5.488983 4.035632 2.260780 4.592965 1.389663 3.541556 6.625971 5.985163 1.402889 6.857648 0.000000 3.614222 3.446696 2.756088 1.393419 2.877109 1.358543 1.311832 5.028704 4.328732 2.279613 5.032758 2.260464 0.000000 1.216977 5.054296 5.182544 1.449834 1.343086 3.629819 3.011216 3.237506 2.437088 2.523708 3.971269 3.656600 2.555510 0.000000 2.891349 7.081559 6.152814 2.570352 4.482806 3.566429 4.873417 6.115980 5.526602 1.391208 6.832924 2.427780 3.652141 3.163430 0.000000 5.248764 6.676580 4.949921 3.591069 5.942241 2.525178 4.864287 7.912078 7.304929 2.443178 8.169149 1.387463 3.618616 4.918641 2.852323 0.000000 5.525583 6.154188 7.426463 5.994415 4.471026 7.328917 5.664315 2.550047 3.928367 7.097061 1.531047 7.843910 6.195914 5.172145 7.737236 9.074687 0.000000 4.271471 8.026100 6.771607 3.761162 5.839988 4.112010 5.887098 7.478068 6.920642 2.379973 8.138164 2.745948 4.592089 4.538617 1.396621 2.430298 8.973701 0.000000 5.263654 7.860043 6.275477 4.157451 6.452773 3.721733 5.889732 8.267762 7.691743 2.771783 8.726267 2.373591 4.585781 5.254904 2.443155 1.394617 9.572993 1.398842 0.000000 5.573120 1.348059 1.229246 3.614806 4.006462 2.828753 1.368469 5.817958 5.223384 4.561681 5.277398 4.184174 2.303527 4.377161 5.946349 5.337375 6.407018 6.792312 6.545756 0.000000 7.682363 1.436595 2.635817 5.916328 5.775016 5.094274 3.549894 7.133250 6.676184 6.918884 6.236966 6.478539 4.653111 6.468910 8.302052 7.528018 7.209205 9.135412 8.806211 2.357552 0.000000 2.958172 6.281324 7.091591 4.205012 2.742825 6.118154 4.901168 1.095524 2.148765 5.162625 2.167579 6.254788 4.968037 3.016716 5.505029 7.453537 2.782636 6.821960 7.680497 6.090671 7.636095 0.000000 4.178489 6.699205 7.956336 5.459559 3.415847 7.362937 5.728746 1.096921 2.145345 6.574238 2.163311 7.654585 6.085470 4.155409 6.969872 8.925735 2.789968 8.335807 9.209461 6.821180 7.995003 1.757862 0.000000 3.799642 5.058982 6.423823 4.402798 2.064708 6.112333 4.204581 2.171566 1.093620 5.710461 2.805818 6.624584 4.766026 3.270453 6.394824 7.977364 4.235158 7.776669 8.468632 5.241844 6.376845 3.062071 2.510396 0.000000 2.546077 6.204326 7.095422 4.003125 2.077298 6.087558 4.766850 2.167490 1.091082 5.043722 3.501472 6.221430 4.854905 2.592380 5.370691 7.464039 4.713511 6.756693 7.674635 6.035173 7.611751 2.484832 2.445072 1.767514 0.000000 4.262179 4.196586 5.372288 4.128549 2.722754 5.320925 3.509926 2.159528 2.790344 5.366985 1.095573 5.987322 4.129730 3.531492 6.249249 7.293624 2.158952 7.498248 7.952585 4.313008 5.408448 2.523999 3.065893 3.114339 3.798367 0.000000 5.182825 4.823709 6.488733 5.407223 3.409550 6.725151 4.612040 2.158155 2.794402 6.739376 1.097407 7.443608 5.434057 4.546952 7.571160 8.797301 2.162686 8.897119 9.439199 5.314229 5.928725 3.068152 2.505647 2.588597 3.774168 1.753542 0.000000 3.156882 3.319172 4.173579 2.456622 1.021894 3.791529 1.864232 3.040864 2.172643 3.871328 3.121309 4.493620 2.433788 2.026295 4.911945 5.879864 4.562372 6.189465 6.596155 3.068702 4.753875 3.419348 3.997285 2.390422 2.978197 2.540612 3.293580 0.000000 2.304152 7.508949 6.860293 2.902748 4.302760 4.394717 5.286410 5.659266 5.106605 2.151489 6.575433 3.407689 4.196865 2.972361 1.078060 3.930358 7.448309 2.170637 3.427266 6.489030 8.813151 4.991893 6.400600 6.036917 4.781439 6.151202 7.338186 4.933400 0.000000 6.248896 6.824311 4.856119 4.414454 6.726854 2.858852 5.270984 8.735800 8.134879 3.425700 8.858406 2.157110 4.145781 5.811461 3.935316 1.083036 9.747272 3.420144 2.169402 5.478949 7.490649 8.325360 9.778106 8.740836 8.371263 7.918363 9.440093 6.533682 5.013327 0.000000 6.048946 7.021097 8.411897 6.805058 5.080612 8.285321 6.565484 2.815170 4.249941 7.912554 2.180089 8.754535 7.105405 5.827607 8.459485 9.993756 1.094735 9.728703 10.422288 7.346541 8.070858 3.136179 2.609262 4.463463 4.896388 3.076752 2.528107 5.280960 8.060172 10.711591 0.000000 5.271243 6.598498 7.573320 5.828487 4.639271 7.179344 5.833706 2.813412 4.242649 6.768567 2.177486 7.541543 6.153248 5.064503 7.287130 8.685225 1.094582 8.454728 9.083602 6.648438 7.690007 2.600113 3.153026 4.785085 4.910691 2.521203 3.078193 4.838751 6.984588 9.383823 1.766123 0.000000 6.367085 5.991165 7.343091 6.520688 5.122153 7.579323 5.849782 3.503132 4.740966 7.638730 2.182680 8.226804 6.507382 5.875667 8.395085 9.445225 1.093437 9.584319 10.056908 6.376093 6.875152 3.789616 3.792721 4.918057 5.625220 2.501595 2.506053 5.013261 8.215383 10.021587 1.767721 1.767499 0.000000 4.778916 9.064821 7.853820 4.682611 6.597056 5.193831 6.899420 8.062288 7.548789 3.362683 8.839321 3.829350 5.620437 5.263911 2.140162 3.404307 9.610578 1.083477 2.149118 7.850398 10.199484 7.334000 8.840416 8.447664 7.261427 8.280007 9.637058 7.051759 2.490499 4.308258 10.301613 9.031574 10.282561 0.000000 6.286075 8.802247 7.087752 5.239083 7.535556 4.644188 6.901467 9.322428 8.765429 3.855078 9.777378 3.360737 5.609650 6.329805 3.415997 2.145094 10.580104 2.152341 1.083448 7.469757 9.673046 8.702299 10.254915 9.547711 8.721924 8.995093 10.505646 7.672802 4.314119 2.495738 11.434347 10.049875 11.048537 2.467577 0.000000 8.071301 2.089001 2.631245 6.188789 6.248927 5.151854 3.913274 7.862609 7.234006 7.085233 7.100955 6.525840 4.883279 6.858138 8.467141 7.480766 8.165485 9.213758 8.790929 2.661729 1.091640 8.355882 8.732808 6.912560 8.089736 6.271467 6.789605 5.243191 9.042308 7.354141 9.018664 8.628022 7.895442 10.284677 9.607424 0.000000 8.187135 2.018651 3.694643 6.623359 6.120287 6.046524 4.242335 7.211790 6.818328 7.733706 6.219273 7.414890 5.454250 6.985682 9.097345 8.522733 7.141641 10.013540 9.768237 3.233525 1.088210 7.835962 7.970098 6.376465 7.790399 5.526056 5.741049 5.111625 9.523048 8.535837 7.912722 7.753277 6.733525 11.062161 10.665972 1.791544 0.000000 8.039605 2.089028 2.631343 6.186562 6.270978 5.150869 3.914245 7.513682 7.221477 7.080776 6.513758 6.522612 4.882923 6.848643 8.461968 7.477809 7.314571 9.208912 8.786965 2.662238 1.091641 7.912420 8.418222 7.040024 8.185236 5.607967 6.323539 5.271928 9.035899 7.352404 8.242534 7.699888 6.881960 10.279291 9.603572 1.777440 1.791501 0.000000 5.465370 3.911949 1.987465 3.169423 4.921317 1.015138 2.685917 6.996293 6.367270 3.241289 6.799705 2.187163 2.053710 4.535142 4.524542 2.964821 7.821403 4.921870 4.307355 2.575734 4.595496 6.892955 8.072410 6.731792 6.901843 5.787411 7.163619 4.362964 5.392300 2.924176 8.815500 7.726040 7.944594 6.002915 5.100381 4.551793 5.623285 4.551283 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317240 0.2313138 0.1487128 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= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 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= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404301053300 -989.468703469327 -0.064402416027 -989.468639189596 0.000064279731 -989.469014725024 -0.000375535428 -989.469067741715 -0.000053016690 -989.469075053845 -0.000007312130 -989.469075564616 -0.000000510772 -989.469075612063 -0.000000047447 -989.469075619868 -0.000000007805 -989.469075620489 -0.000000000621 -989.469075620386 0.000000000104 -989.469075620 11 9.850553757753e+02 -5.683217214083e+03 2.020897136160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT9738.800S Wed Mar 16 03:27:52 2022 -19.16862 -19.10946 -19.10057 -14.39628 -14.38200 -14.33717 -14.31258 -10.32264 -10.31627 -10.31619 -10.23578 -10.23408 -10.22419 -10.20738 -10.19445 -10.18778 -10.18731 -10.18385 -10.16724 -10.16591 -10.15787 -1.11373 -1.08138 -1.04859 -1.01832 -0.94751 -0.93097 -0.92169 -0.86382 -0.79855 -0.76888 -0.76502 -0.73906 -0.72883 -0.69496 -0.65733 -0.64731 -0.63250 -0.60411 -0.59539 -0.57418 -0.55699 -0.54759 -0.54623 -0.52469 -0.50945 -0.49189 -0.48544 -0.48110 -0.46863 -0.46205 -0.45820 -0.45315 -0.44935 -0.43716 -0.43485 -0.42543 -0.42196 -0.41356 -0.39197 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34076 -0.33580 -0.33216 -0.32914 -0.31197 -0.30752 -0.29032 -0.27851 -0.26964 -0.25582 -0.23333 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03570 0.03668 0.04093 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06348 0.06758 0.06989 0.07455 0.07613 0.07920 0.08206 0.08775 0.09354 0.09572 0.10018 0.10760 0.11019 0.11164 0.11512 0.12262 0.12569 0.12805 0.13143 0.13373 0.13535 0.14004 0.14137 0.14688 0.14807 0.15267 0.15440 0.15717 0.15925 0.16489 0.16551 0.16803 0.17125 0.17421 0.17529 0.18043 0.18545 0.18661 0.18854 0.19125 0.19216 0.19394 0.19927 0.20023 0.20201 0.20476 0.20635 0.21111 0.21561 0.21741 0.21962 0.22416 0.22594 0.22896 0.23623 0.23792 0.24189 0.24306 0.24569 0.24798 0.25236 0.25447 0.25550 0.25972 0.26122 0.26636 0.27230 0.27606 0.27799 0.28178 0.28284 0.28448 0.29253 0.29322 0.29857 0.30089 0.30251 0.30661 0.30720 0.31197 0.31442 0.31945 0.32204 0.32913 0.33113 0.33509 0.33721 0.34067 0.34344 0.34567 0.34989 0.35450 0.35612 0.36127 0.36640 0.37198 0.37498 0.38120 0.38471 0.38957 0.39490 0.39812 0.40510 0.40856 0.41159 0.41626 0.41948 0.41984 0.42255 0.42514 0.43187 0.43544 0.44044 0.44414 0.44793 0.45057 0.45405 0.46270 0.46625 0.46924 0.47491 0.47530 0.48390 0.49199 0.49904 0.50226 0.50546 0.50931 0.51300 0.51697 0.52151 0.52425 0.52517 0.53234 0.53401 0.53757 0.54336 0.54603 0.55538 0.55975 0.56433 0.56560 0.57012 0.57327 0.57959 0.58396 0.58609 0.58856 0.59248 0.59842 0.60192 0.60376 0.61006 0.61503 0.61531 0.61943 0.62161 0.62578 0.62953 0.63173 0.63649 0.63655 0.64318 0.64679 0.65162 0.65540 0.65974 0.66336 0.66957 0.67668 0.67764 0.68297 0.68737 0.68979 0.69701 0.69961 0.70242 0.71004 0.71137 0.71557 0.71955 0.72458 0.72858 0.73028 0.73633 0.73941 0.74341 0.74563 0.75254 0.75343 0.76022 0.76664 0.77129 0.78061 0.78662 0.78954 0.79388 0.80441 0.80809 0.81163 0.81784 0.82087 0.83290 0.83619 0.84422 0.85057 0.85379 0.85428 0.85955 0.86754 0.87045 0.87543 0.87970 0.88602 0.89636 0.90052 0.90660 0.91781 0.92138 0.92250 0.92911 0.94302 0.95023 0.95798 0.96770 0.97107 0.97999 0.98491 0.99061 0.99329 1.00147 1.00409 1.00983 1.01214 1.02206 1.02312 1.02976 1.03063 1.04262 1.04381 1.04972 1.05536 1.06554 1.07060 1.07397 1.07960 1.08310 1.08733 1.09275 1.10011 1.10246 1.10358 1.10624 1.11152 1.12219 1.12858 1.13097 1.13547 1.14340 1.14820 1.15163 1.15410 1.15784 1.16421 1.17319 1.17484 1.18035 1.18297 1.18464 1.19347 1.20058 1.20274 1.21041 1.21646 1.21882 1.22392 1.22690 1.22911 1.23036 1.23669 1.24155 1.24355 1.25294 1.25914 1.26247 1.27141 1.27175 1.27435 1.27756 1.28395 1.29057 1.29523 1.29685 1.30621 1.31021 1.32012 1.32765 1.33204 1.33616 1.34622 1.34789 1.35124 1.35358 1.35586 1.36324 1.36985 1.37194 1.37435 1.38182 1.38554 1.39140 1.39769 1.40148 1.40493 1.41073 1.41954 1.42716 1.43362 1.43607 1.44138 1.44441 1.45333 1.46314 1.46410 1.47096 1.47365 1.47799 1.48568 1.49001 1.49296 1.49494 1.50534 1.50852 1.52165 1.52668 1.53374 1.53499 1.54696 1.55674 1.56469 1.57353 1.57705 1.59127 1.59350 1.60072 1.61555 1.61936 1.63223 1.63740 1.65099 1.65726 1.66812 1.67689 1.68093 1.69244 1.69907 1.71388 1.71858 1.72700 1.74882 1.76246 1.76737 1.77323 1.78110 1.78789 1.79495 1.80029 1.81700 1.82357 1.83447 1.84676 1.86380 1.87170 1.87914 1.88028 1.89662 1.90366 1.90726 1.91634 1.93243 1.93901 1.94992 1.95427 1.95888 1.96383 1.97832 1.98101 1.98391 1.99336 2.00656 2.01066 2.01303 2.01686 2.02592 2.03011 2.04386 2.04685 2.05236 2.05967 2.07162 2.08435 2.09833 2.10298 2.11009 2.12384 2.12907 2.13191 2.14503 2.16048 2.17956 2.19027 2.19225 2.20995 2.22008 2.23582 2.25735 2.27148 2.27423 2.30224 2.30634 2.32477 2.33147 2.34181 2.35283 2.36785 2.38085 2.39166 2.39703 2.41589 2.42280 2.42820 2.44037 2.46344 2.46842 2.47830 2.50484 2.52524 2.53831 2.54327 2.55972 2.57473 2.58902 2.59414 2.60339 2.61228 2.62137 2.64027 2.67484 2.69719 2.70239 2.71344 2.71567 2.72650 2.73653 2.74946 2.75331 2.76567 2.77269 2.78297 2.79230 2.80302 2.81214 2.82195 2.82568 2.83339 2.83646 2.84972 2.85534 2.86279 2.86837 2.87330 2.88045 2.89192 2.89540 2.89946 2.90379 2.90709 2.91218 2.91967 2.92267 2.93374 2.94102 2.94573 2.96020 2.96281 2.96855 2.97296 2.98351 2.99866 3.00945 3.01381 3.03255 3.04263 3.04696 3.04884 3.06041 3.07496 3.07932 3.08672 3.09133 3.10615 3.12599 3.13543 3.14751 3.15419 3.16694 3.17529 3.18254 3.19351 3.20495 3.20729 3.21301 3.22702 3.23799 3.23865 3.24723 3.25242 3.25446 3.26119 3.27167 3.27770 3.29209 3.29580 3.30990 3.31648 3.32464 3.33396 3.34102 3.34530 3.35104 3.35665 3.36886 3.37411 3.38564 3.39428 3.40663 3.41885 3.43590 3.44048 3.45321 3.46108 3.46688 3.47451 3.49953 3.50654 3.52052 3.52949 3.53309 3.54503 3.55950 3.56841 3.57583 3.58255 3.58880 3.59726 3.61300 3.61742 3.62612 3.62919 3.63099 3.65246 3.65455 3.66200 3.67513 3.68162 3.69019 3.69959 3.70825 3.71281 3.72590 3.73344 3.75391 3.76308 3.78331 3.78587 3.79280 3.80322 3.80922 3.82644 3.83430 3.85032 3.85377 3.86531 3.87227 3.88428 3.89059 3.89564 3.89829 3.90776 3.91433 3.92722 3.95684 3.97036 3.99381 4.00766 4.01849 4.03674 4.04051 4.04682 4.05742 4.08961 4.10486 4.11839 4.12133 4.12933 4.13808 4.14706 4.15311 4.16174 4.17068 4.19773 4.20701 4.21404 4.21943 4.22943 4.23701 4.24223 4.24824 4.27576 4.27889 4.28930 4.29387 4.29479 4.30721 4.31462 4.32029 4.32524 4.33234 4.33853 4.34637 4.35797 4.37190 4.37671 4.38038 4.38517 4.40276 4.41015 4.41241 4.42282 4.43395 4.44423 4.45402 4.46429 4.46645 4.47792 4.48019 4.48880 4.49670 4.50580 4.51361 4.53552 4.54632 4.55256 4.55571 4.57356 4.58118 4.60026 4.60525 4.62196 4.62576 4.63925 4.64929 4.66065 4.66705 4.68597 4.69430 4.70805 4.71912 4.73146 4.74821 4.76106 4.78140 4.78963 4.79516 4.80716 4.82517 4.83369 4.86452 4.87461 4.88327 4.90239 4.96184 4.97253 4.98742 4.99395 5.02443 5.06475 5.07991 5.08637 5.08897 5.11650 5.14466 5.14975 5.15499 5.16734 5.17447 5.21171 5.22165 5.24094 5.27279 5.28837 5.31394 5.32834 5.35409 5.37616 5.38618 5.39247 5.45753 5.47277 5.48472 5.52123 5.54397 5.55866 5.58367 5.59373 5.59734 5.63127 5.66029 5.66787 5.68907 5.70122 5.72323 5.73852 5.74795 5.75678 5.78903 5.79336 5.80074 5.82394 5.83897 5.84919 5.86934 5.89092 5.93873 5.96913 5.98339 6.00164 6.04086 6.08538 6.11623 6.16125 6.25907 6.29985 6.32022 6.33375 6.37080 6.43971 6.48628 6.55408 6.66932 6.73216 6.79946 6.92147 7.01705 7.07042 7.09282 7.10037 7.11802 7.15603 7.17325 7.19210 7.20084 7.21595 7.24237 7.25029 7.25543 7.28147 7.29402 7.31091 7.31376 7.33592 7.35205 7.35936 7.36395 7.37636 7.38276 7.38424 7.40487 7.41997 7.42657 7.47244 7.48339 7.49310 7.50374 7.52619 7.55973 7.57434 7.60743 7.62872 7.64327 7.66407 7.68453 7.71368 7.76298 7.82693 7.84639 7.90427 7.90581 7.93813 7.94052 7.94940 7.95768 7.96824 7.99730 8.02308 8.03752 8.08048 8.10709 8.11291 8.16726 8.18746 8.22066 8.22734 8.24452 8.27383 8.29552 8.35176 8.37467 8.38579 8.42514 8.51250 8.53026 8.56507 8.64968 8.67120 9.37386 10.37582 10.38571 10.42802 10.46912 10.52194 10.59753 10.62049 10.67153 10.73772 10.78107 10.86694 10.96207 11.06002 11.17606 11.19449 11.34035 11.35512 11.53121 11.54160 11.87450 14.38042 14.41234 14.42069 14.46711 14.52505 14.53223 14.55101 14.66459 14.69594 14.80186 14.91414 14.98774 15.08095 15.12441 15.21559 24.10904 24.23807 24.30674 24.37522 24.48168 24.53188 24.93313 25.03124 25.14475 25.19062 25.26388 25.39194 25.42424 25.80103 36.06785 36.18337 36.23361 36.38333 50.22390 50.47414 50.50329 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.755894 -0.487567 -0.703711 -1.039031 -0.693720 -1.003748 -1.094178 -0.049443 0.030873 0.363056 -0.370660 0.182102 1.458939 0.977229 0.064498 0.167632 -0.516023 -0.437036 -0.244907 1.066478 0.009779 0.164522 0.132809 0.145039 0.148038 0.198765 0.149141 0.360660 0.184685 0.145992 0.144715 0.146747 0.138836 0.134385 0.134215 0.151327 0.143603 0.152298 0.299555 -0.00000 -0.1271 1.5375 0.3089 1.5734 -108.1792 -126.0030 -126.2760 -0.5788 4.1122 -0.2551 11.9735 -5.8503 -6.1233 -0.5788 4.1122 -0.2551 21.6585 61.8056 -10.6185 -32.2233 12.8268 5.1991 -15.8095 11.4888 -4.1079 -2.6264 -5417.7191 -3568.8128 -598.0230 -62.9302 134.1750 -207.1818 -27.9729 3.9373 18.5380 -1385.6961 -1103.5650 -706.0865 40.4457 26.0616 3.6254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690756 RMSD=5.510e-09 Dipole=0.1318415,0.6031166,-0.0452176 Quadrupole=8.5008155,-4.1837846,-4.3170309,-1.6652612,3.4607466,-0.247576 PG=C01 [X(C14H18N4O3)] 0 -0.5401073689 -2.6785627942 0.3915751714 0 2.4817401807 2.7959973131 0.8024386927 0 0.4420824952 3.5643178497 0.2195788986 0 -0.7966555162 -0.3955349154 0.2600242196 0 1.238055114 -1.3590575431 0.9479293332 0 -1.4296260083 1.6986922202 -0.0846462099 0 0.8664291315 1.2900109715 0.5352812861 0 2.8547170957 -2.9144910924 -0.146598735 0 2.1695927869 -2.4657649032 1.1498107723 0 -2.1670293045 -0.4209634046 -0.0927458695 0 3.715710183 -1.8257636539 -0.7946956509 0 -2.5530793015 0.9109717817 -0.3049037938 0 -0.3632757769 0.9287680707 0.255580604 0 -0.0190440637 -1.5880711931 0.5342462694 0 -3.084372469 -1.4569703067 -0.2363772468 0 -3.8478955779 1.2579776399 -0.6628028433 0 4.3802971129 -2.2919299322 -2.0928165995 0 -4.3885359922 -1.1104932953 -0.5964621374 0 -4.7674849052 0.2194695508 -0.807067938 0 1.1816229677 2.6209854878 0.492067148 0 2.9453377215 4.1557146688 0.7953328774 0 2.0838649222 -3.2514583281 -0.8483206032 0 3.4759415625 -3.7895670026 0.0804629878 0 2.9136719109 -2.1286539491 1.8769338285 0 1.6183214894 -3.2970009522 1.5920860191 0 3.0971315443 -0.9446104389 -0.9976955185 0 4.4850865405 -1.501906061 -0.0823209816 0 1.5614537402 -0.3896865353 0.9487017214 0 -2.7874889447 -2.4809829614 -0.0767780686 0 -4.1273057729 2.2922113588 -0.8217314392 0 5.0310706334 -3.154317516 -1.9161044629 0 3.6299258433 -2.5905917495 -2.831636087 0 4.9891669648 -1.4998146823 -2.5371532337 0 -5.1229631775 -1.8980797403 -0.7158176496 0 -5.7889254652 0.4488948658 -1.0861437852 0 2.3937408925 4.7551811873 1.5220086934 0 3.9982439661 4.1022211748 1.0650159794 0 2.8256762028 4.598978664 -0.1950599843 0 -1.3126164026 2.7052460497 -0.1451747046