Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization benomyl CONF28 octanol EM64L-G16RevC.01 17-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 scrf=(smd,Solvent=n-Octanol) 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-3266879/Gau-7977.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266879/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF28 octanol 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 1.2161 1.3296 1.4226 1.2203 1.4039 1.3822 1.4238 1.4495 1.3296 1.0178 1.378 1.3423 1.0112 1.3032 1.3573 1.5234 1.5235 1.0945 1.0944 1.0911 1.0892 1.3931 1.3868 1.5207 1.0943 1.0948 1.3815 1.3901 1.0767 1.3874 1.0816 1.0921 1.0912 1.0921 1.392 1.0818 1.0817 1.0874 1.0911 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.2094 108.7784 123.3441 127.7746 121.5008 119.5645 117.5501 110.806 127.2116 121.9659 119.6824 113.5085 109.3767 107.8164 110.083 109.5191 106.2596 113.1708 107.0273 109.1874 110.048 110.4443 106.7072 106.2687 133.5042 120.2252 112.6964 109.9594 109.2049 109.1085 109.5183 106.1411 107.0742 130.2253 122.7006 107.0686 122.7858 130.1415 118.5256 125.519 115.9424 117.3481 122.4362 120.2153 116.9844 121.2494 121.7661 111.3646 111.4105 111.4713 107.4355 107.4675 107.4737 121.956 118.6037 119.4401 120.7842 119.5353 119.6806 122.5944 109.5863 127.8192 105.9227 111.889 111.9785 108.8322 108.8942 109.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.1519 178.7432 -178.5213 -60.0722 62.9061 -0.4793 -179.9584 -177.047 3.474 0.6611 -178.6725 177.0332 -2.3004 6.1301 -172.6321 -169.7575 11.4802 85.769 -152.8279 -37.6825 -80.4697 40.9334 156.0788 7.4104 -173.9257 173.9149 -7.4212 0.298 -179.681 178.8286 -1.1505 -0.5951 178.6721 -179.2156 0.0515 177.1081 -2.0586 -177.0585 2.8295 61.8887 -57.7975 -175.3544 -61.4734 178.8404 61.2834 -176.6102 63.7035 -53.8534 179.847 -58.188 57.897 -57.1784 64.7866 -179.1285 59.3026 -178.7324 -62.6474 0.1183 -179.9007 179.681 -0.338 179.8375 -0.3803 0.4162 -179.8016 60.7973 -179.2703 -59.2169 -61.647 58.2854 178.3388 -177.4298 -57.4974 62.556 179.961 0.0605 -0.0152 -179.9157 -0.1657 179.6654 -179.9529 -0.1219 0.2712 -179.6984 -179.8289 0.2016 -0.1847 179.7848 179.9856 -0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1701.7540269411 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= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.24D-07 NBFU= 568 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00433 0.00460 0.00466 0.00501 0.01367 0.01615 0.01711 0.01795 0.01970 0.02084 0.02138 0.02168 0.02207 0.02223 0.02229 0.02233 0.02245 0.02278 0.02296 0.02397 0.02590 0.02847 0.03082 0.03519 0.03610 0.04257 0.04810 0.04899 0.05308 0.05550 0.05592 0.05625 0.08394 0.08540 0.09650 0.10204 0.10726 0.12065 0.12238 0.12350 0.12937 0.14122 0.15733 0.15854 0.15999 0.16000 0.16000 0.16002 0.16008 0.16015 0.16042 0.16057 0.16187 0.21856 0.21957 0.22005 0.22101 0.22294 0.22645 0.23574 0.24251 0.24674 0.24760 0.25010 0.25041 0.25256 0.26200 0.29732 0.30085 0.30156 0.30639 0.33917 0.34268 0.34305 0.34313 0.34331 0.34573 0.34589 0.34652 0.34671 0.34683 0.34875 0.35099 0.35783 0.35790 0.35821 0.35882 0.36511 0.37528 0.39045 0.41006 0.43364 0.43667 0.44629 0.44878 0.45747 0.46517 0.46971 0.47916 0.48044 0.49762 0.50713 0.54727 0.55855 0.59723 0.61905 0.80194 0.82628 0.95293 0.98763 -2.89579208e-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 2.31738 2.55043 2.72639 2.32797 2.67786 2.63702 2.72472 2.76534 2.52569 1.93007 2.62346 2.55608 1.91607 2.48443 2.57603 2.89488 2.89411 2.07145 2.07248 2.06508 2.06160 2.64924 2.63053 2.89107 2.07119 2.07359 2.62193 2.64008 2.03699 2.63500 2.04686 2.06999 2.06825 2.07004 2.64519 2.04837 2.04819 2.05714 2.06285 2.06289 2.03001 1.89251 2.15859 2.23126 2.12253 2.09518 2.04272 1.93428 2.23546 2.11345 2.08444 1.98434 1.90061 1.88108 1.91784 1.91303 1.86273 1.97161 1.86256 1.89164 1.92541 1.92798 1.88130 1.85879 2.32260 2.10172 1.96612 1.91159 1.90447 1.90817 1.91390 1.85636 1.86848 2.27646 2.13823 1.87071 2.14891 2.26357 2.07173 2.19352 2.01781 2.04769 2.11896 2.11653 2.04234 2.11139 2.12946 1.93817 1.94415 1.94056 1.87976 1.87812 1.88017 2.12661 2.07174 2.08484 2.10978 2.08428 2.08912 2.13004 1.91571 2.23743 1.83756 1.93022 1.93036 1.92353 1.92396 1.91704 0.00144 -3.13923 3.14036 -1.06536 1.06232 0.00100 -3.12737 -3.09976 0.05506 -0.00271 3.13922 3.09586 -0.04540 0.08856 -3.03666 -3.00397 0.15399 1.46089 -2.70344 -0.68151 -1.44641 0.67244 2.69437 0.12667 -3.03260 3.04069 -0.11858 -0.00283 3.13306 3.13881 -0.00849 0.00344 -3.13852 -3.13819 0.00304 3.13334 -0.00783 3.14110 0.00050 1.08621 -0.99671 -3.07495 -1.05837 -3.14129 1.06366 -3.07278 1.12748 -0.95076 3.13802 -1.01748 1.00809 -1.01006 1.11761 -3.14000 1.03169 -3.12381 -1.09824 0.00104 -3.13540 3.13143 -0.00501 3.13127 -0.01130 0.00438 -3.13819 1.04805 -3.13997 -1.04266 -1.08156 1.01360 3.11092 -3.11053 -1.01537 1.08195 -3.13352 0.00624 0.00161 3.14137 -0.00069 3.14044 -3.14130 -0.00017 0.00216 -3.14119 -3.13758 0.00225 -0.00266 3.14070 3.13940 -0.00043 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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0.00018 0.00007 0.00008 0.00006 0.00010 0.00011 0.00009 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00000 -0.00019 -0.00021 -0.00004 -0.00005 0.00015 0.00014 -0.00003 -0.00001 -0.00006 -0.00007 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00004 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00006 0.00012 0.00011 0.00012 -0.00004 0.00001 0.00000 0.00004 0.00005 0.00006 0.00001 0.00002 0.00012 0.00012 0.00016 0.00016 0.00005 0.00006 0.00003 0.00007 0.00009 0.00006 -0.00004 -0.00005 -0.00006 -0.00007 0.00003 0.00000 -0.00020 -0.00023 -0.00005 -0.00005 0.00016 0.00016 -0.00002 -0.00002 -0.00007 -0.00008 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.31738 2.55044 2.72642 2.32797 2.67786 2.63699 2.72475 2.76533 2.52568 1.93007 2.62346 2.55609 1.91607 2.48445 2.57602 2.89487 2.89411 2.07145 2.07249 2.06509 2.06160 2.64925 2.63054 2.89106 2.07120 2.07360 2.62194 2.64008 2.03700 2.63500 2.04686 2.06999 2.06825 2.07005 2.64520 2.04837 2.04819 2.05714 2.06285 2.06288 2.03000 1.89252 2.15858 2.23125 2.12254 2.09517 2.04272 1.93427 2.23547 2.11345 2.08445 1.98435 1.90061 1.88108 1.91784 1.91303 1.86271 1.97163 1.86256 1.89164 1.92542 1.92799 1.88128 1.85879 2.32261 2.10172 1.96613 1.91159 1.90447 1.90816 1.91390 1.85634 1.86848 2.27647 2.13822 1.87072 2.14891 2.26356 2.07173 2.19353 2.01779 2.04769 2.11897 2.11652 2.04234 2.11139 2.12946 1.93818 1.94415 1.94057 1.87975 1.87812 1.88017 2.12661 2.07174 2.08484 2.10978 2.08429 2.08912 2.13003 1.91572 2.23744 1.83755 1.93021 1.93034 1.92354 1.92396 1.91706 0.00139 -3.13928 3.14048 -1.06525 1.06244 0.00097 -3.12736 -3.09976 0.05510 -0.00266 3.13928 3.09587 -0.04538 0.08868 -3.03654 -3.00381 0.15416 1.46094 -2.70338 -0.68147 -1.44635 0.67252 2.69443 0.12663 -3.03264 3.04063 -0.11865 -0.00280 3.13307 3.13860 -0.00871 0.00340 -3.13857 -3.13803 0.00319 3.13331 -0.00785 3.14103 0.00043 1.08620 -0.99673 -3.07495 -1.05839 -3.14132 1.06365 -3.07279 1.12746 -0.95076 3.13803 -1.01748 1.00808 -1.01005 1.11764 -3.13999 1.03169 -3.12382 -1.09826 0.00105 -3.13538 3.13140 -0.00502 3.13124 -0.01133 0.00440 -3.13817 1.04805 -3.13997 -1.04265 -1.08157 1.01360 3.11091 -3.11052 -1.01536 1.08196 -3.13350 0.00626 0.00160 3.14137 -0.00069 3.14044 -3.14131 -0.00018 0.00218 -3.14118 -3.13757 0.00226 -0.00267 3.14069 3.13939 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000663 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.759140e-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 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4634 1.3365 1.0213 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0954 1.0945 1.0954 1.3998 1.0839 1.0839 1.0886 1.0916 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 38 116.3109 108.4328 123.6779 127.8416 121.6121 120.0452 117.0395 110.8259 128.0826 121.0915 119.4295 113.6942 108.8968 107.7777 109.8841 109.6087 106.7266 112.9649 106.7169 108.3831 110.3179 110.4653 107.7908 106.5008 133.0754 120.4198 112.6504 109.526 109.1182 109.3299 109.6586 106.3614 107.0562 130.4317 122.5113 107.1839 123.1232 129.6929 118.7015 125.6792 115.6118 117.3238 121.4077 121.2685 117.0172 120.9737 122.009 111.0491 111.3915 111.186 107.7021 107.6085 107.7261 121.8457 118.7017 119.4526 120.8816 119.4205 119.6978 122.0424 109.7623 128.1953 105.2846 110.5934 110.6013 110.2103 110.2347 109.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0826 -179.8644 179.9293 -61.0408 60.8664 0.0574 -179.1849 -177.6032 3.1545 -0.1552 179.8643 177.3795 -2.601 5.0744 -173.9877 -172.1149 8.823 83.7029 -154.8959 -39.0476 -82.8735 38.5277 154.376 7.2578 -173.755 174.2187 -6.7941 -0.1621 179.5113 179.8403 -0.4863 0.1974 -179.8238 -179.8049 0.1739 179.527 -0.4488 179.9716 0.0288 62.2354 -57.1072 -176.1816 -60.6399 -179.9825 60.9431 -176.0576 64.5998 -54.4746 179.7956 -58.2975 57.7591 -57.8724 64.0345 -179.9089 59.1117 -178.9813 -62.9248 0.0598 -179.6455 179.418 -0.2873 179.4087 -0.6475 0.2512 -179.8051 60.0488 -179.907 -59.7398 -61.969 58.0752 178.2424 -178.2205 -58.1763 61.991 -179.5377 0.3574 0.092 179.9872 -0.0393 179.9339 -179.9831 -0.0099 0.124 -179.9769 -179.77 0.1291 -0.1525 179.9486 179.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0365977769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.155109 0.000000 6.265534 2.237116 0.000000 2.271573 4.549029 4.138443 0.000000 2.263984 4.262834 5.000507 2.334828 0.000000 4.434072 4.150203 2.698057 2.191227 4.154588 0.000000 4.156417 2.195452 2.315717 2.357919 2.685262 2.399069 0.000000 3.479525 5.519841 6.743523 4.433360 2.481832 6.219943 4.573480 0.000000 2.807948 5.168470 6.271445 3.695497 1.449464 5.593030 3.979923 1.523430 0.000000 2.780808 5.675268 4.784154 1.403920 3.646769 2.228682 3.511374 5.595001 4.908575 0.000000 4.532071 4.652303 6.138393 4.828535 3.044805 6.189550 4.255662 1.523470 2.548203 6.087556 0.000000 4.117517 5.461505 4.064291 2.237764 4.552398 1.378019 3.515242 6.579673 5.932613 1.393118 6.814749 0.000000 3.572501 3.417341 2.756518 1.382237 2.863174 1.342288 1.303208 4.958953 4.297841 2.265156 4.945240 2.239356 0.000000 1.216132 4.954357 5.130232 1.423819 1.329595 3.579303 2.960580 3.246517 2.425434 2.489123 3.973922 3.608369 2.519708 0.000000 2.867865 7.026845 6.159474 2.564184 4.452532 3.543653 4.844059 6.148840 5.491894 1.386850 6.884409 2.410251 3.635574 3.147317 0.000000 5.195220 6.647385 4.974822 3.566031 5.897858 2.503306 4.829742 7.872226 7.250204 2.434962 8.134381 1.381548 3.588893 4.871565 2.837870 0.000000 5.579903 5.659627 7.103931 5.981175 4.446849 7.228867 5.453333 2.534042 3.902137 7.121233 1.520715 7.812240 6.090723 5.183844 7.837864 9.059133 0.000000 4.241471 7.973184 6.780203 3.745353 5.802018 4.083196 5.850235 7.501753 6.878771 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3.591317 5.940236 2.520079 4.862333 7.911460 7.309176 2.445671 8.160374 1.387468 3.612664 4.914571 2.852624 0.000000 5.562823 5.978868 7.294556 5.996805 4.476177 7.283703 5.586927 2.547680 3.925490 7.120919 1.529888 7.834873 6.156027 5.187751 7.807375 9.075352 0.000000 4.279535 8.035349 6.813278 3.766695 5.842562 4.109003 5.890603 7.517593 6.936435 2.382200 8.179792 2.743329 4.593341 4.547223 1.397073 2.430490 9.043035 0.000000 5.267620 7.874783 6.318266 4.160937 6.453636 3.717343 5.890339 8.288598 7.702808 2.775010 8.744174 2.372140 4.583188 5.258065 2.444349 1.394385 9.610550 1.399773 0.000000 5.564817 1.349628 1.231906 3.618933 3.997330 2.852162 1.363178 5.743036 5.199579 4.576298 5.165621 4.204452 2.312549 4.360697 5.961694 5.356277 6.274988 6.809640 6.564387 0.000000 7.667028 1.442745 2.654406 5.926679 5.751575 5.142701 3.555178 7.012373 6.621404 6.947387 6.065591 6.523593 4.675026 6.446983 8.330159 7.578475 6.998024 9.172529 8.852749 2.372581 0.000000 3.000174 6.172789 7.026365 4.212234 2.749878 6.091596 4.854719 1.096162 2.153131 5.185786 2.165413 6.252796 4.946641 3.040647 5.567608 7.461034 2.779487 6.881848 7.715554 6.013936 7.517534 0.000000 4.205155 6.588698 7.892025 5.459311 3.414098 7.339094 5.687966 1.096712 2.139025 6.585862 2.162312 7.648553 6.066884 4.167400 7.011436 8.927506 2.785111 8.377445 9.232937 6.747344 7.865885 1.759640 0.000000 3.804133 5.014162 6.413451 4.399732 2.062900 6.110379 4.203938 2.168752 1.092793 5.707124 2.800116 6.620409 4.770187 3.269577 6.396386 7.974466 4.225576 7.778284 8.468672 5.222472 6.323499 3.063944 2.503631 0.000000 2.565043 6.174304 7.110754 4.018965 2.082909 6.103964 4.779652 2.169229 1.090949 5.059852 3.502361 6.237556 4.876312 2.612845 5.392144 7.484179 4.712494 6.780126 7.698110 6.034020 7.580305 2.497198 2.439105 1.764338 0.000000 4.286653 4.046340 5.260073 4.124054 2.733514 5.275634 3.435360 2.160748 2.798071 5.376705 1.096029 5.969683 4.089246 3.539037 6.292090 7.281346 2.156827 7.536584 7.966756 4.194796 5.245412 2.520535 3.066376 3.118152 3.807860 0.000000 5.197305 4.674155 6.383010 5.393567 3.404680 6.682919 4.548000 2.156464 2.788080 6.737179 1.097297 7.421142 5.397017 4.543566 7.596497 8.779257 2.161973 8.920015 9.442743 5.205588 5.752277 3.065824 2.503985 2.576544 3.767110 1.755822 0.000000 3.154940 3.291860 4.175449 2.458749 1.021349 3.796366 1.870896 3.013151 2.163606 3.874803 3.086315 4.496341 2.444598 2.017576 4.919079 5.882651 4.528706 6.196068 6.601264 3.060150 4.731091 3.396617 3.969885 2.380979 2.980057 2.512511 3.255081 0.000000 2.333874 7.522233 6.906930 2.923840 4.323019 4.402633 5.307159 5.735717 5.142566 2.159524 6.658488 3.409839 4.215819 3.004437 1.077931 3.930538 7.563215 2.162653 3.423107 6.514889 8.846139 5.096885 6.476069 6.055022 4.815903 6.232211 7.397947 4.956881 0.000000 6.242903 6.840296 4.891685 4.409776 6.719733 2.848145 5.261234 8.720589 8.132316 3.425968 8.830204 2.155257 4.132320 5.801529 3.935669 1.083150 9.723282 3.422473 2.172240 5.492089 7.542603 8.316001 9.765712 8.732525 8.387579 7.885700 9.404702 6.530478 5.013597 0.000000 5.319222 6.430265 7.445245 5.840458 4.651069 7.137410 5.758570 2.813481 4.245001 6.805712 2.178128 7.541161 6.116888 5.090352 7.377923 8.696668 1.095390 8.545226 9.137500 6.519957 7.489566 2.598507 3.150182 4.781016 4.916870 2.519384 3.078964 4.811895 7.123748 9.368469 0.000000 6.403059 5.796444 7.188035 6.521524 5.128110 7.527912 5.764343 3.501647 4.739204 7.661707 2.181714 8.214648 6.462018 5.889109 8.465086 9.441975 1.094471 9.653495 10.092639 6.227121 6.632707 3.787024 3.788895 4.908598 5.624943 2.499236 2.505515 4.979785 8.330351 9.991108 1.768283 0.000000 6.086513 6.849564 8.286347 6.807488 5.082761 8.243819 6.493496 2.813176 4.243571 7.936224 2.179865 8.747341 7.069194 5.843319 8.529313 9.996962 1.095420 9.799286 10.462011 7.220724 7.858907 3.135398 2.603959 4.450017 4.890449 3.076057 2.527126 5.246086 8.174166 10.691172 1.767993 1.768577 0.000000 4.790284 9.073050 7.895831 4.688903 6.600568 5.191298 6.903768 8.115307 7.567842 3.364704 8.897272 3.827219 5.622718 5.275879 2.140395 3.405329 9.703721 1.083948 2.150910 7.867697 10.235437 7.411721 8.896434 8.450207 7.285192 8.333473 9.673142 7.058879 2.477312 4.312412 9.149843 10.376499 10.396754 0.000000 6.291282 8.819354 7.131035 5.242882 7.536856 4.639953 6.901752 9.345259 8.777433 3.858702 9.797067 3.360286 5.606644 6.333886 3.417478 2.145648 10.621026 2.153455 1.083853 7.489180 9.724095 8.739780 10.281039 9.548241 8.746648 9.010209 10.510468 7.678112 4.308027 2.501049 10.107810 11.087538 11.478151 2.469723 0.000000 8.151022 2.023507 3.711415 6.618546 6.078019 6.085490 4.241138 7.064405 6.738731 7.746873 6.023064 7.448039 5.466398 6.945488 9.108578 8.562937 6.901626 10.035309 9.802531 3.244433 1.088590 7.691847 7.810062 6.298722 7.730621 5.347301 5.536726 5.072550 9.537716 8.580515 7.526747 6.462574 7.666718 11.081683 10.705854 0.000000 8.027843 2.093093 2.659103 6.209351 6.252399 5.216198 3.924319 7.385346 7.164891 7.127196 6.335435 6.588151 4.915194 6.832880 8.510319 7.552379 7.087298 9.269604 8.858591 2.681583 1.091613 7.783597 8.278825 6.985845 8.150672 5.440114 6.145082 5.255147 9.087536 7.429948 7.480124 6.620361 8.013696 10.339885 9.681474 1.788211 0.000000 8.073502 2.093204 2.657903 6.209297 6.233831 5.210823 3.922341 7.758293 7.192860 7.125020 6.941750 6.582915 4.912656 6.849105 8.505784 7.543650 7.969155 9.261936 8.849356 2.680483 1.091632 8.258266 8.621562 6.867477 8.077530 6.118848 6.619132 5.225559 9.084223 7.419122 8.445599 7.664744 8.821484 10.331418 9.670555 1.788492 1.786643 0.000000 5.464477 3.982691 2.071926 3.175462 4.943359 1.013941 2.719674 6.983279 6.387594 3.233036 6.770281 2.166062 2.067399 4.535773 4.509343 2.924913 7.779253 4.894679 4.270346 2.642234 4.694523 6.872203 8.062146 6.757952 6.938117 5.752941 7.139543 4.396200 5.390957 2.871515 7.680418 7.894412 8.778581 5.975710 5.059592 5.716756 4.665793 4.658592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400372 0.2285605 0.1488978 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. 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-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 -2.10105397e-02 1.01469829e+00 9.86127401e-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 -0.006709468 -0.016894411 -0.002576564 0.013230661 -0.004912914 0.003079055 -0.009534587 0.015737596 -0.004086515 -0.000256028 -0.003365553 0.000687149 0.003758061 0.002358144 0.003232236 -0.002988742 0.010525483 -0.002116008 0.008281701 -0.002300250 0.002327235 0.000344152 -0.002562796 -0.001390636 0.003576823 -0.005146943 0.004464723 -0.003800914 -0.003446160 -0.000374234 0.000438539 0.002567666 0.000232413 -0.004504293 0.002481137 -0.001404878 0.001844183 0.000614946 0.000518034 0.003907166 0.004959435 0.001662927 0.000028246 -0.005648435 0.000770726 -0.001894147 0.004587197 -0.000941317 0.001974148 -0.000184501 -0.002812778 -0.003544360 -0.003572486 -0.000391114 -0.004838708 0.001487278 -0.001285910 -0.004014920 -0.009518808 0.001101900 0.007472624 0.011019425 -0.000608938 -0.001390798 0.000311214 -0.000761615 0.001145079 -0.001256332 0.000417241 0.001435566 0.001155180 0.000802969 -0.001963959 -0.000631124 -0.000211311 -0.001181490 0.000731648 0.000078388 0.001013345 0.000337867 0.001516300 -0.000212101 0.002449437 -0.000834747 0.001927417 -0.000185090 0.000416061 0.000293903 0.001332181 -0.000065952 -0.001760428 -0.000621813 -0.001390106 0.001327689 0.001832200 -0.000745814 0.001223605 -0.001927947 0.000606504 -0.001145546 -0.001151430 -0.000047158 -0.001500783 0.000521446 -0.000311628 0.001206270 -0.001441388 0.000541316 -0.002011126 -0.001162644 -0.001278016 -0.002479373 -0.000768392 0.001063649 0.001302596 0.001689936 0.000116410 0.016894411 0.003931127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.421314199173 -989.421315217923 -0.000001018749 -989.421315213649 0.000000004274 -989.421315230125 -0.000000016476 -989.421315230456 -0.000000000332 -989.421315230534 -0.000000000078 -989.421315230543 -0.000000000009 -989.421315231 7 9.853138263153e+02 -5.683843379248e+03 2.021088512999e+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) PT35747.200S Thu Mar 17 18:14:30 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 -0.450015 -0.125379 -0.407777 -0.193675 -0.222362 -0.273233 -0.631812 -0.058798 -0.311239 1.054158 -0.143851 0.372306 0.413316 0.048204 -0.576603 -0.679815 -0.611254 -0.451477 -0.234031 0.232031 -0.143788 0.159976 0.148455 0.174798 0.183502 0.155298 0.144727 0.406378 0.176369 0.157950 0.143127 0.144299 0.140712 0.162140 0.163263 0.177663 0.172168 0.172323 0.411948 -0.00000 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02289 -0.94985 -0.93341 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 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0.25343 0.25869 0.26090 0.26304 0.26634 0.26830 0.26959 0.27383 0.27993 0.28537 0.28806 0.29113 0.29178 0.29505 0.29908 0.30315 0.30715 0.30996 0.31351 0.31686 0.31964 0.32229 0.32612 0.33028 0.33226 0.34104 0.34367 0.35291 0.35505 0.35818 0.35985 0.36339 0.37621 0.38359 0.39993 0.40131 0.40592 0.41542 0.41968 0.42906 0.43146 0.43698 0.44477 0.45026 0.45448 0.45889 0.46462 0.46935 0.48269 0.48847 0.50059 0.50968 0.51520 0.52155 0.52419 0.53158 0.53650 0.53995 0.54084 0.54932 0.56068 0.56544 0.57206 0.57489 0.57738 0.58248 0.59149 0.59756 0.60460 0.60993 0.61244 0.61840 0.63437 0.63662 0.64276 0.64640 0.65578 0.65863 0.66284 0.67053 0.67409 0.68454 0.69252 0.69657 0.70279 0.70728 0.71158 0.71446 0.71595 0.72287 0.72837 0.73192 0.74045 0.74458 0.75159 0.75578 0.75890 0.76883 0.77079 0.77422 0.78269 0.79845 0.80253 0.82105 0.82724 0.83779 0.84463 0.85801 0.86459 0.87019 0.88870 0.89320 0.90233 0.90418 0.92092 0.92389 0.93017 0.93594 0.95231 0.95987 0.97278 0.97883 0.98892 0.99351 1.00242 1.00460 1.01099 1.01754 1.02008 1.02939 1.03786 1.05566 1.06306 1.07321 1.07883 1.08541 1.08923 1.09163 1.10463 1.11832 1.12497 1.12863 1.14328 1.15112 1.15629 1.16228 1.16848 1.17382 1.17978 1.20159 1.21022 1.22707 1.25104 1.26036 1.28237 1.28777 1.29410 1.30591 1.31383 1.33540 1.34815 1.36786 1.37338 1.37927 1.38667 1.40429 1.41833 1.43088 1.44586 1.45281 1.47103 1.47312 1.49681 1.50995 1.51414 1.52589 1.53497 1.54297 1.55138 1.55459 1.55669 1.56275 1.56617 1.57265 1.57536 1.58000 1.59263 1.59383 1.61160 1.61967 1.62854 1.63209 1.64250 1.65629 1.66368 1.67056 1.67683 1.68518 1.68968 1.70408 1.71003 1.71354 1.71685 1.72980 1.73836 1.74509 1.74821 1.75494 1.76362 1.77268 1.78798 1.80302 1.81070 1.82041 1.83763 1.84562 1.86663 1.86912 1.87553 1.88019 1.88829 1.89609 1.90078 1.90130 1.92122 1.92349 1.93321 1.95084 1.95967 1.98374 1.99235 2.01123 2.01942 2.03014 2.04298 2.05889 2.07382 2.09240 2.10348 2.11121 2.11719 2.12665 2.13215 2.15132 2.17602 2.18547 2.19728 2.20565 2.20996 2.22378 2.23307 2.24213 2.27196 2.28030 2.31163 2.32142 2.33221 2.34501 2.36965 2.39575 2.40050 2.40991 2.42246 2.43097 2.44013 2.44925 2.46758 2.47661 2.48850 2.49911 2.51963 2.52866 2.53703 2.53846 2.54308 2.54764 2.55084 2.56849 2.58930 2.59661 2.61397 2.61674 2.62792 2.63778 2.64528 2.66409 2.67337 2.67936 2.70163 2.70545 2.71798 2.72519 2.73130 2.73538 2.74305 2.74808 2.76800 2.77324 2.78000 2.79017 2.80014 2.81051 2.81429 2.81827 2.82778 2.83055 2.84984 2.85770 2.86296 2.87190 2.87968 2.88639 2.89318 2.91205 2.91959 2.93287 2.93515 2.95288 2.95588 2.98800 3.00087 3.00229 3.01214 3.02972 3.04668 3.04928 3.06649 3.07581 3.11840 3.12826 3.20640 3.21633 3.25176 3.26122 3.30958 3.32096 3.34900 3.35154 3.36390 3.40584 3.41670 3.43964 3.46670 3.48999 3.52922 3.54890 3.57132 3.60469 3.63483 3.64407 3.67467 3.71447 3.76052 3.78403 3.79330 3.81749 3.82447 3.83284 3.85392 3.86703 3.87968 3.89553 3.89870 3.92265 3.94591 3.96946 3.97786 4.03623 4.03905 4.06679 4.10221 4.12244 4.12721 4.21789 4.22520 4.35865 4.46701 4.70708 4.78442 4.83885 4.89051 4.95442 4.98091 5.04111 5.08081 5.09753 5.17766 5.26207 5.32884 5.34664 5.43721 5.70774 5.82109 5.88810 23.62069 23.82184 23.85587 23.87676 23.89162 23.90976 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52324 35.64385 35.70057 35.73063 49.92211 50.00713 50.04637 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 -0.448860 -0.143391 -0.405124 -0.178426 -0.241543 -0.280977 -0.617260 -0.053238 -0.307702 1.021977 -0.150848 0.386475 0.358404 0.062817 -0.540055 -0.673075 -0.614753 -0.460722 -0.229722 0.216959 -0.128636 0.160351 0.149152 0.176908 0.184975 0.155534 0.145153 0.414855 0.179181 0.160393 0.143621 0.145357 0.141971 0.164941 0.165811 0.179270 0.173737 0.172882 0.413608 -0.00000 5.05130656e-02 9.75242441e-01 1.51376462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1284 2.4788 0.3848 2.5118 -100.8657 -127.9895 -126.5383 1.5164 5.8581 0.0716 17.5988 -9.5250 -8.0738 1.5164 5.8581 0.0716 37.9300 70.4275 -10.6802 -41.1674 21.2019 7.4447 -17.1181 11.6514 -5.5827 -2.0694 -5279.6668 -3519.0786 -590.5284 -77.7611 170.5278 -225.3594 -37.0498 8.9844 18.2311 -1306.4763 -1112.6591 -688.3531 52.7711 39.4352 3.8763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4213152 5.152E-9 5.585E-6 12.4150248,-6.5491441,-5.8658806,-3.5010362,4.5334046,-0.6382303 C01 [X(C14H18N4O3)] 0.0523354 0.9843187 -0.0702988 0.000002159 0.000005032 -0.000002718 0.000007675 -0.000000638 0.000004723 -0.000001604 0.000011975 -0.000001492 -0.000001319 0.000029336 -0.000003137 -0.000001260 -0.000002787 0.000001448 -0.000005462 0.000008118 0.000006563 0.000013847 0.000006892 -0.000000473 -0.000002096 0.000001826 0.000004659 -0.000003116 0.000002212 -0.000007550 -0.000000121 -0.000002441 -0.000003185 -0.000000388 -0.000005993 -0.000001787 0.000003342 0.000004000 -0.000003188 -0.000012258 -0.000024034 0.000000445 0.000003124 -0.000019262 0.000003076 -0.000002082 0.000002411 -0.000002500 -0.000003458 0.000000950 -0.000000913 -0.000002134 -0.000000036 0.000004430 0.000002320 -0.000002768 -0.000001071 0.000000283 0.000010710 -0.000003157 -0.000001401 -0.000017852 0.000003292 0.000002555 0.000002877 0.000002480 -0.000001702 -0.000002205 -0.000001434 -0.000001796 -0.000003142 -0.000000390 -0.000001632 -0.000002443 0.000002552 -0.000003527 -0.000002668 0.000001371 -0.000000169 0.000000006 0.000000965 0.000000082 -0.000001141 0.000002092 -0.000000401 0.000000755 0.000000281 -0.000002542 0.000001675 -0.000002535 0.000001900 0.000003392 -0.000001232 -0.000000557 -0.000001155 -0.000000473 0.000001275 -0.000001275 0.000000849 -0.000000243 -0.000002998 0.000000702 -0.000001395 0.000003849 -0.000003274 0.000000532 0.000003449 -0.000003062 0.000002862 -0.000002490 0.000003209 0.000003223 -0.000002066 0.000002252 0.000002265 -0.000002428 0.000003051 0.000003214 0.000000355 -0.000004869 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-ESTREMERA PAULAPLA Optimization benomyl CONF28 octanol 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 CONF28 octanol 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/octanol/CONF28/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 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4634 1.3365 1.0213 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0954 1.0945 1.0954 1.3998 1.0839 1.0839 1.0886 1.0916 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 38 116.3109 108.4328 123.6779 127.8416 121.6121 120.0452 117.0395 110.8259 128.0826 121.0915 119.4295 113.6942 108.8968 107.7777 109.8841 109.6087 106.7266 112.9649 106.7169 108.3831 110.3179 110.4653 107.7908 106.5008 133.0754 120.4198 112.6504 109.526 109.1182 109.3299 109.6586 106.3614 107.0562 130.4317 122.5113 107.1839 123.1232 129.6929 118.7015 125.6792 115.6118 117.3238 121.4077 121.2685 117.0172 120.9737 122.009 111.0491 111.3915 111.186 107.7021 107.6085 107.7261 121.8457 118.7017 119.4526 120.8816 119.4205 119.6978 122.0424 109.7623 128.1953 105.2846 110.5934 110.6013 110.2103 110.2347 109.8385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0826 -179.8644 179.9293 -61.0408 60.8664 0.0574 -179.1849 -177.6032 3.1545 -0.1552 179.8643 177.3795 -2.601 5.0744 -173.9877 -172.1149 8.823 83.7029 -154.8959 -39.0476 -82.8735 38.5277 154.376 7.2578 -173.755 174.2187 -6.7941 -0.1621 179.5113 179.8403 -0.4863 0.1974 -179.8238 -179.8049 0.1739 179.527 -0.4488 179.9716 0.0288 62.2354 -57.1072 -176.1816 -60.6399 -179.9825 60.9431 -176.0576 64.5998 -54.4746 179.7956 -58.2975 57.7591 -57.8724 64.0345 -179.9089 59.1117 -178.9813 -62.9248 0.0598 -179.6455 179.418 -0.2873 179.4087 -0.6475 0.2512 -179.8051 60.0488 -179.907 -59.7398 -61.969 58.0752 178.2424 -178.2205 -58.1763 61.991 -179.5377 0.3574 0.092 179.9872 -0.0393 179.9339 -179.9831 -0.0099 0.124 -179.9769 -179.77 0.1291 -0.1525 179.9486 179.8744 -0.0244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00230 0.00284 0.00292 0.00365 0.00431 0.00470 0.00515 0.00997 0.01176 0.01236 0.01567 0.01602 0.01673 0.01708 0.01891 0.01988 0.02400 0.02556 0.02798 0.02974 0.03050 0.03403 0.03433 0.03607 0.03781 0.03794 0.03925 0.04299 0.04514 0.04551 0.04852 0.05620 0.07039 0.07303 0.08268 0.08295 0.08398 0.09516 0.09889 0.10639 0.10798 0.11744 0.11860 0.12039 0.12148 0.12192 0.12375 0.12627 0.13575 0.13757 0.15772 0.16367 0.17533 0.18600 0.18726 0.18759 0.19204 0.19301 0.19452 0.21284 0.22062 0.22131 0.22347 0.23234 0.23724 0.24286 0.24756 0.27063 0.27553 0.28012 0.29069 0.30609 0.31255 0.32100 0.32331 0.32489 0.32725 0.32818 0.32953 0.33196 0.33349 0.33402 0.33659 0.33690 0.33967 0.34466 0.35369 0.35620 0.35715 0.35730 0.36001 0.36773 0.37352 0.37898 0.39585 0.40032 0.41263 0.41719 0.45054 0.45691 0.46448 0.48285 0.49367 0.50286 0.51528 0.53482 0.72289 0.75801 0.77117 0.83074 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00017977 0.00000005 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 2.31738 2.55043 2.72639 2.32797 2.67786 2.63702 2.72472 2.76534 2.52569 1.93007 2.62346 2.55608 1.91607 2.48443 2.57603 2.89488 2.89411 2.07145 2.07248 2.06508 2.06160 2.64924 2.63053 2.89107 2.07119 2.07359 2.62193 2.64008 2.03699 2.63500 2.04686 2.06999 2.06825 2.07004 2.64519 2.04837 2.04819 2.05714 2.06285 2.06289 2.03001 1.89251 2.15859 2.23126 2.12253 2.09518 2.04272 1.93428 2.23546 2.11345 2.08444 1.98434 1.90061 1.88108 1.91784 1.91303 1.86273 1.97161 1.86256 1.89164 1.92541 1.92798 1.88130 1.85879 2.32260 2.10172 1.96612 1.91159 1.90447 1.90817 1.91390 1.85636 1.86848 2.27646 2.13823 1.87071 2.14891 2.26357 2.07173 2.19352 2.01781 2.04769 2.11896 2.11653 2.04234 2.11139 2.12946 1.93817 1.94415 1.94056 1.87976 1.87812 1.88017 2.12661 2.07174 2.08484 2.10978 2.08428 2.08912 2.13004 1.91571 2.23743 1.83756 1.93022 1.93036 1.92353 1.92396 1.91704 0.00144 -3.13923 3.14036 -1.06536 1.06232 0.00100 -3.12737 -3.09976 0.05506 -0.00271 3.13922 3.09586 -0.04540 0.08856 -3.03666 -3.00397 0.15399 1.46089 -2.70344 -0.68151 -1.44641 0.67244 2.69437 0.12667 -3.03260 3.04069 -0.11858 -0.00283 3.13306 3.13881 -0.00849 0.00344 -3.13852 -3.13819 0.00304 3.13334 -0.00783 3.14110 0.00050 1.08621 -0.99671 -3.07495 -1.05837 -3.14129 1.06366 -3.07278 1.12748 -0.95076 3.13802 -1.01748 1.00809 -1.01006 1.11761 -3.14000 1.03169 -3.12381 -1.09824 0.00104 -3.13540 3.13143 -0.00501 3.13127 -0.01130 0.00438 -3.13819 1.04805 -3.13997 -1.04266 -1.08156 1.01360 3.11092 -3.11053 -1.01537 1.08195 -3.13352 0.00624 0.00161 3.14137 -0.00069 3.14044 -3.14130 -0.00017 0.00216 -3.14119 -3.13758 0.00225 -0.00266 3.14070 3.13940 -0.00043 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00005 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00007 0.00006 0.00008 0.00007 0.00020 0.00021 0.00018 0.00019 -0.00004 -0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00006 -0.00007 -0.00012 -0.00013 0.00006 -0.00000 -0.00042 -0.00049 -0.00008 -0.00007 0.00037 0.00038 -0.00004 -0.00006 -0.00019 -0.00020 -0.00001 -0.00003 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00003 0.00004 0.00003 -0.00002 0.00004 -0.00006 -0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00005 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00007 0.00006 0.00008 0.00007 0.00020 0.00021 0.00018 0.00019 -0.00004 -0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00006 -0.00007 -0.00012 -0.00013 0.00006 -0.00000 -0.00042 -0.00049 -0.00008 -0.00007 0.00037 0.00038 -0.00004 -0.00006 -0.00019 -0.00020 -0.00001 -0.00003 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00003 0.00004 0.00003 -0.00002 0.00004 -0.00006 -0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 2.31736 2.55046 2.72640 2.32799 2.67787 2.63696 2.72480 2.76533 2.52568 1.93008 2.62346 2.55610 1.91607 2.48447 2.57601 2.89487 2.89411 2.07145 2.07249 2.06508 2.06160 2.64925 2.63054 2.89106 2.07120 2.07360 2.62194 2.64008 2.03700 2.63500 2.04686 2.06999 2.06825 2.07005 2.64520 2.04837 2.04819 2.05714 2.06285 2.06288 2.03000 1.89252 2.15857 2.23126 2.12252 2.09519 2.04272 1.93426 2.23548 2.11344 2.08444 1.98435 1.90062 1.88107 1.91784 1.91303 1.86272 1.97164 1.86256 1.89163 1.92542 1.92798 1.88128 1.85878 2.32261 2.10173 1.96613 1.91159 1.90447 1.90817 1.91391 1.85634 1.86848 2.27647 2.13822 1.87072 2.14891 2.26355 2.07173 2.19354 2.01778 2.04769 2.11897 2.11653 2.04234 2.11139 2.12946 1.93818 1.94415 1.94057 1.87975 1.87812 1.88017 2.12661 2.07174 2.08483 2.10978 2.08429 2.08911 2.13001 1.91572 2.23745 1.83756 1.93021 1.93035 1.92353 1.92396 1.91705 0.00141 -3.13927 3.14036 -1.06537 1.06232 0.00097 -3.12734 -3.09980 0.05507 -0.00264 3.13928 3.09594 -0.04533 0.08876 -3.03645 -3.00379 0.15418 1.46085 -2.70347 -0.68156 -1.44639 0.67248 2.69438 0.12661 -3.03267 3.04057 -0.11871 -0.00277 3.13306 3.13838 -0.00898 0.00336 -3.13859 -3.13782 0.00341 3.13329 -0.00789 3.14091 0.00030 1.08620 -0.99674 -3.07495 -1.05839 -3.14133 1.06364 -3.07279 1.12746 -0.95076 3.13806 -1.01744 1.00812 -1.01001 1.11767 -3.13996 1.03173 -3.12378 -1.09822 0.00102 -3.13536 3.13137 -0.00502 3.13123 -0.01135 0.00440 -3.13818 1.04809 -3.13993 -1.04262 -1.08153 1.01364 3.11095 -3.11049 -1.01532 1.08199 -3.13346 0.00630 0.00159 3.14135 -0.00069 3.14044 -3.14131 -0.00018 0.00218 -3.14117 -3.13756 0.00227 -0.00267 3.14069 3.13939 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000873 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.242172e-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 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4634 1.3365 1.0213 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0954 1.0945 1.0954 1.3998 1.0839 1.0839 1.0886 1.0916 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 38 116.3109 108.4328 123.6779 127.8416 121.6121 120.0452 117.0395 110.8259 128.0826 121.0915 119.4295 113.6942 108.8968 107.7777 109.8841 109.6087 106.7266 112.9649 106.7169 108.3831 110.3179 110.4653 107.7908 106.5008 133.0754 120.4198 112.6504 109.526 109.1182 109.3299 109.6586 106.3614 107.0562 130.4317 122.5113 107.1839 123.1232 129.6929 118.7015 125.6792 115.6118 117.3238 121.4077 121.2685 117.0172 120.9737 122.009 111.0491 111.3915 111.186 107.7021 107.6085 107.7261 121.8457 118.7017 119.4526 120.8816 119.4205 119.6978 122.0424 109.7623 128.1953 105.2846 110.5934 110.6013 110.2103 110.2347 109.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0826 -179.8644 179.9293 -61.0408 60.8664 0.0574 -179.1849 -177.6032 3.1545 -0.1552 179.8643 177.3795 -2.601 5.0744 -173.9877 -172.1149 8.823 83.7029 -154.8959 -39.0476 -82.8735 38.5277 154.376 7.2578 -173.755 174.2187 -6.7941 -0.1621 179.5113 179.8403 -0.4863 0.1974 -179.8238 -179.8049 0.1739 179.527 -0.4488 179.9716 0.0288 62.2354 -57.1072 -176.1816 -60.6399 -179.9825 60.9431 -176.0576 64.5998 -54.4746 179.7956 -58.2975 57.7591 -57.8724 64.0345 -179.9089 59.1117 -178.9813 -62.9248 0.0598 -179.6455 179.418 -0.2873 179.4087 -0.6475 0.2512 -179.8051 60.0488 -179.907 -59.7398 -61.969 58.0752 178.2424 -178.2205 -58.1763 61.991 -179.5377 0.3574 0.092 179.9872 -0.0393 179.9339 -179.9831 -0.0099 0.124 -179.9769 -179.77 0.1291 -0.1525 179.9486 179.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1688.0565294691 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 -0.0363865729 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.240229 0.000000 6.332360 2.259043 0.000000 2.298064 4.599997 4.171974 0.000000 2.280797 4.311491 5.043734 2.351882 0.000000 4.483559 4.179624 2.704566 2.211823 4.185804 0.000000 4.208427 2.218981 2.335087 2.383431 2.709187 2.414441 0.000000 3.472144 5.692533 6.858558 4.453881 2.497482 6.269852 4.656754 0.000000 2.833399 5.231614 6.329986 3.728359 1.463353 5.639364 4.017416 1.531903 0.000000 2.820253 5.728533 4.811126 1.417064 3.679706 2.243743 3.541688 5.618268 4.958431 0.000000 4.525464 4.892974 6.281076 4.844609 3.067705 6.235717 4.358804 1.531497 2.564723 6.098671 0.000000 4.166396 5.504903 4.080196 2.258750 4.589501 1.388275 3.542072 6.618203 5.986123 1.401917 6.842271 0.000000 3.612993 3.451353 2.776544 1.395452 2.882997 1.352620 1.314705 5.007561 4.333057 2.281636 4.996364 2.256573 0.000000 1.226305 5.021257 5.183379 1.441862 1.336535 3.617533 2.999080 3.249518 2.445011 2.520526 3.978585 3.647812 2.548520 0.000000 2.899064 7.086030 6.191411 2.576853 4.485649 3.564898 4.878777 6.157159 5.542446 1.392018 6.877278 2.424725 3.656346 3.173171 0.000000 5.246557 6.694151 4.992768 3.591317 5.940236 2.520079 4.862333 7.911460 7.309176 2.445671 8.160374 1.387468 3.612664 4.914571 2.852624 0.000000 5.562823 5.978868 7.294556 5.996805 4.476177 7.283703 5.586927 2.547680 3.925490 7.120919 1.529888 7.834873 6.156027 5.187751 7.807375 9.075352 0.000000 4.279535 8.035349 6.813278 3.766695 5.842562 4.109003 5.890603 7.517593 6.936435 2.382200 8.179792 2.743329 4.593341 4.547223 1.397073 2.430490 9.043035 0.000000 5.267620 7.874783 6.318266 4.160937 6.453636 3.717343 5.890339 8.288598 7.702808 2.775010 8.744174 2.372140 4.583188 5.258065 2.444349 1.394385 9.610550 1.399773 0.000000 5.564817 1.349628 1.231906 3.618933 3.997330 2.852162 1.363178 5.743036 5.199579 4.576298 5.165621 4.204452 2.312549 4.360697 5.961694 5.356277 6.274988 6.809640 6.564387 0.000000 7.667028 1.442745 2.654406 5.926679 5.751575 5.142701 3.555178 7.012373 6.621404 6.947387 6.065591 6.523593 4.675026 6.446983 8.330159 7.578475 6.998024 9.172529 8.852749 2.372581 0.000000 3.000174 6.172789 7.026365 4.212234 2.749878 6.091596 4.854719 1.096162 2.153131 5.185786 2.165413 6.252796 4.946641 3.040647 5.567608 7.461034 2.779487 6.881848 7.715554 6.013936 7.517534 0.000000 4.205155 6.588698 7.892025 5.459311 3.414098 7.339094 5.687966 1.096712 2.139025 6.585862 2.162312 7.648553 6.066884 4.167400 7.011436 8.927506 2.785111 8.377445 9.232937 6.747344 7.865885 1.759640 0.000000 3.804133 5.014162 6.413451 4.399732 2.062900 6.110379 4.203938 2.168752 1.092793 5.707124 2.800116 6.620409 4.770187 3.269577 6.396386 7.974466 4.225576 7.778284 8.468672 5.222472 6.323499 3.063944 2.503631 0.000000 2.565043 6.174304 7.110754 4.018965 2.082909 6.103964 4.779652 2.169229 1.090949 5.059852 3.502361 6.237556 4.876312 2.612845 5.392144 7.484179 4.712494 6.780126 7.698110 6.034020 7.580305 2.497198 2.439105 1.764338 0.000000 4.286653 4.046340 5.260073 4.124054 2.733514 5.275634 3.435360 2.160748 2.798071 5.376705 1.096029 5.969683 4.089246 3.539037 6.292090 7.281346 2.156827 7.536584 7.966756 4.194796 5.245412 2.520535 3.066376 3.118152 3.807860 0.000000 5.197305 4.674155 6.383010 5.393567 3.404680 6.682919 4.548000 2.156464 2.788080 6.737179 1.097297 7.421142 5.397017 4.543566 7.596497 8.779257 2.161973 8.920015 9.442743 5.205588 5.752277 3.065824 2.503985 2.576544 3.767110 1.755822 0.000000 3.154940 3.291860 4.175449 2.458749 1.021349 3.796366 1.870896 3.013151 2.163606 3.874803 3.086315 4.496341 2.444598 2.017576 4.919079 5.882651 4.528706 6.196068 6.601264 3.060150 4.731091 3.396617 3.969885 2.380979 2.980057 2.512511 3.255081 0.000000 2.333874 7.522233 6.906930 2.923840 4.323019 4.402633 5.307159 5.735717 5.142566 2.159524 6.658488 3.409839 4.215819 3.004437 1.077931 3.930538 7.563215 2.162653 3.423107 6.514889 8.846139 5.096885 6.476069 6.055022 4.815903 6.232211 7.397947 4.956881 0.000000 6.242903 6.840296 4.891685 4.409776 6.719733 2.848145 5.261234 8.720589 8.132316 3.425968 8.830204 2.155257 4.132320 5.801529 3.935669 1.083150 9.723282 3.422473 2.172240 5.492089 7.542603 8.316001 9.765712 8.732525 8.387579 7.885700 9.404702 6.530478 5.013597 0.000000 5.319222 6.430265 7.445245 5.840458 4.651069 7.137410 5.758570 2.813481 4.245001 6.805712 2.178128 7.541161 6.116888 5.090352 7.377923 8.696668 1.095390 8.545226 9.137500 6.519957 7.489566 2.598507 3.150182 4.781016 4.916870 2.519384 3.078964 4.811895 7.123748 9.368469 0.000000 6.403059 5.796444 7.188035 6.521524 5.128110 7.527912 5.764343 3.501647 4.739204 7.661707 2.181714 8.214648 6.462018 5.889109 8.465086 9.441975 1.094471 9.653495 10.092639 6.227121 6.632707 3.787024 3.788895 4.908598 5.624943 2.499236 2.505515 4.979785 8.330351 9.991108 1.768283 0.000000 6.086513 6.849564 8.286347 6.807488 5.082761 8.243819 6.493496 2.813176 4.243571 7.936224 2.179865 8.747341 7.069194 5.843319 8.529313 9.996962 1.095420 9.799286 10.462011 7.220724 7.858907 3.135398 2.603959 4.450017 4.890449 3.076057 2.527126 5.246086 8.174166 10.691172 1.767993 1.768577 0.000000 4.790284 9.073050 7.895831 4.688903 6.600568 5.191298 6.903768 8.115307 7.567842 3.364704 8.897272 3.827219 5.622718 5.275879 2.140395 3.405329 9.703721 1.083948 2.150910 7.867697 10.235437 7.411721 8.896434 8.450207 7.285192 8.333473 9.673142 7.058879 2.477312 4.312412 9.149843 10.376499 10.396754 0.000000 6.291282 8.819354 7.131035 5.242882 7.536856 4.639953 6.901752 9.345259 8.777433 3.858702 9.797067 3.360286 5.606644 6.333886 3.417478 2.145648 10.621026 2.153455 1.083853 7.489180 9.724095 8.739780 10.281039 9.548241 8.746648 9.010209 10.510468 7.678112 4.308027 2.501049 10.107810 11.087538 11.478151 2.469723 0.000000 8.151022 2.023507 3.711415 6.618546 6.078019 6.085490 4.241138 7.064405 6.738731 7.746873 6.023064 7.448039 5.466398 6.945488 9.108578 8.562937 6.901626 10.035309 9.802531 3.244433 1.088590 7.691847 7.810062 6.298722 7.730621 5.347301 5.536726 5.072550 9.537716 8.580515 7.526747 6.462574 7.666718 11.081683 10.705854 0.000000 8.027843 2.093093 2.659103 6.209351 6.252399 5.216198 3.924319 7.385346 7.164891 7.127196 6.335435 6.588151 4.915194 6.832880 8.510319 7.552379 7.087298 9.269604 8.858591 2.681583 1.091613 7.783597 8.278825 6.985845 8.150672 5.440114 6.145082 5.255147 9.087536 7.429948 7.480124 6.620361 8.013696 10.339885 9.681474 1.788211 0.000000 8.073502 2.093204 2.657903 6.209297 6.233831 5.210823 3.922341 7.758293 7.192860 7.125020 6.941750 6.582915 4.912656 6.849105 8.505784 7.543650 7.969155 9.261936 8.849356 2.680483 1.091632 8.258266 8.621562 6.867477 8.077530 6.118848 6.619132 5.225559 9.084223 7.419122 8.445599 7.664744 8.821484 10.331418 9.670555 1.788492 1.786643 0.000000 5.464477 3.982691 2.071926 3.175462 4.943359 1.013941 2.719674 6.983279 6.387594 3.233036 6.770281 2.166062 2.067399 4.535773 4.509343 2.924913 7.779253 4.894679 4.270346 2.642234 4.694523 6.872203 8.062146 6.757952 6.938117 5.752941 7.139543 4.396200 5.390957 2.871515 7.680418 7.894412 8.778581 5.975710 5.059592 5.716756 4.665793 4.658592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400372 0.2285605 0.1488978 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-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 -989.421315230591 -989.421315231 1 9.853138270715e+02 -5.683843374151e+03 2.021088507146e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 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= 2.87D+02 9.01D+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= 4.16D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.32D-01 7.53D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.48D-03 3.03D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 3.12D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.85D-09 4.32D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.02D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.66D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.331 -42.069 319.408 29.451 14.600 184.776 378.179 -38.306 348.214 36.413 17.356 204.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29169.400S Thu Mar 17 19:15:35 2022 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02289 -0.94985 -0.93341 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48093 -0.46674 -0.45868 -0.45608 -0.44917 -0.44553 -0.43643 -0.43309 -0.42033 -0.41859 -0.41158 -0.38541 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00436 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03806 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07862 0.08148 0.08561 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13154 0.13485 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17480 0.17652 0.17969 0.18254 0.18391 0.19163 0.19314 0.19603 0.19727 0.20097 0.20249 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22674 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26090 0.26304 0.26634 0.26830 0.26959 0.27383 0.27993 0.28537 0.28806 0.29113 0.29178 0.29505 0.29908 0.30315 0.30715 0.30996 0.31351 0.31686 0.31964 0.32229 0.32612 0.33028 0.33226 0.34104 0.34367 0.35291 0.35505 0.35818 0.35985 0.36339 0.37621 0.38359 0.39993 0.40131 0.40592 0.41542 0.41968 0.42906 0.43146 0.43698 0.44477 0.45026 0.45448 0.45889 0.46462 0.46935 0.48269 0.48847 0.50059 0.50968 0.51520 0.52155 0.52419 0.53158 0.53650 0.53995 0.54084 0.54932 0.56068 0.56544 0.57206 0.57489 0.57738 0.58248 0.59149 0.59756 0.60460 0.60993 0.61244 0.61840 0.63437 0.63662 0.64276 0.64640 0.65578 0.65863 0.66284 0.67053 0.67409 0.68454 0.69252 0.69657 0.70279 0.70728 0.71158 0.71446 0.71595 0.72287 0.72837 0.73192 0.74045 0.74458 0.75159 0.75578 0.75890 0.76883 0.77079 0.77422 0.78269 0.79845 0.80253 0.82105 0.82724 0.83779 0.84463 0.85801 0.86459 0.87019 0.88870 0.89320 0.90233 0.90418 0.92092 0.92389 0.93017 0.93594 0.95231 0.95987 0.97278 0.97883 0.98892 0.99351 1.00242 1.00460 1.01099 1.01754 1.02008 1.02939 1.03786 1.05566 1.06306 1.07321 1.07883 1.08541 1.08923 1.09163 1.10463 1.11832 1.12497 1.12863 1.14328 1.15112 1.15629 1.16228 1.16848 1.17382 1.17978 1.20159 1.21022 1.22707 1.25104 1.26036 1.28237 1.28777 1.29410 1.30591 1.31383 1.33540 1.34815 1.36786 1.37338 1.37927 1.38667 1.40429 1.41833 1.43088 1.44586 1.45281 1.47103 1.47312 1.49681 1.50995 1.51414 1.52589 1.53497 1.54297 1.55138 1.55459 1.55669 1.56275 1.56617 1.57265 1.57536 1.58000 1.59263 1.59383 1.61160 1.61967 1.62854 1.63209 1.64250 1.65629 1.66368 1.67056 1.67683 1.68518 1.68968 1.70408 1.71003 1.71354 1.71685 1.72980 1.73836 1.74509 1.74821 1.75494 1.76362 1.77268 1.78798 1.80302 1.81070 1.82041 1.83763 1.84562 1.86663 1.86912 1.87553 1.88019 1.88829 1.89609 1.90078 1.90130 1.92122 1.92349 1.93321 1.95084 1.95967 1.98374 1.99235 2.01123 2.01942 2.03014 2.04298 2.05889 2.07382 2.09240 2.10348 2.11121 2.11719 2.12665 2.13215 2.15132 2.17602 2.18547 2.19728 2.20565 2.20996 2.22378 2.23307 2.24213 2.27196 2.28030 2.31163 2.32142 2.33221 2.34501 2.36965 2.39575 2.40050 2.40991 2.42246 2.43097 2.44013 2.44925 2.46758 2.47661 2.48850 2.49911 2.51963 2.52866 2.53703 2.53846 2.54308 2.54764 2.55084 2.56849 2.58930 2.59661 2.61397 2.61674 2.62792 2.63778 2.64528 2.66409 2.67337 2.67936 2.70163 2.70545 2.71798 2.72519 2.73130 2.73538 2.74305 2.74808 2.76800 2.77324 2.78000 2.79017 2.80014 2.81051 2.81429 2.81827 2.82778 2.83055 2.84984 2.85770 2.86296 2.87190 2.87968 2.88639 2.89318 2.91205 2.91959 2.93287 2.93515 2.95288 2.95588 2.98800 3.00087 3.00229 3.01214 3.02972 3.04668 3.04928 3.06649 3.07581 3.11840 3.12826 3.20640 3.21633 3.25176 3.26122 3.30958 3.32096 3.34900 3.35154 3.36390 3.40584 3.41670 3.43964 3.46670 3.48999 3.52922 3.54890 3.57132 3.60469 3.63483 3.64407 3.67467 3.71447 3.76052 3.78403 3.79330 3.81749 3.82447 3.83284 3.85392 3.86703 3.87968 3.89553 3.89870 3.92265 3.94591 3.96946 3.97786 4.03623 4.03905 4.06679 4.10221 4.12244 4.12721 4.21789 4.22520 4.35865 4.46701 4.70708 4.78442 4.83885 4.89051 4.95442 4.98091 5.04111 5.08081 5.09753 5.17766 5.26207 5.32884 5.34664 5.43721 5.70774 5.82109 5.88810 23.62069 23.82184 23.85587 23.87676 23.89162 23.90976 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09737 24.18572 35.52324 35.64385 35.70057 35.73063 49.92211 50.00713 50.04637 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 -0.448860 -0.143391 -0.405125 -0.178426 -0.241543 -0.280978 -0.617260 -0.053238 -0.307702 1.021978 -0.150848 0.386475 0.358404 0.062817 -0.540055 -0.673075 -0.614753 -0.460722 -0.229721 0.216960 -0.128636 0.160351 0.149152 0.176908 0.184975 0.155534 0.145153 0.414855 0.179181 0.160393 0.143621 0.145357 0.141971 0.164941 0.165810 0.179270 0.173737 0.172882 0.413608 -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 -0.448860 -0.143391 -0.405125 -0.178426 0.173312 0.132631 -0.617260 0.256265 0.054181 1.021978 0.149839 0.386475 0.358404 0.062817 -0.360874 -0.512682 -0.183804 -0.295781 -0.063911 0.216960 0.397253 -0.00000 5.05130170e-02 9.75242668e-01 1.51375813e-01 3.65330913e+02 -4.20692282e+01 3.19407762e+02 2.94514033e+01 1.45998452e+01 1.84775809e+02 -7.4747 -3.1739 -0.0006 -0.0005 0.0006 7.0076 13.7160 28.2334 47.8882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5053 28.2208 47.8400 56.6447 67.4148 78.3327 87.1425 94.7027 125.6434 136.9501 163.0955 182.0198 215.2053 248.4591 250.9517 262.5057 274.0955 299.6647 307.8158 326.8322 352.6495 392.2366 412.3230 419.1411 433.8119 531.5395 553.1473 575.4238 592.8337 633.0441 650.6650 699.2774 731.0509 735.9486 745.1511 752.4750 758.6840 765.0784 776.9346 798.5965 801.4306 854.0874 866.1471 866.7855 895.2523 938.9498 953.3307 958.8263 984.4777 993.9397 994.8161 1036.0484 1045.4397 1065.8101 1102.1830 1124.1651 1133.9568 1149.6123 1169.4574 1172.5927 1178.6199 1208.9707 1213.1288 1230.8867 1261.5909 1273.7116 1285.0207 1295.8923 1315.3303 1329.3587 1346.6525 1353.9075 1390.6393 1394.0276 1400.6869 1408.2910 1411.9369 1469.5149 1474.5244 1478.2660 1480.2208 1482.4220 1484.9734 1486.8023 1492.9035 1497.8893 1508.3548 1583.6353 1613.1650 1636.6149 1647.0103 1660.4264 1716.2170 3004.0722 3010.4811 3014.1910 3030.8292 3045.9323 3049.8484 3062.7319 3072.6905 3075.6906 3107.4558 3122.4856 3153.6236 3176.0701 3188.9325 3199.9980 3253.5588 3376.3626 3559.9987 3.9693 4.3276 5.1629 6.2543 5.7281 1.9138 3.6202 3.9677 3.3768 3.6081 3.6467 1.3107 3.9476 2.5050 1.9894 2.2222 5.6972 4.3467 4.3377 3.7013 6.5701 5.6665 5.0720 3.9970 3.2462 2.7059 6.3040 2.9458 1.2092 6.5240 6.3410 1.8890 4.1095 3.3766 2.5316 2.4487 1.4708 2.0350 3.6031 8.3560 3.2801 2.0812 1.4115 1.9385 4.0923 2.2873 1.3642 5.0164 1.6821 1.2825 3.0390 2.1347 2.8535 3.5187 3.8835 2.3207 2.0622 2.2898 2.3166 1.2735 1.1268 1.5627 1.8414 2.5809 1.3636 2.4993 3.9438 1.3721 2.8921 1.1171 1.1964 3.1407 3.9927 1.3359 1.4940 1.2489 5.5245 1.0752 1.2016 1.0490 1.0883 1.0696 1.0565 1.0406 2.7479 1.0896 2.8818 1.7618 6.3796 7.2637 8.5516 6.8705 9.8806 1.0600 1.0406 1.0572 1.0968 1.0300 1.0908 1.0750 1.1025 1.1014 1.1053 1.1084 1.1062 1.0878 1.0923 1.0968 1.0935 1.0826 1.0822 0.0004 0.0020 0.0070 0.0118 0.0153 0.0069 0.0162 0.0210 0.0314 0.0399 0.0572 0.0256 0.1077 0.0911 0.0738 0.0902 0.2522 0.2300 0.2422 0.2329 0.4814 0.5136 0.5081 0.4137 0.3599 0.4504 1.1364 0.5747 0.2504 1.5404 1.5817 0.5442 1.2940 1.0775 0.8282 0.8169 0.4988 0.7018 1.2814 3.1398 1.2413 0.8945 0.6239 0.8581 1.9325 1.1881 0.7305 2.7172 0.9605 0.7465 1.7720 1.3500 1.8375 2.3550 2.7796 1.7279 1.5623 1.7830 1.8667 1.0317 0.9223 1.3458 1.5967 2.3039 1.2787 2.3889 3.8369 1.3576 2.9481 1.1631 1.2783 3.3920 4.5493 1.5296 1.7270 1.4593 6.4890 1.3680 1.5393 1.3506 1.4049 1.3849 1.3726 1.3553 3.6084 1.4404 3.8629 2.6033 9.7814 11.4630 13.6675 11.1603 17.1467 5.6361 5.5567 5.6589 5.9360 5.6303 5.9782 5.9410 6.1331 6.1386 6.2886 6.3670 6.4822 6.4654 6.5447 6.6171 6.8199 7.2716 8.0806 0.2141 0.8442 1.7740 9.6303 2.0109 0.3451 0.1937 0.5006 3.3730 7.3813 5.6295 0.0361 3.8257 6.0419 0.4652 9.5324 3.4532 3.9046 15.5285 31.0111 0.8436 22.0591 12.5264 19.8897 4.0234 9.6588 0.7001 31.0478 112.0453 18.4999 18.4157 103.5742 22.1856 24.4635 4.4247 7.2787 130.9586 59.7728 2.5509 54.6360 27.7920 25.3457 0.2796 1.1335 0.6344 2.6302 4.3612 20.1454 13.0910 0.0939 12.8740 32.3705 11.1871 44.2987 20.8261 329.1552 79.1772 488.8578 254.9433 1.0706 6.3353 25.1180 163.2118 451.9030 69.1745 290.7777 575.1465 38.9558 527.9550 3.8717 9.3109 147.7647 356.3412 36.9766 15.7712 4.7189 57.9651 3.7563 130.8815 17.8241 55.6289 4.5218 18.8342 12.1972 162.4138 14.8677 12.8893 884.5948 1480.8977 91.0179 648.0813 141.0209 927.5868 35.1935 23.9923 85.0902 6.8320 45.8634 6.3568 67.6586 156.7262 66.0146 28.7030 27.7783 19.0768 2.7975 12.3730 5.9109 2.8500 578.2727 311.2935 0.05 -0.04 0.06 -0.04 -0.09 0.07 -0.04 -0.05 0.04 0.03 -0.02 0.00 0.04 -0.06 -0.00 0.00 -0.01 -0.01 -0.00 -0.05 0.02 -0.03 0.07 0.03 0.04 -0.06 0.03 0.04 -0.00 -0.02 -0.06 0.15 -0.11 0.02 0.01 -0.02 0.01 -0.03 0.01 0.04 -0.04 0.03 0.06 0.01 -0.03 0.02 0.03 -0.04 -0.15 0.27 -0.11 0.06 0.04 -0.05 0.04 0.04 -0.06 -0.03 -0.06 0.04 -0.07 -0.10 0.10 -0.08 0.12 0.12 -0.03 0.05 0.06 0.09 -0.11 -0.05 0.06 -0.12 0.13 -0.06 0.16 -0.14 -0.01 0.10 -0.20 0.04 -0.06 -0.01 0.07 0.01 -0.03 0.01 0.04 -0.05 -0.20 0.32 -0.03 -0.16 0.33 -0.21 -0.15 0.27 -0.09 0.07 0.05 -0.07 0.05 0.06 -0.08 -0.08 -0.13 0.12 -0.06 -0.11 0.10 -0.10 -0.08 0.09 -0.01 -0.01 -0.01 -0.00 -0.01 -0.08 -0.03 -0.04 -0.05 -0.07 -0.04 0.08 -0.00 -0.01 -0.09 0.01 -0.00 -0.13 -0.04 -0.03 0.04 -0.01 -0.02 -0.07 0.06 0.06 0.03 -0.01 -0.00 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0.0406493 0.0987673 -0.0899351 -0.0717499 -0.0644989 0.0656117 -0.0921152 -0.0096995 0.3276761 0.0391288 -0.0161858 0.0785134 0.5153423 0.0022554 -0.0241813 -0.0087347 0.3692763 371.7710894|34.2468006|313.262811|35.550839|-6.2043028|184.4805834 0.000002150 0.000005039 -0.000002720 0.000007670 -0.000000636 0.000004726 -0.000001573 0.000011950 -0.000001485 -0.000001321 0.000029319 -0.000003133 -0.000001298 -0.000002797 0.000001420 -0.000005468 0.000008120 0.000006559 0.000013846 0.000006931 -0.000000481 -0.000002097 0.000001816 0.000004663 -0.000003137 0.000002228 -0.000007544 -0.000000182 -0.000002434 -0.000003203 -0.000000383 -0.000005988 -0.000001786 0.000003282 0.000003938 -0.000003193 -0.000012179 -0.000024004 0.000000460 0.000003216 -0.000019269 0.000003110 -0.000002061 0.000002448 -0.000002496 -0.000003459 0.000000916 -0.000000906 -0.000002130 -0.000000032 0.000004434 0.000002326 -0.000002750 -0.000001071 0.000000298 0.000010725 -0.000003156 -0.000001461 -0.000017874 0.000003282 0.000002569 0.000002901 0.000002477 -0.000001700 -0.000002204 -0.000001433 -0.000001795 -0.000003141 -0.000000391 -0.000001631 -0.000002445 0.000002550 -0.000003521 -0.000002664 0.000001368 -0.000000170 0.000000007 0.000000963 0.000000081 -0.000001142 0.000002090 -0.000000406 0.000000740 0.000000283 -0.000002545 0.000001678 -0.000002534 0.000001901 0.000003390 -0.000001232 -0.000000560 -0.000001157 -0.000000476 0.000001274 -0.000001276 0.000000848 -0.000000242 -0.000002998 0.000000702 -0.000001400 0.000003843 -0.000003276 0.000000536 0.000003447 -0.000003062 0.000002866 -0.000002494 0.000003210 0.000003222 -0.000002069 0.000002253 0.000002264 -0.000002431 0.000003052 0.000003218 0.000000372 -0.000004870 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 17-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 scrf=(smd,Solvent=n-Octanol) 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/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF28 octanol 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 1688.0565294691 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 -0.0363865729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240229 0.000000 6.332360 2.259043 0.000000 2.298064 4.599997 4.171974 0.000000 2.280797 4.311491 5.043734 2.351882 0.000000 4.483559 4.179624 2.704566 2.211823 4.185804 0.000000 4.208427 2.218981 2.335087 2.383431 2.709187 2.414441 0.000000 3.472144 5.692533 6.858558 4.453881 2.497482 6.269852 4.656754 0.000000 2.833399 5.231614 6.329986 3.728359 1.463353 5.639364 4.017416 1.531903 0.000000 2.820253 5.728533 4.811126 1.417064 3.679706 2.243743 3.541688 5.618268 4.958431 0.000000 4.525464 4.892974 6.281076 4.844609 3.067705 6.235717 4.358804 1.531497 2.564723 6.098671 0.000000 4.166396 5.504903 4.080196 2.258750 4.589501 1.388275 3.542072 6.618203 5.986123 1.401917 6.842271 0.000000 3.612993 3.451353 2.776544 1.395452 2.882997 1.352620 1.314705 5.007561 4.333057 2.281636 4.996364 2.256573 0.000000 1.226305 5.021257 5.183379 1.441862 1.336535 3.617533 2.999080 3.249518 2.445011 2.520526 3.978585 3.647812 2.548520 0.000000 2.899064 7.086030 6.191411 2.576853 4.485649 3.564898 4.878777 6.157159 5.542446 1.392018 6.877278 2.424725 3.656346 3.173171 0.000000 5.246557 6.694151 4.992768 3.591317 5.940236 2.520079 4.862333 7.911460 7.309176 2.445671 8.160374 1.387468 3.612664 4.914571 2.852624 0.000000 5.562823 5.978868 7.294556 5.996805 4.476177 7.283703 5.586927 2.547680 3.925490 7.120919 1.529888 7.834873 6.156027 5.187751 7.807375 9.075352 0.000000 4.279535 8.035349 6.813278 3.766695 5.842562 4.109003 5.890603 7.517593 6.936435 2.382200 8.179792 2.743329 4.593341 4.547223 1.397073 2.430490 9.043035 0.000000 5.267620 7.874783 6.318266 4.160937 6.453636 3.717343 5.890339 8.288598 7.702808 2.775010 8.744174 2.372140 4.583188 5.258065 2.444349 1.394385 9.610550 1.399773 0.000000 5.564817 1.349628 1.231906 3.618933 3.997330 2.852162 1.363178 5.743036 5.199579 4.576298 5.165621 4.204452 2.312549 4.360697 5.961694 5.356277 6.274988 6.809640 6.564387 0.000000 7.667028 1.442745 2.654406 5.926679 5.751575 5.142701 3.555178 7.012373 6.621404 6.947387 6.065591 6.523593 4.675026 6.446983 8.330159 7.578475 6.998024 9.172529 8.852749 2.372581 0.000000 3.000174 6.172789 7.026365 4.212234 2.749878 6.091596 4.854719 1.096162 2.153131 5.185786 2.165413 6.252796 4.946641 3.040647 5.567608 7.461034 2.779487 6.881848 7.715554 6.013936 7.517534 0.000000 4.205155 6.588698 7.892025 5.459311 3.414098 7.339094 5.687966 1.096712 2.139025 6.585862 2.162312 7.648553 6.066884 4.167400 7.011436 8.927506 2.785111 8.377445 9.232937 6.747344 7.865885 1.759640 0.000000 3.804133 5.014162 6.413451 4.399732 2.062900 6.110379 4.203938 2.168752 1.092793 5.707124 2.800116 6.620409 4.770187 3.269577 6.396386 7.974466 4.225576 7.778284 8.468672 5.222472 6.323499 3.063944 2.503631 0.000000 2.565043 6.174304 7.110754 4.018965 2.082909 6.103964 4.779652 2.169229 1.090949 5.059852 3.502361 6.237556 4.876312 2.612845 5.392144 7.484179 4.712494 6.780126 7.698110 6.034020 7.580305 2.497198 2.439105 1.764338 0.000000 4.286653 4.046340 5.260073 4.124054 2.733514 5.275634 3.435360 2.160748 2.798071 5.376705 1.096029 5.969683 4.089246 3.539037 6.292090 7.281346 2.156827 7.536584 7.966756 4.194796 5.245412 2.520535 3.066376 3.118152 3.807860 0.000000 5.197305 4.674155 6.383010 5.393567 3.404680 6.682919 4.548000 2.156464 2.788080 6.737179 1.097297 7.421142 5.397017 4.543566 7.596497 8.779257 2.161973 8.920015 9.442743 5.205588 5.752277 3.065824 2.503985 2.576544 3.767110 1.755822 0.000000 3.154940 3.291860 4.175449 2.458749 1.021349 3.796366 1.870896 3.013151 2.163606 3.874803 3.086315 4.496341 2.444598 2.017576 4.919079 5.882651 4.528706 6.196068 6.601264 3.060150 4.731091 3.396617 3.969885 2.380979 2.980057 2.512511 3.255081 0.000000 2.333874 7.522233 6.906930 2.923840 4.323019 4.402633 5.307159 5.735717 5.142566 2.159524 6.658488 3.409839 4.215819 3.004437 1.077931 3.930538 7.563215 2.162653 3.423107 6.514889 8.846139 5.096885 6.476069 6.055022 4.815903 6.232211 7.397947 4.956881 0.000000 6.242903 6.840296 4.891685 4.409776 6.719733 2.848145 5.261234 8.720589 8.132316 3.425968 8.830204 2.155257 4.132320 5.801529 3.935669 1.083150 9.723282 3.422473 2.172240 5.492089 7.542603 8.316001 9.765712 8.732525 8.387579 7.885700 9.404702 6.530478 5.013597 0.000000 5.319222 6.430265 7.445245 5.840458 4.651069 7.137410 5.758570 2.813481 4.245001 6.805712 2.178128 7.541161 6.116888 5.090352 7.377923 8.696668 1.095390 8.545226 9.137500 6.519957 7.489566 2.598507 3.150182 4.781016 4.916870 2.519384 3.078964 4.811895 7.123748 9.368469 0.000000 6.403059 5.796444 7.188035 6.521524 5.128110 7.527912 5.764343 3.501647 4.739204 7.661707 2.181714 8.214648 6.462018 5.889109 8.465086 9.441975 1.094471 9.653495 10.092639 6.227121 6.632707 3.787024 3.788895 4.908598 5.624943 2.499236 2.505515 4.979785 8.330351 9.991108 1.768283 0.000000 6.086513 6.849564 8.286347 6.807488 5.082761 8.243819 6.493496 2.813176 4.243571 7.936224 2.179865 8.747341 7.069194 5.843319 8.529313 9.996962 1.095420 9.799286 10.462011 7.220724 7.858907 3.135398 2.603959 4.450017 4.890449 3.076057 2.527126 5.246086 8.174166 10.691172 1.767993 1.768577 0.000000 4.790284 9.073050 7.895831 4.688903 6.600568 5.191298 6.903768 8.115307 7.567842 3.364704 8.897272 3.827219 5.622718 5.275879 2.140395 3.405329 9.703721 1.083948 2.150910 7.867697 10.235437 7.411721 8.896434 8.450207 7.285192 8.333473 9.673142 7.058879 2.477312 4.312412 9.149843 10.376499 10.396754 0.000000 6.291282 8.819354 7.131035 5.242882 7.536856 4.639953 6.901752 9.345259 8.777433 3.858702 9.797067 3.360286 5.606644 6.333886 3.417478 2.145648 10.621026 2.153455 1.083853 7.489180 9.724095 8.739780 10.281039 9.548241 8.746648 9.010209 10.510468 7.678112 4.308027 2.501049 10.107810 11.087538 11.478151 2.469723 0.000000 8.151022 2.023507 3.711415 6.618546 6.078019 6.085490 4.241138 7.064405 6.738731 7.746873 6.023064 7.448039 5.466398 6.945488 9.108578 8.562937 6.901626 10.035309 9.802531 3.244433 1.088590 7.691847 7.810062 6.298722 7.730621 5.347301 5.536726 5.072550 9.537716 8.580515 7.526747 6.462574 7.666718 11.081683 10.705854 0.000000 8.027843 2.093093 2.659103 6.209351 6.252399 5.216198 3.924319 7.385346 7.164891 7.127196 6.335435 6.588151 4.915194 6.832880 8.510319 7.552379 7.087298 9.269604 8.858591 2.681583 1.091613 7.783597 8.278825 6.985845 8.150672 5.440114 6.145082 5.255147 9.087536 7.429948 7.480124 6.620361 8.013696 10.339885 9.681474 1.788211 0.000000 8.073502 2.093204 2.657903 6.209297 6.233831 5.210823 3.922341 7.758293 7.192860 7.125020 6.941750 6.582915 4.912656 6.849105 8.505784 7.543650 7.969155 9.261936 8.849356 2.680483 1.091632 8.258266 8.621562 6.867477 8.077530 6.118848 6.619132 5.225559 9.084223 7.419122 8.445599 7.664744 8.821484 10.331418 9.670555 1.788492 1.786643 0.000000 5.464477 3.982691 2.071926 3.175462 4.943359 1.013941 2.719674 6.983279 6.387594 3.233036 6.770281 2.166062 2.067399 4.535773 4.509343 2.924913 7.779253 4.894679 4.270346 2.642234 4.694523 6.872203 8.062146 6.757952 6.938117 5.752941 7.139543 4.396200 5.390957 2.871515 7.680418 7.894412 8.778581 5.975710 5.059592 5.716756 4.665793 4.658592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400372 0.2285605 0.1488978 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-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 -989.421315230577 -989.421315231 1 9.853138246551e+02 -5.683843369931e+03 2.021088505341e+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. PT266.400S Thu Mar 17 19:16:09 2022 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11719 -1.08552 -1.05171 -1.02289 -0.94985 -0.93341 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60218 -0.59349 -0.56931 -0.55621 -0.54689 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48093 -0.46674 -0.45868 -0.45608 -0.44917 -0.44553 -0.43643 -0.43309 -0.42033 -0.41859 -0.41158 -0.38541 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00436 0.00071 0.01344 0.01595 0.02229 0.02603 0.02982 0.03084 0.03806 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07456 0.07647 0.07862 0.08148 0.08561 0.08695 0.09419 0.09999 0.10371 0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13154 0.13485 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17480 0.17652 0.17969 0.18254 0.18391 0.19163 0.19314 0.19603 0.19727 0.20097 0.20249 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22674 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26090 0.26304 0.26634 0.26830 0.26959 0.27383 0.27993 0.28537 0.28806 0.29113 0.29178 0.29505 0.29908 0.30315 0.30715 0.30996 0.31351 0.31686 0.31964 0.32229 0.32612 0.33028 0.33226 0.34104 0.34367 0.35291 0.35505 0.35818 0.35985 0.36339 0.37621 0.38359 0.39993 0.40131 0.40592 0.41542 0.41968 0.42906 0.43146 0.43698 0.44477 0.45026 0.45448 0.45889 0.46462 0.46935 0.48269 0.48847 0.50059 0.50968 0.51520 0.52155 0.52419 0.53158 0.53650 0.53995 0.54084 0.54932 0.56068 0.56544 0.57206 0.57489 0.57738 0.58248 0.59149 0.59756 0.60460 0.60993 0.61244 0.61840 0.63437 0.63662 0.64276 0.64640 0.65578 0.65863 0.66284 0.67053 0.67409 0.68454 0.69252 0.69657 0.70279 0.70728 0.71158 0.71446 0.71595 0.72287 0.72837 0.73192 0.74045 0.74458 0.75159 0.75578 0.75890 0.76883 0.77079 0.77422 0.78269 0.79845 0.80253 0.82105 0.82724 0.83779 0.84463 0.85801 0.86459 0.87019 0.88870 0.89320 0.90233 0.90418 0.92092 0.92389 0.93017 0.93594 0.95231 0.95987 0.97278 0.97883 0.98892 0.99351 1.00242 1.00460 1.01099 1.01754 1.02008 1.02939 1.03786 1.05566 1.06306 1.07321 1.07883 1.08541 1.08923 1.09163 1.10463 1.11832 1.12497 1.12863 1.14328 1.15112 1.15629 1.16228 1.16848 1.17382 1.17978 1.20159 1.21022 1.22707 1.25104 1.26036 1.28237 1.28777 1.29410 1.30591 1.31383 1.33540 1.34815 1.36786 1.37338 1.37927 1.38667 1.40429 1.41833 1.43088 1.44586 1.45281 1.47103 1.47312 1.49681 1.50995 1.51414 1.52589 1.53497 1.54297 1.55138 1.55459 1.55669 1.56275 1.56617 1.57265 1.57536 1.58000 1.59263 1.59383 1.61160 1.61967 1.62854 1.63209 1.64250 1.65629 1.66368 1.67056 1.67683 1.68518 1.68968 1.70408 1.71003 1.71354 1.71685 1.72980 1.73836 1.74509 1.74821 1.75494 1.76362 1.77268 1.78798 1.80302 1.81070 1.82041 1.83763 1.84562 1.86663 1.86912 1.87553 1.88019 1.88829 1.89609 1.90078 1.90130 1.92122 1.92349 1.93321 1.95084 1.95967 1.98374 1.99235 2.01123 2.01942 2.03014 2.04298 2.05889 2.07382 2.09240 2.10348 2.11121 2.11719 2.12665 2.13215 2.15132 2.17602 2.18547 2.19728 2.20565 2.20996 2.22378 2.23307 2.24213 2.27196 2.28030 2.31163 2.32142 2.33221 2.34501 2.36965 2.39575 2.40050 2.40991 2.42246 2.43097 2.44013 2.44925 2.46758 2.47661 2.48850 2.49911 2.51963 2.52866 2.53703 2.53846 2.54308 2.54764 2.55084 2.56849 2.58930 2.59661 2.61397 2.61674 2.62792 2.63778 2.64528 2.66409 2.67337 2.67936 2.70163 2.70545 2.71798 2.72519 2.73130 2.73538 2.74305 2.74808 2.76800 2.77324 2.78000 2.79017 2.80014 2.81051 2.81429 2.81827 2.82778 2.83055 2.84984 2.85770 2.86296 2.87190 2.87968 2.88639 2.89318 2.91205 2.91959 2.93287 2.93515 2.95288 2.95588 2.98800 3.00087 3.00229 3.01214 3.02972 3.04668 3.04928 3.06649 3.07581 3.11840 3.12826 3.20640 3.21633 3.25176 3.26122 3.30958 3.32096 3.34900 3.35154 3.36390 3.40584 3.41670 3.43964 3.46670 3.48999 3.52922 3.54890 3.57132 3.60469 3.63483 3.64407 3.67467 3.71447 3.76052 3.78403 3.79330 3.81749 3.82447 3.83284 3.85392 3.86703 3.87968 3.89553 3.89870 3.92265 3.94591 3.96946 3.97786 4.03623 4.03905 4.06679 4.10221 4.12244 4.12721 4.21789 4.22520 4.35865 4.46701 4.70708 4.78442 4.83885 4.89051 4.95442 4.98091 5.04111 5.08081 5.09753 5.17766 5.26207 5.32884 5.34664 5.43721 5.70774 5.82109 5.88810 23.62069 23.82184 23.85587 23.87676 23.89162 23.90976 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52324 35.64385 35.70057 35.73063 49.92211 50.00713 50.04637 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 -0.448860 -0.143391 -0.405124 -0.178425 -0.241543 -0.280977 -0.617260 -0.053238 -0.307702 1.021977 -0.150848 0.386475 0.358404 0.062817 -0.540055 -0.673075 -0.614753 -0.460722 -0.229722 0.216959 -0.128636 0.160351 0.149152 0.176908 0.184975 0.155534 0.145153 0.414855 0.179181 0.160393 0.143621 0.145357 0.141971 0.164941 0.165811 0.179270 0.173737 0.172882 0.413608 0.00000 0.1284 2.4788 0.3848 2.5118 -100.8657 -127.9895 -126.5383 1.5164 5.8581 0.0716 17.5988 -9.5250 -8.0738 1.5164 5.8581 0.0716 37.9300 70.4275 -10.6802 -41.1674 21.2019 7.4447 -17.1181 11.6514 -5.5827 -2.0694 -5279.6668 -3519.0787 -590.5284 -77.7611 170.5277 -225.3593 -37.0497 8.9844 18.2311 -1306.4762 -1112.6591 -688.3531 52.7711 39.4352 3.8763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=4.025e-09 Dipole=0.0523351,0.9843185,-0.0702987 Quadrupole=12.4150249,-6.5491425,-5.8658825,-3.5010355,4.533403,-0.6382303 PG=C01 [X(C14H18N4O3)] 0 -0.5812428492 -2.6917545491 0.4234388199 0 2.5144908806 2.7210002012 0.6662991849 0 0.4951232314 3.5383531347 0.0684982454 0 -0.8302904535 -0.4122323872 0.2722667477 0 1.2016781789 -1.3751230948 0.9616836098 0 -1.4497717602 1.6706068566 -0.1402675619 0 0.85290926 1.264582367 0.4616718052 0 2.8375948802 -2.9042717379 -0.1441634962 0 2.147637357 -2.4748590293 1.1544092772 0 -2.2098320759 -0.4385756741 -0.0505989191 0 3.6891525425 -1.8026890785 -0.7820107206 0 -2.5840290748 0.8878112959 -0.3075946264 0 -0.3878037769 0.9097560838 0.2103198765 0 -0.0524474394 -1.5930806165 0.5542653805 0 -3.148591174 -1.4634587967 -0.1284527856 0 -3.8801697117 1.2436376478 -0.6517954909 0 4.3706682507 -2.2583409834 -2.0737056619 0 -4.4555346013 -1.1110799941 -0.4741981687 0 -4.8187522206 0.2156705015 -0.7333721171 0 1.2057441469 2.5780580293 0.3692386366 0 3.0390111027 4.0640244775 0.6145514017 0 2.07592172 -3.2453229643 -0.8548733642 0 3.4684782917 -3.7721197124 0.0829982235 0 2.8873603435 -2.1295256184 1.8808739758 0 1.6121589831 -3.3155540682 1.5978782711 0 3.0610577324 -0.9293231176 -0.9917924442 0 4.4476036282 -1.4720231244 -0.0612665775 0 1.5368733823 -0.4106578681 0.9370834961 0 -2.879048584 -2.4883081443 0.0689432851 0 -4.141971919 2.2767749381 -0.8449293254 0 3.6313531024 -2.5642386129 -2.8218496049 0 4.9743617742 -1.4568272244 -2.5107360429 0 5.031712123 -3.1127963257 -1.892399014 0 -5.2044459484 -1.891738619 -0.5423720143 0 -5.8429787235 0.4497848403 -0.9996198448 0 4.0902268005 3.9720487112 0.8819726601 0 2.9404659058 4.476216813 -0.3914337478 0 2.5221342409 4.7060927569 1.3302661197 0 -1.3611819757 2.6747374589 -0.2495857281 Gaussian 16 17-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 scrf=(smd,Solvent=n-Octanol) 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/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF28 octanol 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 1688.0565294691 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 -0.0363865729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240229 0.000000 6.332360 2.259043 0.000000 2.298064 4.599997 4.171974 0.000000 2.280797 4.311491 5.043734 2.351882 0.000000 4.483559 4.179624 2.704566 2.211823 4.185804 0.000000 4.208427 2.218981 2.335087 2.383431 2.709187 2.414441 0.000000 3.472144 5.692533 6.858558 4.453881 2.497482 6.269852 4.656754 0.000000 2.833399 5.231614 6.329986 3.728359 1.463353 5.639364 4.017416 1.531903 0.000000 2.820253 5.728533 4.811126 1.417064 3.679706 2.243743 3.541688 5.618268 4.958431 0.000000 4.525464 4.892974 6.281076 4.844609 3.067705 6.235717 4.358804 1.531497 2.564723 6.098671 0.000000 4.166396 5.504903 4.080196 2.258750 4.589501 1.388275 3.542072 6.618203 5.986123 1.401917 6.842271 0.000000 3.612993 3.451353 2.776544 1.395452 2.882997 1.352620 1.314705 5.007561 4.333057 2.281636 4.996364 2.256573 0.000000 1.226305 5.021257 5.183379 1.441862 1.336535 3.617533 2.999080 3.249518 2.445011 2.520526 3.978585 3.647812 2.548520 0.000000 2.899064 7.086030 6.191411 2.576853 4.485649 3.564898 4.878777 6.157159 5.542446 1.392018 6.877278 2.424725 3.656346 3.173171 0.000000 5.246557 6.694151 4.992768 3.591317 5.940236 2.520079 4.862333 7.911460 7.309176 2.445671 8.160374 1.387468 3.612664 4.914571 2.852624 0.000000 5.562823 5.978868 7.294556 5.996805 4.476177 7.283703 5.586927 2.547680 3.925490 7.120919 1.529888 7.834873 6.156027 5.187751 7.807375 9.075352 0.000000 4.279535 8.035349 6.813278 3.766695 5.842562 4.109003 5.890603 7.517593 6.936435 2.382200 8.179792 2.743329 4.593341 4.547223 1.397073 2.430490 9.043035 0.000000 5.267620 7.874783 6.318266 4.160937 6.453636 3.717343 5.890339 8.288598 7.702808 2.775010 8.744174 2.372140 4.583188 5.258065 2.444349 1.394385 9.610550 1.399773 0.000000 5.564817 1.349628 1.231906 3.618933 3.997330 2.852162 1.363178 5.743036 5.199579 4.576298 5.165621 4.204452 2.312549 4.360697 5.961694 5.356277 6.274988 6.809640 6.564387 0.000000 7.667028 1.442745 2.654406 5.926679 5.751575 5.142701 3.555178 7.012373 6.621404 6.947387 6.065591 6.523593 4.675026 6.446983 8.330159 7.578475 6.998024 9.172529 8.852749 2.372581 0.000000 3.000174 6.172789 7.026365 4.212234 2.749878 6.091596 4.854719 1.096162 2.153131 5.185786 2.165413 6.252796 4.946641 3.040647 5.567608 7.461034 2.779487 6.881848 7.715554 6.013936 7.517534 0.000000 4.205155 6.588698 7.892025 5.459311 3.414098 7.339094 5.687966 1.096712 2.139025 6.585862 2.162312 7.648553 6.066884 4.167400 7.011436 8.927506 2.785111 8.377445 9.232937 6.747344 7.865885 1.759640 0.000000 3.804133 5.014162 6.413451 4.399732 2.062900 6.110379 4.203938 2.168752 1.092793 5.707124 2.800116 6.620409 4.770187 3.269577 6.396386 7.974466 4.225576 7.778284 8.468672 5.222472 6.323499 3.063944 2.503631 0.000000 2.565043 6.174304 7.110754 4.018965 2.082909 6.103964 4.779652 2.169229 1.090949 5.059852 3.502361 6.237556 4.876312 2.612845 5.392144 7.484179 4.712494 6.780126 7.698110 6.034020 7.580305 2.497198 2.439105 1.764338 0.000000 4.286653 4.046340 5.260073 4.124054 2.733514 5.275634 3.435360 2.160748 2.798071 5.376705 1.096029 5.969683 4.089246 3.539037 6.292090 7.281346 2.156827 7.536584 7.966756 4.194796 5.245412 2.520535 3.066376 3.118152 3.807860 0.000000 5.197305 4.674155 6.383010 5.393567 3.404680 6.682919 4.548000 2.156464 2.788080 6.737179 1.097297 7.421142 5.397017 4.543566 7.596497 8.779257 2.161973 8.920015 9.442743 5.205588 5.752277 3.065824 2.503985 2.576544 3.767110 1.755822 0.000000 3.154940 3.291860 4.175449 2.458749 1.021349 3.796366 1.870896 3.013151 2.163606 3.874803 3.086315 4.496341 2.444598 2.017576 4.919079 5.882651 4.528706 6.196068 6.601264 3.060150 4.731091 3.396617 3.969885 2.380979 2.980057 2.512511 3.255081 0.000000 2.333874 7.522233 6.906930 2.923840 4.323019 4.402633 5.307159 5.735717 5.142566 2.159524 6.658488 3.409839 4.215819 3.004437 1.077931 3.930538 7.563215 2.162653 3.423107 6.514889 8.846139 5.096885 6.476069 6.055022 4.815903 6.232211 7.397947 4.956881 0.000000 6.242903 6.840296 4.891685 4.409776 6.719733 2.848145 5.261234 8.720589 8.132316 3.425968 8.830204 2.155257 4.132320 5.801529 3.935669 1.083150 9.723282 3.422473 2.172240 5.492089 7.542603 8.316001 9.765712 8.732525 8.387579 7.885700 9.404702 6.530478 5.013597 0.000000 5.319222 6.430265 7.445245 5.840458 4.651069 7.137410 5.758570 2.813481 4.245001 6.805712 2.178128 7.541161 6.116888 5.090352 7.377923 8.696668 1.095390 8.545226 9.137500 6.519957 7.489566 2.598507 3.150182 4.781016 4.916870 2.519384 3.078964 4.811895 7.123748 9.368469 0.000000 6.403059 5.796444 7.188035 6.521524 5.128110 7.527912 5.764343 3.501647 4.739204 7.661707 2.181714 8.214648 6.462018 5.889109 8.465086 9.441975 1.094471 9.653495 10.092639 6.227121 6.632707 3.787024 3.788895 4.908598 5.624943 2.499236 2.505515 4.979785 8.330351 9.991108 1.768283 0.000000 6.086513 6.849564 8.286347 6.807488 5.082761 8.243819 6.493496 2.813176 4.243571 7.936224 2.179865 8.747341 7.069194 5.843319 8.529313 9.996962 1.095420 9.799286 10.462011 7.220724 7.858907 3.135398 2.603959 4.450017 4.890449 3.076057 2.527126 5.246086 8.174166 10.691172 1.767993 1.768577 0.000000 4.790284 9.073050 7.895831 4.688903 6.600568 5.191298 6.903768 8.115307 7.567842 3.364704 8.897272 3.827219 5.622718 5.275879 2.140395 3.405329 9.703721 1.083948 2.150910 7.867697 10.235437 7.411721 8.896434 8.450207 7.285192 8.333473 9.673142 7.058879 2.477312 4.312412 9.149843 10.376499 10.396754 0.000000 6.291282 8.819354 7.131035 5.242882 7.536856 4.639953 6.901752 9.345259 8.777433 3.858702 9.797067 3.360286 5.606644 6.333886 3.417478 2.145648 10.621026 2.153455 1.083853 7.489180 9.724095 8.739780 10.281039 9.548241 8.746648 9.010209 10.510468 7.678112 4.308027 2.501049 10.107810 11.087538 11.478151 2.469723 0.000000 8.151022 2.023507 3.711415 6.618546 6.078019 6.085490 4.241138 7.064405 6.738731 7.746873 6.023064 7.448039 5.466398 6.945488 9.108578 8.562937 6.901626 10.035309 9.802531 3.244433 1.088590 7.691847 7.810062 6.298722 7.730621 5.347301 5.536726 5.072550 9.537716 8.580515 7.526747 6.462574 7.666718 11.081683 10.705854 0.000000 8.027843 2.093093 2.659103 6.209351 6.252399 5.216198 3.924319 7.385346 7.164891 7.127196 6.335435 6.588151 4.915194 6.832880 8.510319 7.552379 7.087298 9.269604 8.858591 2.681583 1.091613 7.783597 8.278825 6.985845 8.150672 5.440114 6.145082 5.255147 9.087536 7.429948 7.480124 6.620361 8.013696 10.339885 9.681474 1.788211 0.000000 8.073502 2.093204 2.657903 6.209297 6.233831 5.210823 3.922341 7.758293 7.192860 7.125020 6.941750 6.582915 4.912656 6.849105 8.505784 7.543650 7.969155 9.261936 8.849356 2.680483 1.091632 8.258266 8.621562 6.867477 8.077530 6.118848 6.619132 5.225559 9.084223 7.419122 8.445599 7.664744 8.821484 10.331418 9.670555 1.788492 1.786643 0.000000 5.464477 3.982691 2.071926 3.175462 4.943359 1.013941 2.719674 6.983279 6.387594 3.233036 6.770281 2.166062 2.067399 4.535773 4.509343 2.924913 7.779253 4.894679 4.270346 2.642234 4.694523 6.872203 8.062146 6.757952 6.938117 5.752941 7.139543 4.396200 5.390957 2.871515 7.680418 7.894412 8.778581 5.975710 5.059592 5.716756 4.665793 4.658592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400372 0.2285605 0.1488978 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-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 -989.421315230577 -989.421315231 1 9.853138246551e+02 -5.683843369931e+03 2.021088505341e+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 4.4453 278.91 0.5285 0.000 77 78 0.69116 -989.257952772 2 Singlet-A 4.8731 254.43 0.0175 0.000 76 78 -0.48240 76 79 -0.10186 77 79 0.48708 3 Singlet-A 5.1073 242.76 0.1690 0.000 74 78 -0.28748 75 78 0.18780 76 78 0.41435 76 80 0.15005 77 79 0.37512 77 80 0.17937 4 Singlet-A 5.1742 239.62 0.0545 0.000 74 78 0.59540 74 80 0.11458 75 78 -0.10006 76 78 0.22961 77 79 0.18710 77 80 0.11783 5 Singlet-A 5.4885 225.90 0.0298 0.000 74 78 0.17357 75 78 0.64758 77 80 -0.16319 6 Singlet-A 5.5481 223.47 0.3187 0.000 76 79 -0.44838 77 79 -0.20784 77 80 0.46905 7 Singlet-A 5.5990 221.44 0.0042 0.000 77 81 0.68264 8 Singlet-A 5.8372 212.40 0.0021 0.000 73 78 0.60364 73 79 0.23887 73 88 -0.11009 75 79 0.14088 76 79 0.12951 9 Singlet-A 5.9654 207.84 0.3512 0.000 72 78 -0.16496 73 78 -0.18584 75 78 0.12808 75 79 0.12153 76 78 -0.12267 76 79 0.45665 77 80 0.39248 10 Singlet-A 6.0356 205.42 0.0091 0.000 77 82 0.67593 77 84 -0.11169 77 85 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0.10719 0.11383 0.11526 0.11957 0.12070 0.12957 0.13154 0.13485 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17480 0.17652 0.17969 0.18254 0.18391 0.19163 0.19314 0.19603 0.19727 0.20097 0.20249 0.20497 0.20859 0.20892 0.21364 0.21575 0.21732 0.22304 0.22674 0.22797 0.23215 0.23552 0.23712 0.24025 0.24657 0.24825 0.25229 0.25343 0.25869 0.26090 0.26304 0.26634 0.26830 0.26959 0.27383 0.27993 0.28537 0.28806 0.29113 0.29178 0.29505 0.29908 0.30315 0.30715 0.30996 0.31351 0.31686 0.31964 0.32229 0.32612 0.33028 0.33226 0.34104 0.34367 0.35291 0.35505 0.35818 0.35985 0.36339 0.37621 0.38359 0.39993 0.40131 0.40592 0.41542 0.41968 0.42906 0.43146 0.43698 0.44477 0.45026 0.45448 0.45889 0.46462 0.46935 0.48269 0.48847 0.50059 0.50968 0.51520 0.52155 0.52419 0.53158 0.53650 0.53995 0.54084 0.54932 0.56068 0.56544 0.57206 0.57489 0.57738 0.58248 0.59149 0.59756 0.60460 0.60993 0.61244 0.61840 0.63437 0.63662 0.64276 0.64640 0.65578 0.65863 0.66284 0.67053 0.67409 0.68454 0.69252 0.69657 0.70279 0.70728 0.71158 0.71446 0.71595 0.72287 0.72837 0.73192 0.74045 0.74458 0.75159 0.75578 0.75890 0.76883 0.77079 0.77422 0.78269 0.79845 0.80253 0.82105 0.82724 0.83779 0.84463 0.85801 0.86459 0.87019 0.88870 0.89320 0.90233 0.90418 0.92092 0.92389 0.93017 0.93594 0.95231 0.95987 0.97278 0.97883 0.98892 0.99351 1.00242 1.00460 1.01099 1.01754 1.02008 1.02939 1.03786 1.05566 1.06306 1.07321 1.07883 1.08541 1.08923 1.09163 1.10463 1.11832 1.12497 1.12863 1.14328 1.15112 1.15629 1.16228 1.16848 1.17382 1.17978 1.20159 1.21022 1.22707 1.25104 1.26036 1.28237 1.28777 1.29410 1.30591 1.31383 1.33540 1.34815 1.36786 1.37338 1.37927 1.38667 1.40429 1.41833 1.43088 1.44586 1.45281 1.47103 1.47312 1.49681 1.50995 1.51414 1.52589 1.53497 1.54297 1.55138 1.55459 1.55669 1.56275 1.56617 1.57265 1.57536 1.58000 1.59263 1.59383 1.61160 1.61967 1.62854 1.63209 1.64250 1.65629 1.66368 1.67056 1.67683 1.68518 1.68968 1.70408 1.71003 1.71354 1.71685 1.72980 1.73836 1.74509 1.74821 1.75494 1.76362 1.77268 1.78798 1.80302 1.81070 1.82041 1.83763 1.84562 1.86663 1.86912 1.87553 1.88019 1.88829 1.89609 1.90078 1.90130 1.92122 1.92349 1.93321 1.95084 1.95967 1.98374 1.99235 2.01123 2.01942 2.03014 2.04298 2.05889 2.07382 2.09240 2.10348 2.11121 2.11719 2.12665 2.13215 2.15132 2.17602 2.18547 2.19728 2.20565 2.20996 2.22378 2.23307 2.24213 2.27196 2.28030 2.31163 2.32142 2.33221 2.34501 2.36965 2.39575 2.40050 2.40991 2.42246 2.43097 2.44013 2.44925 2.46758 2.47661 2.48850 2.49911 2.51963 2.52866 2.53703 2.53846 2.54308 2.54764 2.55084 2.56849 2.58930 2.59661 2.61397 2.61674 2.62792 2.63778 2.64528 2.66409 2.67337 2.67936 2.70163 2.70545 2.71798 2.72519 2.73130 2.73538 2.74305 2.74808 2.76800 2.77324 2.78000 2.79017 2.80014 2.81051 2.81429 2.81827 2.82778 2.83055 2.84984 2.85770 2.86296 2.87190 2.87968 2.88639 2.89318 2.91205 2.91959 2.93287 2.93515 2.95288 2.95588 2.98800 3.00087 3.00229 3.01214 3.02972 3.04668 3.04928 3.06649 3.07581 3.11840 3.12826 3.20640 3.21633 3.25176 3.26122 3.30958 3.32096 3.34900 3.35154 3.36390 3.40584 3.41670 3.43964 3.46670 3.48999 3.52922 3.54890 3.57132 3.60469 3.63483 3.64407 3.67467 3.71447 3.76052 3.78403 3.79330 3.81749 3.82447 3.83284 3.85392 3.86703 3.87968 3.89553 3.89870 3.92265 3.94591 3.96946 3.97786 4.03623 4.03905 4.06679 4.10221 4.12244 4.12721 4.21789 4.22520 4.35865 4.46701 4.70708 4.78442 4.83885 4.89051 4.95442 4.98091 5.04111 5.08081 5.09753 5.17766 5.26207 5.32884 5.34664 5.43721 5.70774 5.82109 5.88810 23.62069 23.82184 23.85587 23.87676 23.89162 23.90976 23.91951 23.93594 23.95151 23.96713 23.98342 24.06202 24.09736 24.18572 35.52324 35.64385 35.70057 35.73063 49.92211 50.00713 50.04637 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 -0.448860 -0.143391 -0.405124 -0.178425 -0.241543 -0.280977 -0.617260 -0.053238 -0.307702 1.021977 -0.150848 0.386475 0.358404 0.062817 -0.540055 -0.673075 -0.614753 -0.460722 -0.229722 0.216959 -0.128636 0.160351 0.149152 0.176908 0.184975 0.155534 0.145153 0.414855 0.179181 0.160393 0.143621 0.145357 0.141971 0.164941 0.165811 0.179270 0.173737 0.172882 0.413608 -0.00000 0.1284 2.4788 0.3848 2.5118 -100.8657 -127.9895 -126.5383 1.5164 5.8581 0.0716 17.5988 -9.5250 -8.0738 1.5164 5.8581 0.0716 37.9300 70.4275 -10.6802 -41.1674 21.2019 7.4447 -17.1181 11.6514 -5.5827 -2.0694 -5279.6668 -3519.0787 -590.5284 -77.7611 170.5277 -225.3593 -37.0497 8.9844 18.2311 -1306.4762 -1112.6591 -688.3531 52.7711 39.4352 3.8763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=4.308e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5812428492 -2.6917545491 0.4234388199 0 2.5144908806 2.7210002012 0.6662991849 0 0.4951232314 3.5383531347 0.0684982454 0 -0.8302904535 -0.4122323872 0.2722667477 0 1.2016781789 -1.3751230948 0.9616836098 0 -1.4497717602 1.6706068566 -0.1402675619 0 0.85290926 1.264582367 0.4616718052 0 2.8375948802 -2.9042717379 -0.1441634962 0 2.147637357 -2.4748590293 1.1544092772 0 -2.2098320759 -0.4385756741 -0.0505989191 0 3.6891525425 -1.8026890785 -0.7820107206 0 -2.5840290748 0.8878112959 -0.3075946264 0 -0.3878037769 0.9097560838 0.2103198765 0 -0.0524474394 -1.5930806165 0.5542653805 0 -3.148591174 -1.4634587967 -0.1284527856 0 -3.8801697117 1.2436376478 -0.6517954909 0 4.3706682507 -2.2583409834 -2.0737056619 0 -4.4555346013 -1.1110799941 -0.4741981687 0 -4.8187522206 0.2156705015 -0.7333721171 0 1.2057441469 2.5780580293 0.3692386366 0 3.0390111027 4.0640244775 0.6145514017 0 2.07592172 -3.2453229643 -0.8548733642 0 3.4684782917 -3.7721197124 0.0829982235 0 2.8873603435 -2.1295256184 1.8808739758 0 1.6121589831 -3.3155540682 1.5978782711 0 3.0610577324 -0.9293231176 -0.9917924442 0 4.4476036282 -1.4720231244 -0.0612665775 0 1.5368733823 -0.4106578681 0.9370834961 0 -2.879048584 -2.4883081443 0.0689432851 0 -4.141971919 2.2767749381 -0.8449293254 0 3.6313531024 -2.5642386129 -2.8218496049 0 4.9743617742 -1.4568272244 -2.5107360429 0 5.031712123 -3.1127963257 -1.892399014 0 -5.2044459484 -1.891738619 -0.5423720143 0 -5.8429787235 0.4497848403 -0.9996198448 0 4.0902268005 3.9720487112 0.8819726601 0 2.9404659058 4.476216813 -0.3914337478 0 2.5221342409 4.7060927569 1.3302661197 0 -1.3611819757 2.6747374589 -0.2495857281 Gaussian 16 17-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 scrf=(smd,Solvent=n-Octanol) 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/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF28 octanol 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 1688.0565294691 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 -0.0363865729 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240229 0.000000 6.332360 2.259043 0.000000 2.298064 4.599997 4.171974 0.000000 2.280797 4.311491 5.043734 2.351882 0.000000 4.483559 4.179624 2.704566 2.211823 4.185804 0.000000 4.208427 2.218981 2.335087 2.383431 2.709187 2.414441 0.000000 3.472144 5.692533 6.858558 4.453881 2.497482 6.269852 4.656754 0.000000 2.833399 5.231614 6.329986 3.728359 1.463353 5.639364 4.017416 1.531903 0.000000 2.820253 5.728533 4.811126 1.417064 3.679706 2.243743 3.541688 5.618268 4.958431 0.000000 4.525464 4.892974 6.281076 4.844609 3.067705 6.235717 4.358804 1.531497 2.564723 6.098671 0.000000 4.166396 5.504903 4.080196 2.258750 4.589501 1.388275 3.542072 6.618203 5.986123 1.401917 6.842271 0.000000 3.612993 3.451353 2.776544 1.395452 2.882997 1.352620 1.314705 5.007561 4.333057 2.281636 4.996364 2.256573 0.000000 1.226305 5.021257 5.183379 1.441862 1.336535 3.617533 2.999080 3.249518 2.445011 2.520526 3.978585 3.647812 2.548520 0.000000 2.899064 7.086030 6.191411 2.576853 4.485649 3.564898 4.878777 6.157159 5.542446 1.392018 6.877278 2.424725 3.656346 3.173171 0.000000 5.246557 6.694151 4.992768 3.591317 5.940236 2.520079 4.862333 7.911460 7.309176 2.445671 8.160374 1.387468 3.612664 4.914571 2.852624 0.000000 5.562823 5.978868 7.294556 5.996805 4.476177 7.283703 5.586927 2.547680 3.925490 7.120919 1.529888 7.834873 6.156027 5.187751 7.807375 9.075352 0.000000 4.279535 8.035349 6.813278 3.766695 5.842562 4.109003 5.890603 7.517593 6.936435 2.382200 8.179792 2.743329 4.593341 4.547223 1.397073 2.430490 9.043035 0.000000 5.267620 7.874783 6.318266 4.160937 6.453636 3.717343 5.890339 8.288598 7.702808 2.775010 8.744174 2.372140 4.583188 5.258065 2.444349 1.394385 9.610550 1.399773 0.000000 5.564817 1.349628 1.231906 3.618933 3.997330 2.852162 1.363178 5.743036 5.199579 4.576298 5.165621 4.204452 2.312549 4.360697 5.961694 5.356277 6.274988 6.809640 6.564387 0.000000 7.667028 1.442745 2.654406 5.926679 5.751575 5.142701 3.555178 7.012373 6.621404 6.947387 6.065591 6.523593 4.675026 6.446983 8.330159 7.578475 6.998024 9.172529 8.852749 2.372581 0.000000 3.000174 6.172789 7.026365 4.212234 2.749878 6.091596 4.854719 1.096162 2.153131 5.185786 2.165413 6.252796 4.946641 3.040647 5.567608 7.461034 2.779487 6.881848 7.715554 6.013936 7.517534 0.000000 4.205155 6.588698 7.892025 5.459311 3.414098 7.339094 5.687966 1.096712 2.139025 6.585862 2.162312 7.648553 6.066884 4.167400 7.011436 8.927506 2.785111 8.377445 9.232937 6.747344 7.865885 1.759640 0.000000 3.804133 5.014162 6.413451 4.399732 2.062900 6.110379 4.203938 2.168752 1.092793 5.707124 2.800116 6.620409 4.770187 3.269577 6.396386 7.974466 4.225576 7.778284 8.468672 5.222472 6.323499 3.063944 2.503631 0.000000 2.565043 6.174304 7.110754 4.018965 2.082909 6.103964 4.779652 2.169229 1.090949 5.059852 3.502361 6.237556 4.876312 2.612845 5.392144 7.484179 4.712494 6.780126 7.698110 6.034020 7.580305 2.497198 2.439105 1.764338 0.000000 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5.072550 9.537716 8.580515 7.526747 6.462574 7.666718 11.081683 10.705854 0.000000 8.027843 2.093093 2.659103 6.209351 6.252399 5.216198 3.924319 7.385346 7.164891 7.127196 6.335435 6.588151 4.915194 6.832880 8.510319 7.552379 7.087298 9.269604 8.858591 2.681583 1.091613 7.783597 8.278825 6.985845 8.150672 5.440114 6.145082 5.255147 9.087536 7.429948 7.480124 6.620361 8.013696 10.339885 9.681474 1.788211 0.000000 8.073502 2.093204 2.657903 6.209297 6.233831 5.210823 3.922341 7.758293 7.192860 7.125020 6.941750 6.582915 4.912656 6.849105 8.505784 7.543650 7.969155 9.261936 8.849356 2.680483 1.091632 8.258266 8.621562 6.867477 8.077530 6.118848 6.619132 5.225559 9.084223 7.419122 8.445599 7.664744 8.821484 10.331418 9.670555 1.788492 1.786643 0.000000 5.464477 3.982691 2.071926 3.175462 4.943359 1.013941 2.719674 6.983279 6.387594 3.233036 6.770281 2.166062 2.067399 4.535773 4.509343 2.924913 7.779253 4.894679 4.270346 2.642234 4.694523 6.872203 8.062146 6.757952 6.938117 5.752941 7.139543 4.396200 5.390957 2.871515 7.680418 7.894412 8.778581 5.975710 5.059592 5.716756 4.665793 4.658592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400372 0.2285605 0.1488978 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= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426534283266 -989.489676257028 -0.063141973762 -989.489711234183 -0.000034977155 -989.489982461974 -0.000271227791 -989.490007626647 -0.000025164673 -989.490011937726 -0.000004311079 -989.490012229589 -0.000000291863 -989.490012249894 -0.000000020306 -989.490012253366 -0.000000003472 -989.490012253556 -0.000000000190 -989.490012253588 -0.000000000032 -989.490012254 11 9.850146749656e+02 -5.683928345257e+03 2.021403933334e+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. 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7.21914 7.22256 7.24744 7.25741 7.26036 7.28629 7.29950 7.31564 7.31901 7.33934 7.35950 7.36272 7.36805 7.38132 7.38812 7.39024 7.40849 7.42607 7.43234 7.47712 7.48631 7.49931 7.50856 7.52996 7.56399 7.57656 7.59807 7.63360 7.64820 7.66131 7.68886 7.71183 7.76864 7.83668 7.85115 7.90660 7.91361 7.93480 7.94481 7.95167 7.96059 7.97369 8.00067 8.02595 8.04700 8.08237 8.11283 8.11601 8.16756 8.19037 8.22795 8.23517 8.23965 8.27613 8.29966 8.35379 8.37969 8.38846 8.43024 8.51972 8.53545 8.56825 8.65660 8.67428 9.37747 10.38171 10.38644 10.42722 10.47068 10.52912 10.59246 10.62753 10.67988 10.74194 10.78321 10.86647 10.96595 11.06525 11.17145 11.19990 11.34499 11.36630 11.52556 11.54440 11.88037 14.37313 14.40883 14.41388 14.46255 14.52073 14.52168 14.53736 14.65779 14.67821 14.79259 14.89202 14.98562 15.07450 15.11559 15.20577 24.11363 24.24456 24.30545 24.38179 24.49196 24.54341 24.93769 25.03439 25.14243 25.18926 25.25672 25.39540 25.42768 25.80477 36.07493 36.19801 36.24788 36.38715 50.21969 50.46462 50.47849 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 -0.840651 -0.530686 -0.768768 -1.048598 -0.719312 -0.999987 -1.113231 -0.059037 0.033820 0.387667 -0.364837 0.200155 1.521036 1.052201 0.023681 0.130610 -0.552779 -0.476874 -0.256463 1.129718 -0.015198 0.165248 0.141835 0.158438 0.154000 0.201511 0.157493 0.373405 0.188545 0.167976 0.153782 0.145836 0.153029 0.153288 0.154178 0.157855 0.163335 0.161444 0.316335 -0.00000 -0.0128 2.3888 0.3218 2.4104 -101.0885 -128.3482 -126.0606 1.6361 5.8593 -0.0034 17.4106 -9.8491 -7.5615 1.6361 5.8593 -0.0034 33.9032 67.2940 -11.1123 -40.1098 22.0492 6.3232 -16.6591 11.6699 -5.6418 -1.9816 -5294.8307 -3529.9054 -588.9985 -75.6599 168.2973 -215.9094 -36.5248 10.1863 18.5010 -1312.0012 -1111.3433 -687.5235 52.0005 39.6192 3.1579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4900123 RMSD=3.436e-09 Dipole=0.1033527,0.9414788,-0.0476 Quadrupole=12.2561522,-6.775699,-5.4804532,-3.5988481,4.518044,-0.6349256 PG=C01 [X(C14H18N4O3)] 0 -0.5812428492 -2.6917545491 0.4234388199 0 2.5144908806 2.7210002012 0.6662991849 0 0.4951232314 3.5383531347 0.0684982454 0 -0.8302904535 -0.4122323872 0.2722667477 0 1.2016781789 -1.3751230948 0.9616836098 0 -1.4497717602 1.6706068566 -0.1402675619 0 0.85290926 1.264582367 0.4616718052 0 2.8375948802 -2.9042717379 -0.1441634962 0 2.147637357 -2.4748590293 1.1544092772 0 -2.2098320759 -0.4385756741 -0.0505989191 0 3.6891525425 -1.8026890785 -0.7820107206 0 -2.5840290748 0.8878112959 -0.3075946264 0 -0.3878037769 0.9097560838 0.2103198765 0 -0.0524474394 -1.5930806165 0.5542653805 0 -3.148591174 -1.4634587967 -0.1284527856 0 -3.8801697117 1.2436376478 -0.6517954909 0 4.3706682507 -2.2583409834 -2.0737056619 0 -4.4555346013 -1.1110799941 -0.4741981687 0 -4.8187522206 0.2156705015 -0.7333721171 0 1.2057441469 2.5780580293 0.3692386366 0 3.0390111027 4.0640244775 0.6145514017 0 2.07592172 -3.2453229643 -0.8548733642 0 3.4684782917 -3.7721197124 0.0829982235 0 2.8873603435 -2.1295256184 1.8808739758 0 1.6121589831 -3.3155540682 1.5978782711 0 3.0610577324 -0.9293231176 -0.9917924442 0 4.4476036282 -1.4720231244 -0.0612665775 0 1.5368733823 -0.4106578681 0.9370834961 0 -2.879048584 -2.4883081443 0.0689432851 0 -4.141971919 2.2767749381 -0.8449293254 0 3.6313531024 -2.5642386129 -2.8218496049 0 4.9743617742 -1.4568272244 -2.5107360429 0 5.031712123 -3.1127963257 -1.892399014 0 -5.2044459484 -1.891738619 -0.5423720143 0 -5.8429787235 0.4497848403 -0.9996198448 0 4.0902268005 3.9720487112 0.8819726601 0 2.9404659058 4.476216813 -0.3914337478 0 2.5221342409 4.7060927569 1.3302661197 0 -1.3611819757 2.6747374589 -0.2495857281