Gaussian 16 GINC-GARGANTA PAULAPLA Optimization benomyl CONF66 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-3266882/Gau-7182.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266882/" 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 CONF66 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 1.216 1.3299 1.4226 1.2199 1.4045 1.3821 1.4262 1.4474 1.3285 1.0188 1.3771 1.3419 1.0108 1.3036 1.3575 1.5232 1.5229 1.0943 1.0948 1.0895 1.0917 1.3934 1.387 1.5209 1.0942 1.0944 1.3815 1.3902 1.0767 1.3871 1.0816 1.091 1.0919 1.0918 1.392 1.0818 1.0817 1.0907 1.0907 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.146 108.7384 123.3468 127.8728 122.6672 119.1559 117.621 110.8249 127.0094 122.1655 119.6932 112.1514 109.3555 109.168 109.85 109.5691 106.588 112.7114 109.2051 107.5087 110.5432 109.8952 106.7591 106.246 133.5705 120.1779 112.6469 109.4778 109.4437 109.5477 109.4003 106.1135 107.0896 130.1893 122.7206 107.1003 122.9082 129.9915 118.4061 125.8959 115.6919 117.3679 122.3862 120.2459 116.9972 121.2535 121.7492 111.4662 111.3324 111.4342 107.4419 107.4774 107.4719 121.9615 118.619 119.4195 120.7736 119.4862 119.7401 122.5876 109.5108 127.9015 111.9276 111.8763 105.9133 109.1898 108.8981 108.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.346 -179.5527 -61.5778 61.3418 179.8785 -0.1169 178.9914 177.6915 -3.2002 0.2558 -179.7803 -177.4249 2.5391 -4.3741 174.7723 172.9964 -7.8573 -98.1283 25.1442 140.6157 73.1122 -163.6153 -48.1437 -4.6998 176.2272 -176.0672 4.8597 0.2299 -179.4946 -179.9553 0.3202 -0.3016 179.7379 179.8732 -0.0873 -178.9292 1.0259 179.5181 -0.3737 -177.5462 59.929 -57.658 60.3409 -62.1839 -179.7709 -55.9201 -178.4449 63.9682 177.9662 -59.8852 56.0304 -60.203 61.9456 177.8612 56.5701 178.7187 -65.3657 -0.0632 179.6866 -179.3159 0.434 -179.3325 0.605 -0.3228 179.6146 179.4431 -60.6005 59.3723 57.334 177.2904 -62.7369 -58.5966 61.3599 -178.6674 179.4881 -0.4207 -0.1989 179.8923 0.0056 179.9828 -179.9332 0.044 -0.1261 179.9718 179.7822 -0.1199 0.2248 -179.8734 -179.7522 0.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1669.9653934897 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= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.26D-07 NBFU= 568 Berny optimization. local minimum Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00230 0.00368 0.00450 0.00478 0.00492 0.01381 0.01499 0.01944 0.02114 0.02135 0.02183 0.02210 0.02225 0.02232 0.02238 0.02253 0.02279 0.02299 0.02420 0.02508 0.02596 0.02897 0.03274 0.03620 0.03669 0.04273 0.04862 0.04914 0.05253 0.05381 0.05554 0.05594 0.08306 0.08409 0.09687 0.10247 0.10744 0.12145 0.12220 0.12270 0.12980 0.13832 0.15728 0.15964 0.15999 0.16000 0.16001 0.16002 0.16005 0.16017 0.16037 0.16086 0.16443 0.21725 0.21901 0.21968 0.22004 0.22123 0.22630 0.23556 0.24375 0.24594 0.24743 0.24992 0.25010 0.25412 0.26643 0.29982 0.30182 0.30205 0.30731 0.34030 0.34285 0.34299 0.34327 0.34347 0.34583 0.34604 0.34653 0.34711 0.34729 0.34902 0.35152 0.35764 0.35786 0.35816 0.35883 0.36519 0.37928 0.38613 0.40350 0.43483 0.43672 0.44541 0.45581 0.45822 0.46754 0.47170 0.47949 0.48086 0.49044 0.50813 0.54662 0.56525 0.60819 0.61123 0.82998 0.84309 0.97203 0.99329 -6.58938268e-10 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 2.31780 2.55039 2.72659 2.32800 2.67890 2.63743 2.72453 2.76252 2.52506 1.93002 2.62315 2.55589 1.91627 2.48482 2.57628 2.89307 2.89292 2.07066 2.07217 2.06358 2.06450 2.64928 2.63091 2.89136 2.07274 2.07318 2.62198 2.64003 2.03672 2.63482 2.04685 2.06821 2.06988 2.06969 2.64507 2.04833 2.04817 2.06281 2.06286 2.05715 2.03025 1.89206 2.15796 2.23304 2.12368 2.10101 2.04968 1.93441 2.23620 2.11257 2.08328 1.95927 1.90054 1.90169 1.91597 1.91661 1.86737 1.97036 1.89417 1.86481 1.92595 1.92581 1.87953 1.85869 2.32357 2.10092 1.96685 1.90588 1.90777 1.91162 1.91152 1.85693 1.86869 2.27583 2.13867 1.87093 2.14981 2.26245 2.07169 2.19072 2.02069 2.04805 2.11899 2.11615 2.04250 2.11114 2.12954 1.94396 1.93921 1.93854 1.88009 1.88031 1.87890 2.12681 2.07170 2.08468 2.10943 2.08445 2.08931 2.12979 1.91602 2.23737 1.93046 1.92996 1.83735 1.91716 1.92376 1.92397 0.00202 -3.13971 -1.06299 1.06474 -3.14073 0.00055 3.13644 3.12615 -0.02115 0.00017 3.13973 -3.12455 0.01502 -0.04363 3.08483 3.07872 -0.07599 -1.47201 0.66877 2.69106 1.52354 -2.61886 -0.59658 -0.07675 3.07899 -3.07641 0.07933 0.00119 -3.13800 -3.14035 0.00365 -0.00084 -3.14023 3.14070 0.00131 -3.13754 0.00154 3.13704 -0.00469 -3.13678 1.02347 -1.05154 1.02115 -1.10179 3.10638 -1.00990 -3.13284 1.07533 3.13761 -1.01706 1.00786 -1.02915 1.09938 3.12430 1.01926 -3.13540 -1.11048 -0.00104 3.13838 -3.13780 0.00162 -3.13709 0.00489 -0.00184 3.14014 3.14061 -1.04641 1.04463 1.01534 3.11150 -1.08065 -1.01495 1.08122 -3.11094 3.13888 -0.00233 0.00002 -3.14120 0.00053 -3.14093 -3.14145 0.00027 -0.00135 3.14139 3.13986 -0.00058 0.00110 3.14154 -3.14063 -0.00019 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00002 0.00002 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 2.31780 2.55039 2.72660 2.32799 2.67889 2.63744 2.72450 2.76252 2.52506 1.93001 2.62314 2.55588 1.91627 2.48482 2.57628 2.89307 2.89292 2.07066 2.07216 2.06358 2.06450 2.64927 2.63091 2.89137 2.07273 2.07318 2.62197 2.64003 2.03672 2.63482 2.04685 2.06821 2.06988 2.06969 2.64506 2.04833 2.04817 2.06280 2.06285 2.05715 2.03025 1.89206 2.15797 2.23303 2.12366 2.10102 2.04968 1.93441 2.23620 2.11258 2.08328 1.95927 1.90054 1.90169 1.91597 1.91661 1.86738 1.97037 1.89416 1.86480 1.92595 1.92581 1.87954 1.85869 2.32357 2.10091 1.96685 1.90588 1.90778 1.91162 1.91152 1.85694 1.86869 2.27583 2.13867 1.87093 2.14981 2.26244 2.07170 2.19071 2.02070 2.04805 2.11899 2.11615 2.04250 2.11114 2.12954 1.94396 1.93921 1.93854 1.88009 1.88031 1.87890 2.12681 2.07170 2.08468 2.10943 2.08445 2.08931 2.12979 1.91602 2.23737 1.93046 1.92996 1.83734 1.91716 1.92377 1.92397 0.00199 -3.13972 -1.06300 1.06473 -3.14074 0.00057 3.13647 3.12619 -0.02109 0.00014 3.13971 -3.12460 0.01497 -0.04359 3.08488 3.07879 -0.07592 -1.47182 0.66897 2.69125 1.52377 -2.61863 -0.59635 -0.07675 3.07898 -3.07645 0.07928 0.00118 -3.13802 -3.14033 0.00365 -0.00082 -3.14022 3.14070 0.00130 -3.13755 0.00154 3.13698 -0.00474 -3.13686 1.02339 -1.05163 1.02107 -1.10187 3.10629 -1.00999 -3.13292 1.07524 3.13753 -1.01713 1.00780 -1.02922 1.09930 3.12423 1.01919 -3.13547 -1.11055 -0.00104 3.13839 -3.13782 0.00162 -3.13710 0.00487 -0.00184 3.14014 3.14056 -1.04647 1.04457 1.01528 3.11144 -1.08071 -1.01501 1.08116 -3.11099 3.13891 -0.00231 0.00002 -3.14120 0.00053 -3.14093 -3.14144 0.00028 -0.00135 3.14139 3.13987 -0.00058 0.00110 3.14154 -3.14062 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000631 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.310841e-10 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 1.2265 1.3496 1.4428 1.2319 1.4176 1.3957 1.4418 1.4619 1.3362 1.0213 1.3881 1.3525 1.014 1.3149 1.3633 1.5309 1.5309 1.0957 1.0965 1.092 1.0925 1.4019 1.3922 1.53 1.0968 1.0971 1.3875 1.397 1.0778 1.3943 1.0831 1.0944 1.0953 1.0952 1.3997 1.0839 1.0838 1.0916 1.0916 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3247 108.407 123.642 127.9436 121.6777 120.3788 117.4378 110.8335 128.1249 121.0416 119.363 112.258 108.893 108.959 109.7769 109.8137 106.9926 112.8935 108.5277 106.8456 110.3488 110.341 107.6891 106.495 133.1305 120.3737 112.6923 109.1991 109.3074 109.5278 109.5222 106.3945 107.0681 130.3953 122.5365 107.1964 123.1749 129.6286 118.6991 125.5192 115.7768 117.3444 121.4091 121.2465 117.0266 120.9594 122.0139 111.3806 111.1088 111.0699 107.7211 107.7339 107.6532 121.8571 118.6998 119.4431 120.8615 119.43 119.7084 122.028 109.78 128.192 110.6074 110.5787 105.2721 109.8452 110.2236 110.2351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1156 -179.8921 -60.9046 61.0052 -179.9503 0.0315 179.7045 179.1154 -1.2115 0.0095 179.8933 -179.0234 0.8603 -2.5 176.748 176.3978 -4.3542 -84.3401 38.3179 154.1861 87.2924 -150.0496 -34.1814 -4.3972 176.4132 -176.2652 4.5452 0.0683 -179.7939 -179.9286 0.2091 -0.0484 -179.922 179.9489 0.0752 -179.7676 0.0882 179.7394 -0.2689 -179.7241 58.6406 -60.249 58.5073 -63.1279 177.9825 -57.8633 -179.4985 61.6118 179.7716 -58.2731 57.7464 -58.9657 62.9896 179.0091 58.3993 -179.6454 -63.6259 -0.0593 179.8162 -179.7828 0.0927 -179.742 0.2804 -0.1053 179.917 179.9439 -59.9548 59.8526 58.1745 178.2758 -61.9168 -58.1522 61.9491 -178.2435 179.8448 -0.1336 0.001 -179.9774 0.0303 -179.962 -179.992 0.0157 -0.0772 179.9885 179.901 -0.0333 0.063 179.9971 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0350073404 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 6.172600 0.000000 6.275976 2.236966 0.000000 2.272173 4.551490 4.139879 0.000000 2.266664 4.253676 4.993946 2.332729 0.000000 4.436801 4.148219 2.696217 2.191251 4.149536 0.000000 4.166105 2.194800 2.316314 2.359536 2.677749 2.397554 0.000000 3.673501 5.438236 6.703471 4.513638 2.473398 6.259079 4.545701 0.000000 2.833739 5.155332 6.263265 3.701849 1.447423 5.592423 3.972246 1.523222 0.000000 2.779961 5.677437 4.784130 1.404457 3.647310 2.228400 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5.045104 2.353645 0.000000 4.486497 4.177549 2.700995 2.212097 4.187325 0.000000 4.214470 2.219314 2.335185 2.384386 2.710427 2.413900 0.000000 3.455760 5.820311 6.972151 4.476378 2.494416 6.331129 4.747589 0.000000 2.828466 5.252903 6.345092 3.730265 1.461861 5.645833 4.030519 1.530948 0.000000 2.818470 5.729026 4.808738 1.417612 3.682675 2.243797 3.542502 5.624681 4.958324 0.000000 4.612294 7.042057 8.393357 5.931617 3.849239 7.840259 6.180768 1.530867 2.542207 7.040756 0.000000 4.167069 5.503288 4.076204 2.259119 4.591861 1.388109 3.541896 6.650859 5.988850 1.401936 8.130163 0.000000 3.616402 3.451380 2.775460 1.395669 2.884159 1.352520 1.314912 5.070662 4.340554 2.281887 6.564377 2.256457 0.000000 1.226527 5.026189 5.185333 1.441758 1.336206 3.618465 3.001969 3.252476 2.444186 2.520494 4.619591 3.648194 2.549731 0.000000 2.894211 7.087411 6.188901 2.578077 4.490425 3.564833 4.880327 6.130426 5.539564 1.392218 7.417010 2.424357 3.657016 3.173596 0.000000 5.246856 6.691313 4.987242 3.591903 5.943110 2.519578 4.861782 7.937619 7.311137 2.446001 9.401765 1.387490 3.612422 4.915086 2.852311 0.000000 5.636181 7.899498 9.240230 6.919778 5.041918 8.734261 7.144886 2.547904 3.910978 7.951860 1.530043 9.005325 7.519344 5.700255 8.278113 10.227812 0.000000 4.275875 8.035262 6.809292 3.767828 5.847272 4.108660 5.891495 7.494109 6.933777 2.382605 8.782192 2.742985 4.593699 4.547718 1.397042 2.430107 9.584592 0.000000 5.266363 7.873083 6.313196 4.162080 6.457779 3.717039 5.890585 8.289658 7.702566 2.775723 9.674441 2.372193 4.583413 5.258844 2.444403 1.394284 10.471752 1.399711 0.000000 5.571873 1.349610 1.231922 3.619241 3.999177 2.849812 1.363307 5.856403 5.216172 4.575687 7.236847 4.202283 2.312055 4.363847 5.961550 5.353093 8.125160 6.808304 6.561974 0.000000 7.676705 1.442849 2.654470 5.927775 5.754930 5.140014 3.555657 7.149375 6.643872 6.947123 8.303844 6.520984 4.674901 6.451874 8.330508 7.574070 9.080498 9.171015 8.849332 2.372833 0.000000 2.974897 6.292379 7.134850 4.220180 2.730207 6.143616 4.936606 1.095748 2.151938 5.174194 2.163186 6.272097 5.000236 3.030315 5.515077 7.472443 2.786490 6.833708 7.697064 6.120341 7.648628 0.000000 4.098765 5.174555 6.463163 4.603933 2.726666 6.173805 4.401541 1.096543 2.153376 5.829369 2.164247 6.676206 4.918870 3.624662 6.519021 7.987239 2.782963 7.845006 8.490128 5.342468 6.420795 1.762203 0.000000 2.566268 6.161717 7.092199 4.012235 2.084233 6.089735 4.765944 2.167706 1.092000 5.055358 2.783622 6.227508 4.863235 2.611607 5.395596 7.475034 4.211996 6.782051 7.694443 6.018189 7.566734 2.509163 3.063697 0.000000 3.802750 4.996613 6.395137 4.395816 2.063058 6.099432 4.188359 2.167972 1.092488 5.706803 2.796276 6.614963 4.758911 3.267755 6.403672 7.970538 4.218095 7.784920 8.470423 5.204670 6.305837 3.062555 2.500753 1.763798 0.000000 4.455847 7.751576 8.979986 6.117497 4.128810 8.172640 6.690548 2.156614 2.764957 7.113776 1.096844 8.313411 6.927509 4.712706 7.312821 9.535681 2.160101 8.666044 9.672642 7.842628 9.067697 2.506817 3.065402 2.556450 3.120925 0.000000 5.270000 6.878630 8.459029 6.387822 4.125157 8.196438 6.307825 2.158180 2.762592 7.602865 1.097081 8.622577 6.869913 5.113503 8.095115 9.944375 2.160206 9.482406 10.314250 7.254637 8.063113 3.065519 2.513725 3.095793 2.567626 1.756682 0.000000 3.157771 3.294587 4.180973 2.466634 1.021320 3.804333 1.876106 3.045179 2.165692 3.883865 4.408890 4.505288 2.452156 2.021436 4.929113 5.891992 5.526436 6.206393 6.611576 3.064845 4.734048 3.412265 2.917699 2.972638 2.368999 4.861190 4.528050 0.000000 2.325510 7.525349 6.905600 2.925324 4.328771 4.402823 5.309655 5.682534 5.137608 2.159597 6.835492 3.409482 4.216969 3.005074 1.077785 3.930076 7.695721 2.162275 3.422837 6.516018 8.848376 5.011186 6.227029 4.826972 6.068041 6.606107 7.567350 4.966844 0.000000 6.243967 6.835561 4.884703 4.409946 6.721835 2.847163 5.259654 8.760206 8.135320 3.426108 10.253182 2.155125 4.131485 5.801863 3.935350 1.083146 11.061782 3.422192 2.172197 5.487490 7.535978 8.343116 8.714540 8.375358 8.725389 10.451380 10.750887 6.538971 5.013132 0.000000 6.516149 8.813205 10.248454 7.920637 5.965377 9.777907 8.141076 3.501517 4.718320 8.948662 2.181698 10.037722 8.543668 6.649040 9.220023 11.259936 1.094448 10.529663 11.465897 9.109039 9.962434 3.790717 3.788918 4.890166 4.900930 2.503250 2.503142 6.467809 8.576726 12.111480 0.000000 6.096406 7.482581 8.913281 7.054421 5.208630 8.674122 6.971042 2.814155 4.234746 8.148951 2.178971 9.076698 7.470444 5.969191 8.618082 10.318790 1.095335 9.909715 10.681767 7.812909 8.562167 3.149802 2.602600 4.771731 4.434880 3.077966 2.523664 5.506262 8.151276 11.078733 1.768433 0.000000 5.403061 8.297202 9.412300 6.808854 5.211280 8.651468 7.321322 2.812730 4.235899 7.691492 2.178408 8.781543 7.523722 5.627133 7.882702 9.922889 1.095235 9.126240 10.059414 8.365189 9.520135 2.605236 3.141920 4.438043 4.778281 2.522792 3.077690 5.784903 7.261363 10.786425 1.768498 1.768303 0.000000 4.785341 9.073350 7.891884 4.690053 6.605698 5.190949 6.904870 8.074253 7.563523 3.365025 9.265162 3.826857 5.623139 5.276287 2.140331 3.404935 10.024617 1.083930 2.150737 7.866563 10.234234 7.342621 8.518312 7.290997 8.460384 9.046140 10.021909 7.069271 2.476809 4.312156 10.921267 10.431640 9.491547 0.000000 6.290043 8.816983 7.125321 5.244003 7.541076 4.639563 6.901760 9.344681 8.776975 3.859406 10.717764 3.360370 5.606768 6.334683 3.417559 2.145651 11.482938 2.153504 1.083843 7.486266 9.719710 8.719422 9.546015 8.743071 9.550329 10.694732 11.378071 7.688497 4.307733 2.501176 12.473041 11.697709 11.029693 2.469665 0.000000 8.071810 2.093338 2.657407 6.212185 6.240323 5.212015 3.924318 7.881154 7.206306 7.127889 9.054426 6.584546 4.914935 6.850139 8.510112 7.544733 9.934635 9.265680 8.851755 2.681132 1.091590 8.373220 7.244153 8.045760 6.845995 9.745364 8.797320 5.237562 9.089843 7.418521 10.812005 9.481960 10.373092 10.335804 9.672581 0.000000 8.047757 2.093006 2.659813 6.207734 6.252024 5.209010 3.923185 7.535562 7.194567 7.122481 8.739872 6.580113 4.912224 6.840542 8.504837 7.540864 9.378594 9.260758 8.847341 2.681421 1.091617 7.932271 6.731711 8.152360 6.971388 9.551860 8.586100 5.250106 9.084372 7.415665 10.298415 8.789297 9.740918 10.330810 9.668469 1.786685 0.000000 8.161462 2.023440 3.711406 6.619976 6.081546 6.082973 4.241396 7.204055 6.762709 7.747149 8.206521 7.445828 5.466313 6.950905 9.109800 8.559030 8.945119 10.034679 9.799820 3.244487 1.088598 7.825446 6.426111 7.719406 6.281869 9.019415 7.840650 5.073880 9.541038 8.574281 9.751939 8.370498 9.490491 11.081503 10.702179 1.788344 1.788491 0.000000 5.468275 3.978189 2.066283 3.175600 4.944064 1.014044 2.717896 7.060152 6.395444 3.233319 8.569714 2.166375 2.066898 4.536710 4.509474 2.924821 9.434047 4.894576 4.270305 2.637964 4.689269 6.941857 6.786019 6.920916 6.743306 8.976402 8.858162 4.402724 5.391281 2.870831 10.483449 9.283900 9.397529 5.975583 5.059439 4.657651 4.655901 5.711600 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063686 0.2117768 0.1303821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.41D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.57D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 -2.94306321e-01 9.44921451e-01 7.42942849e-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 -0.006739069 -0.017353812 -0.000006790 0.013560650 -0.004238348 -0.001688233 -0.010717001 0.015358419 0.003211313 0.000128320 -0.003983767 -0.000831675 0.004795579 0.002575499 -0.002208021 -0.004079116 0.010392444 0.001957469 0.008294542 -0.001859780 -0.001043767 -0.000045759 0.000694493 0.002098719 0.003633903 -0.004350049 -0.003380347 -0.003633855 -0.003351285 -0.000361752 0.000718333 -0.001416488 -0.001486307 -0.004994134 0.001712219 0.000715151 0.002167386 0.000974972 -0.000035170 0.003923308 0.005909345 -0.000045187 0.000324751 -0.005637809 -0.001001684 -0.002013034 0.004721966 0.000845656 0.002061710 -0.001098410 0.002393520 -0.003451908 -0.003703548 -0.000389212 -0.005063420 0.001387405 0.000542682 -0.002973040 -0.010091489 -0.001292546 0.006936266 0.011122616 0.001286263 -0.001399408 -0.000431909 0.000595703 0.000470326 0.001480256 0.000116854 -0.001604948 -0.000575519 0.000221759 0.001326509 0.000971843 -0.000813328 -0.001153467 -0.001399170 -0.000554981 0.001080849 0.000818929 -0.001342233 -0.000485488 0.002506746 0.000774886 0.001871647 -0.000205844 0.000007692 0.000242185 0.001278672 0.000145541 0.001663860 -0.001797882 -0.000362534 0.000870269 0.002171772 0.000547521 -0.001811518 -0.000645664 0.001508186 -0.001065075 -0.001215331 -0.000075297 -0.001557749 0.000372824 0.000129853 -0.002315387 -0.000694955 -0.001368219 -0.002104040 -0.001141991 0.001346577 0.001481201 -0.001361724 -0.000305370 0.001655823 0.002104353 0.000147304 0.017353812 0.003942393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.420648937699 -989.420729919915 -0.000080982216 -989.420730306682 -0.000000386767 -989.420730830063 -0.000000523381 -989.420730873773 -0.000000043709 -989.420730875716 -0.000000001944 -989.420730876285 -0.000000000568 -989.420730876303 -0.000000000018 -989.420730876341 -0.000000000039 -989.420730876 9 9.853103067766e+02 -5.624043179245e+03 1.991201204422e+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) PT44788.600S Thu Mar 17 19:33:47 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 -0.455007 -0.123003 -0.405620 -0.221345 -0.240002 -0.276671 -0.657255 0.035536 -0.175111 1.019783 -0.246593 0.364312 0.446054 -0.040597 -0.542995 -0.673852 -0.610020 -0.478238 -0.230983 0.248269 -0.138026 0.151900 0.147054 0.178165 0.170742 0.148236 0.146288 0.433985 0.176544 0.157936 0.145190 0.142630 0.143279 0.162080 0.163138 0.171837 0.172001 0.177114 0.413244 -0.00000 -19.17002 -19.11452 -19.10646 -14.39807 -14.38048 -14.33961 -14.31443 -10.32945 -10.32347 -10.31843 -10.23375 -10.23228 -10.21751 -10.20131 -10.18825 -10.18605 -10.18218 -10.17987 -10.15980 -10.15956 -10.15078 -1.11730 -1.08538 -1.05164 -1.02297 -0.94958 -0.93339 -0.92296 -0.86214 -0.79396 -0.76740 -0.76266 -0.73675 -0.72516 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0.24999 0.25409 0.25617 0.26210 0.26564 0.26760 0.27200 0.27401 0.27920 0.28202 0.28467 0.28795 0.29441 0.29595 0.30071 0.30417 0.30450 0.30705 0.30939 0.31222 0.31764 0.31999 0.32644 0.32738 0.33696 0.34135 0.34583 0.35014 0.35387 0.35887 0.36076 0.36324 0.36894 0.37964 0.39161 0.39417 0.40335 0.41284 0.41653 0.42000 0.42586 0.43454 0.43707 0.44266 0.45198 0.45733 0.46348 0.47411 0.47695 0.48325 0.49006 0.50355 0.51296 0.52236 0.52581 0.53627 0.53756 0.53941 0.54244 0.55161 0.55520 0.56051 0.56879 0.57313 0.58033 0.58703 0.59152 0.59956 0.60661 0.61567 0.61940 0.62549 0.62909 0.63693 0.64324 0.64404 0.65773 0.65934 0.66723 0.67224 0.67436 0.67926 0.68509 0.69111 0.69565 0.69611 0.70606 0.70859 0.71486 0.71862 0.72241 0.73023 0.73206 0.74116 0.74494 0.74597 0.75792 0.76197 0.77023 0.77396 0.78392 0.79000 0.79898 0.81923 0.82609 0.83469 0.84714 0.85709 0.86174 0.87487 0.88632 0.89414 0.89944 0.90930 0.91277 0.92044 0.92642 0.93888 0.94635 0.95632 0.96504 0.97565 0.98347 0.98647 0.99714 1.00515 1.00570 1.01702 1.01970 1.02360 1.02968 1.05812 1.06558 1.07277 1.07863 1.08573 1.09077 1.10212 1.10780 1.11508 1.12191 1.12962 1.14029 1.14772 1.15801 1.16232 1.16506 1.17700 1.18690 1.19941 1.20680 1.21339 1.23750 1.25989 1.26290 1.27080 1.29360 1.30325 1.31289 1.32219 1.34952 1.35808 1.37242 1.37919 1.38728 1.39736 1.40861 1.43379 1.44543 1.46164 1.47035 1.47597 1.48538 1.49794 1.51505 1.52469 1.52989 1.54262 1.54876 1.55011 1.55299 1.55750 1.56280 1.57103 1.57931 1.58431 1.59128 1.59480 1.60462 1.61531 1.62061 1.62676 1.63186 1.64824 1.65271 1.67002 1.67641 1.68459 1.69326 1.69891 1.70906 1.71137 1.71669 1.73135 1.73896 1.74257 1.74744 1.75063 1.76888 1.77478 1.78641 1.79402 1.80834 1.81910 1.84381 1.84801 1.86617 1.87294 1.87782 1.88369 1.88837 1.89380 1.89820 1.90214 1.90977 1.92203 1.93177 1.95916 1.97772 1.99178 2.00784 2.01701 2.02409 2.03268 2.05611 2.06022 2.07870 2.08940 2.10120 2.11594 2.12222 2.12984 2.13177 2.15448 2.17486 2.18197 2.18742 2.19762 2.20760 2.21292 2.22939 2.23759 2.27548 2.28347 2.31198 2.32677 2.33407 2.34569 2.35670 2.38497 2.39543 2.40191 2.42231 2.42846 2.43983 2.45864 2.47053 2.47454 2.48683 2.49628 2.51792 2.51975 2.52243 2.52725 2.54299 2.54506 2.55016 2.55725 2.58196 2.59752 2.60023 2.61708 2.62623 2.63016 2.64798 2.66456 2.67287 2.68140 2.69881 2.70177 2.70810 2.71520 2.72954 2.73450 2.73932 2.74621 2.76919 2.77271 2.77313 2.78025 2.78935 2.81250 2.81579 2.82474 2.82844 2.83705 2.84871 2.85494 2.86495 2.87466 2.87602 2.88528 2.90116 2.90836 2.91631 2.92203 2.93536 2.94630 2.95527 2.97063 2.98496 2.99741 3.00526 3.02746 3.03016 3.04700 3.05583 3.07399 3.12322 3.12797 3.20719 3.21315 3.22913 3.25947 3.31261 3.32265 3.34632 3.35095 3.36444 3.39143 3.42835 3.44921 3.46625 3.48760 3.52959 3.55026 3.57333 3.60634 3.63464 3.64409 3.67568 3.71514 3.75717 3.78357 3.79716 3.81684 3.81977 3.82514 3.85524 3.87522 3.87727 3.89169 3.89890 3.92318 3.93837 3.95882 3.97040 4.03629 4.04095 4.06611 4.10441 4.12061 4.12657 4.21735 4.21910 4.34960 4.46701 4.70885 4.78507 4.83920 4.89465 4.95491 4.97530 5.03635 5.07746 5.09718 5.17763 5.26266 5.33406 5.34847 5.43440 5.70772 5.82223 5.88711 23.62070 23.82009 23.85628 23.87922 23.88581 23.90752 23.91673 23.93166 23.94922 23.96683 23.97820 24.06198 24.09744 24.18594 35.52536 35.64680 35.70059 35.73065 49.92122 50.00596 50.05002 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 -0.449787 -0.145837 -0.403694 -0.189310 -0.276770 -0.285688 -0.630379 0.005380 -0.168734 1.004176 -0.239681 0.360534 0.416739 -0.016384 -0.544568 -0.656452 -0.614267 -0.470071 -0.231024 0.226287 -0.128129 0.155239 0.147592 0.180248 0.174213 0.148450 0.147192 0.438990 0.180226 0.160503 0.146127 0.142977 0.144624 0.164792 0.165701 0.173180 0.173548 0.178896 0.415163 -0.00000 -4.76481756e-01 7.86339096e-01 1.80691229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2111 1.9987 0.4593 2.3817 -104.6542 -121.2235 -127.3592 9.9167 -3.5885 -1.9699 13.0915 -3.4779 -9.6136 9.9167 -3.5885 -1.9699 -43.4003 104.8557 -5.7429 -5.0141 -20.1576 3.3710 8.8381 20.7339 2.5966 4.6953 -6094.2740 -3472.4521 -383.1823 87.9495 -155.9192 191.6331 -10.5172 -10.2921 15.5759 -1776.9692 -1210.7888 -775.2186 -17.3588 11.0878 -33.8148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4207309 3.955E-9 2.438E-6 13.1422826,-5.7420339,-7.4002487,-2.4493858,-1.9099463,-0.0246698 C01 [X(C14H18N4O3)] 0.0054719 0.9275273 0.1329531 -0.000000111 -0.000002378 0.000000591 -0.000001956 -0.000004400 -0.000001285 0.000006027 -0.000008321 -0.000002951 0.000002027 -0.000008662 -0.000001245 -0.000002514 0.000000125 -0.000000319 0.000006071 -0.000001982 -0.000002892 -0.000002452 -0.000000072 -0.000001397 -0.000001189 -0.000000076 0.000000664 0.000000874 -0.000002009 0.000001563 0.000003126 0.000002170 0.000000839 -0.000001420 -0.000000690 0.000000865 0.000000326 0.000000763 -0.000001086 -0.000000081 0.000004530 0.000002980 -0.000004295 0.000009915 0.000002113 -0.000001951 0.000000705 0.000002009 0.000001133 0.000001092 -0.000000339 -0.000000535 0.000000109 0.000002206 0.000000693 0.000002064 0.000001362 0.000000508 0.000000397 0.000000518 -0.000003692 0.000007068 -0.000003852 0.000001239 0.000003991 -0.000002122 -0.000000255 0.000000221 0.000000929 -0.000000158 -0.000000525 0.000000388 -0.000000547 -0.000000307 0.000001512 -0.000000898 -0.000001355 0.000000947 -0.000000452 -0.000000790 0.000002662 -0.000001109 -0.000001263 0.000001188 -0.000000086 -0.000001729 -0.000001175 -0.000001229 0.000001032 0.000001337 0.000000146 0.000000639 -0.000001089 -0.000001406 -0.000000186 0.000002161 -0.000000375 -0.000000268 0.000000550 -0.000000310 0.000000828 0.000001954 -0.000000426 0.000001329 0.000001650 0.000000402 0.000001774 0.000000464 0.000001898 -0.000001851 -0.000003371 0.000001964 -0.000000765 -0.000004016 0.000000931 -0.000001052 -0.000003180 0.000000084 -0.000000069 -0.000001132 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-GARGANTA PAULAPLA Optimization benomyl CONF66 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 CONF66 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/CONF66/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 1.2265 1.3496 1.4428 1.2319 1.4176 1.3957 1.4418 1.4619 1.3362 1.0213 1.3881 1.3525 1.014 1.3149 1.3633 1.5309 1.5309 1.0957 1.0965 1.092 1.0925 1.4019 1.3922 1.53 1.0968 1.0971 1.3875 1.397 1.0778 1.3943 1.0831 1.0944 1.0953 1.0952 1.3997 1.0839 1.0838 1.0916 1.0916 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 116.3247 108.407 123.642 127.9436 121.6777 120.3788 117.4378 110.8335 128.1249 121.0416 119.363 112.258 108.893 108.959 109.7769 109.8137 106.9926 112.8935 108.5277 106.8456 110.3488 110.341 107.6891 106.495 133.1305 120.3737 112.6923 109.1991 109.3074 109.5278 109.5222 106.3945 107.0681 130.3953 122.5365 107.1964 123.1749 129.6286 118.6991 125.5192 115.7768 117.3444 121.4091 121.2465 117.0266 120.9594 122.0139 111.3806 111.1088 111.0699 107.7211 107.7339 107.6532 121.8571 118.6998 119.4431 120.8615 119.43 119.7084 122.028 109.78 128.192 110.6074 110.5787 105.2721 109.8452 110.2236 110.2351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1156 -179.8921 -60.9046 61.0052 -179.9503 0.0315 179.7045 179.1154 -1.2115 0.0095 179.8933 -179.0234 0.8603 -2.5 176.748 176.3978 -4.3542 -84.3401 38.3179 154.1861 87.2924 -150.0496 -34.1814 -4.3972 176.4132 -176.2652 4.5452 0.0683 -179.7939 -179.9286 0.2091 -0.0484 -179.922 179.9489 0.0752 -179.7676 0.0882 179.7394 -0.2689 -179.7241 58.6406 -60.249 58.5073 -63.1279 177.9825 -57.8633 -179.4985 61.6118 179.7716 -58.2731 57.7464 -58.9657 62.9896 179.0091 58.3993 -179.6454 -63.6259 -0.0593 179.8162 -179.7828 0.0927 -179.742 0.2804 -0.1053 179.917 179.9439 -59.9548 59.8526 58.1745 178.2758 -61.9168 -58.1522 61.9491 -178.2435 179.8448 -0.1336 0.001 -179.9774 0.0303 -179.962 -179.992 0.0157 -0.0772 179.9885 179.901 -0.0333 0.063 179.9971 -179.9448 -0.0107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00208 0.00254 0.00276 0.00326 0.00392 0.00458 0.00493 0.00922 0.01225 0.01236 0.01520 0.01584 0.01647 0.01708 0.01896 0.01988 0.02391 0.02601 0.02810 0.03003 0.03039 0.03370 0.03467 0.03627 0.03786 0.03811 0.03908 0.04323 0.04511 0.04558 0.04736 0.05614 0.06917 0.07211 0.08248 0.08380 0.08400 0.09753 0.09890 0.10659 0.10814 0.11741 0.11868 0.12039 0.12166 0.12195 0.12542 0.12669 0.13710 0.14133 0.15778 0.16363 0.16454 0.17523 0.18551 0.18770 0.19216 0.19291 0.19410 0.20348 0.21358 0.22122 0.22306 0.23280 0.23736 0.24358 0.24796 0.27166 0.27499 0.28180 0.28687 0.30364 0.30716 0.31970 0.32306 0.32660 0.32755 0.32880 0.33012 0.33288 0.33352 0.33412 0.33630 0.33706 0.33982 0.34473 0.35511 0.35584 0.35723 0.35849 0.36026 0.36805 0.37401 0.38799 0.39595 0.40318 0.41346 0.41783 0.45021 0.45720 0.46448 0.48163 0.49539 0.50341 0.51429 0.53459 0.73331 0.75963 0.77723 0.84100 Angle between quadratic step and forces= 81.01 degrees. 1 2 0.00018727 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.31780 2.55039 2.72659 2.32800 2.67890 2.63743 2.72453 2.76252 2.52506 1.93002 2.62315 2.55589 1.91627 2.48482 2.57628 2.89307 2.89292 2.07066 2.07217 2.06358 2.06450 2.64928 2.63091 2.89136 2.07274 2.07318 2.62198 2.64003 2.03672 2.63482 2.04685 2.06821 2.06988 2.06969 2.64507 2.04833 2.04817 2.06281 2.06286 2.05715 2.03025 1.89206 2.15796 2.23304 2.12368 2.10101 2.04968 1.93441 2.23620 2.11257 2.08328 1.95927 1.90054 1.90169 1.91597 1.91661 1.86737 1.97036 1.89417 1.86481 1.92595 1.92581 1.87953 1.85869 2.32357 2.10092 1.96685 1.90588 1.90777 1.91162 1.91152 1.85693 1.86869 2.27583 2.13867 1.87093 2.14981 2.26245 2.07169 2.19072 2.02069 2.04805 2.11899 2.11615 2.04250 2.11114 2.12954 1.94396 1.93921 1.93854 1.88009 1.88031 1.87890 2.12681 2.07170 2.08468 2.10943 2.08445 2.08931 2.12979 1.91602 2.23737 1.93046 1.92996 1.83735 1.91716 1.92376 1.92397 0.00202 -3.13971 -1.06299 1.06474 -3.14073 0.00055 3.13644 3.12615 -0.02115 0.00017 3.13973 -3.12455 0.01502 -0.04363 3.08483 3.07872 -0.07599 -1.47201 0.66877 2.69106 1.52354 -2.61886 -0.59658 -0.07675 3.07899 -3.07641 0.07933 0.00119 -3.13800 -3.14035 0.00365 -0.00084 -3.14023 3.14070 0.00131 -3.13754 0.00154 3.13704 -0.00469 -3.13678 1.02347 -1.05154 1.02115 -1.10179 3.10638 -1.00990 -3.13284 1.07533 3.13761 -1.01706 1.00786 -1.02915 1.09938 3.12430 1.01926 -3.13540 -1.11048 -0.00104 3.13838 -3.13780 0.00162 -3.13709 0.00489 -0.00184 3.14014 3.14061 -1.04641 1.04463 1.01534 3.11150 -1.08065 -1.01495 1.08122 -3.11094 3.13888 -0.00233 0.00002 -3.14120 0.00053 -3.14093 -3.14145 0.00027 -0.00135 3.14139 3.13986 -0.00058 0.00110 3.14154 -3.14063 -0.00019 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00005 0.00007 -0.00002 -0.00001 -0.00006 -0.00005 0.00007 0.00007 0.00011 0.00012 0.00017 0.00018 0.00018 0.00022 0.00023 0.00023 -0.00001 -0.00002 -0.00006 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00008 -0.00006 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 0.00002 0.00002 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 2.31781 2.55039 2.72660 2.32798 2.67889 2.63745 2.72449 2.76252 2.52506 1.93001 2.62314 2.55588 1.91626 2.48481 2.57628 2.89307 2.89292 2.07066 2.07216 2.06358 2.06450 2.64927 2.63091 2.89136 2.07273 2.07318 2.62197 2.64002 2.03672 2.63481 2.04685 2.06821 2.06988 2.06969 2.64507 2.04833 2.04817 2.06280 2.06285 2.05715 2.03025 1.89206 2.15797 2.23303 2.12367 2.10101 2.04969 1.93441 2.23619 2.11258 2.08327 1.95927 1.90054 1.90169 1.91596 1.91661 1.86738 1.97037 1.89417 1.86480 1.92595 1.92581 1.87953 1.85869 2.32357 2.10091 1.96685 1.90588 1.90778 1.91162 1.91152 1.85693 1.86869 2.27583 2.13867 1.87093 2.14981 2.26245 2.07170 2.19070 2.02070 2.04805 2.11899 2.11615 2.04250 2.11115 2.12954 1.94396 1.93921 1.93854 1.88009 1.88031 1.87890 2.12681 2.07170 2.08468 2.10943 2.08445 2.08931 2.12980 1.91602 2.23737 1.93046 1.92996 1.83734 1.91717 1.92376 1.92397 0.00200 -3.13970 -1.06304 1.06470 -3.14077 0.00057 3.13647 3.12621 -0.02107 0.00014 3.13972 -3.12461 0.01496 -0.04357 3.08491 3.07883 -0.07588 -1.47184 0.66895 2.69123 1.52376 -2.61863 -0.59635 -0.07676 3.07897 -3.07647 0.07926 0.00118 -3.13802 -3.14033 0.00365 -0.00082 -3.14022 3.14070 0.00130 -3.13754 0.00155 3.13696 -0.00476 -3.13686 1.02339 -1.05163 1.02107 -1.10187 3.10630 -1.00998 -3.13293 1.07524 3.13749 -1.01718 1.00775 -1.02926 1.09926 3.12418 1.01914 -3.13552 -1.11060 -0.00104 3.13839 -3.13782 0.00161 -3.13710 0.00487 -0.00183 3.14014 3.14053 -1.04650 1.04454 1.01525 3.11141 -1.08074 -1.01503 1.08113 -3.11102 3.13890 -0.00231 0.00002 -3.14119 0.00053 -3.14093 -3.14144 0.00028 -0.00135 3.14139 3.13986 -0.00058 0.00110 3.14154 -3.14063 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000613 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093452e-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 1.2265 1.3496 1.4428 1.2319 1.4176 1.3957 1.4418 1.4619 1.3362 1.0213 1.3881 1.3525 1.014 1.3149 1.3633 1.5309 1.5309 1.0957 1.0965 1.092 1.0925 1.4019 1.3922 1.53 1.0968 1.0971 1.3875 1.397 1.0778 1.3943 1.0831 1.0944 1.0953 1.0952 1.3997 1.0839 1.0838 1.0916 1.0916 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3247 108.407 123.642 127.9436 121.6777 120.3788 117.4378 110.8335 128.1249 121.0416 119.363 112.258 108.893 108.959 109.7769 109.8137 106.9926 112.8935 108.5277 106.8456 110.3488 110.341 107.6891 106.495 133.1305 120.3737 112.6923 109.1991 109.3074 109.5278 109.5222 106.3945 107.0681 130.3953 122.5365 107.1964 123.1749 129.6286 118.6991 125.5192 115.7768 117.3444 121.4091 121.2465 117.0266 120.9594 122.0139 111.3806 111.1088 111.0699 107.7211 107.7339 107.6532 121.8571 118.6998 119.4431 120.8615 119.43 119.7084 122.028 109.78 128.192 110.6074 110.5787 105.2721 109.8452 110.2236 110.2351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1156 -179.8921 -60.9046 61.0052 -179.9503 0.0315 179.7045 179.1154 -1.2115 0.0095 179.8933 -179.0234 0.8603 -2.5 176.748 176.3978 -4.3542 -84.3401 38.3179 154.1861 87.2924 -150.0496 -34.1814 -4.3972 176.4132 -176.2652 4.5452 0.0683 -179.7939 -179.9286 0.2091 -0.0484 -179.922 179.9489 0.0752 -179.7676 0.0882 179.7394 -0.2689 -179.7241 58.6406 -60.249 58.5073 -63.1279 177.9825 -57.8633 -179.4985 61.6118 179.7716 -58.2731 57.7464 -58.9657 62.9896 179.0091 58.3993 -179.6454 -63.6259 -0.0593 179.8162 -179.7828 0.0927 -179.742 0.2804 -0.1053 179.917 179.9439 -59.9548 59.8526 58.1745 178.2758 -61.9168 -58.1522 61.9491 -178.2435 179.8448 -0.1336 0.001 -179.9774 0.0303 -179.962 -179.992 0.0157 -0.0772 179.9885 179.901 -0.0333 0.063 179.9971 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1658.1464774392 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 -0.0350542578 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.249568 0.000000 6.338156 2.258885 0.000000 2.298130 4.601413 4.171125 0.000000 2.279064 4.314627 5.045104 2.353645 0.000000 4.486497 4.177549 2.700995 2.212097 4.187325 0.000000 4.214470 2.219314 2.335185 2.384386 2.710427 2.413900 0.000000 3.455760 5.820311 6.972151 4.476378 2.494416 6.331129 4.747589 0.000000 2.828466 5.252903 6.345092 3.730265 1.461861 5.645833 4.030519 1.530948 0.000000 2.818470 5.729026 4.808738 1.417612 3.682675 2.243797 3.542502 5.624681 4.958324 0.000000 4.612294 7.042057 8.393357 5.931617 3.849239 7.840259 6.180768 1.530867 2.542207 7.040756 0.000000 4.167069 5.503288 4.076204 2.259119 4.591861 1.388109 3.541896 6.650859 5.988850 1.401936 8.130163 0.000000 3.616402 3.451380 2.775460 1.395669 2.884159 1.352520 1.314912 5.070662 4.340554 2.281887 6.564377 2.256457 0.000000 1.226527 5.026189 5.185333 1.441758 1.336206 3.618465 3.001969 3.252476 2.444186 2.520494 4.619591 3.648194 2.549731 0.000000 2.894211 7.087411 6.188901 2.578077 4.490425 3.564833 4.880327 6.130426 5.539564 1.392218 7.417010 2.424357 3.657016 3.173596 0.000000 5.246856 6.691313 4.987242 3.591903 5.943110 2.519578 4.861782 7.937619 7.311137 2.446001 9.401765 1.387490 3.612422 4.915086 2.852311 0.000000 5.636181 7.899498 9.240230 6.919778 5.041918 8.734261 7.144886 2.547904 3.910978 7.951860 1.530043 9.005325 7.519344 5.700255 8.278113 10.227812 0.000000 4.275875 8.035262 6.809292 3.767828 5.847272 4.108660 5.891495 7.494109 6.933777 2.382605 8.782192 2.742985 4.593699 4.547718 1.397042 2.430107 9.584592 0.000000 5.266363 7.873083 6.313196 4.162080 6.457779 3.717039 5.890585 8.289658 7.702566 2.775723 9.674441 2.372193 4.583413 5.258844 2.444403 1.394284 10.471752 1.399711 0.000000 5.571873 1.349610 1.231922 3.619241 3.999177 2.849812 1.363307 5.856403 5.216172 4.575687 7.236847 4.202283 2.312055 4.363847 5.961550 5.353093 8.125160 6.808304 6.561974 0.000000 7.676705 1.442849 2.654470 5.927775 5.754930 5.140014 3.555657 7.149375 6.643872 6.947123 8.303844 6.520984 4.674901 6.451874 8.330508 7.574070 9.080498 9.171015 8.849332 2.372833 0.000000 2.974897 6.292379 7.134850 4.220180 2.730207 6.143616 4.936606 1.095748 2.151938 5.174194 2.163186 6.272097 5.000236 3.030315 5.515077 7.472443 2.786490 6.833708 7.697064 6.120341 7.648628 0.000000 4.098765 5.174555 6.463163 4.603933 2.726666 6.173805 4.401541 1.096543 2.153376 5.829369 2.164247 6.676206 4.918870 3.624662 6.519021 7.987239 2.782963 7.845006 8.490128 5.342468 6.420795 1.762203 0.000000 2.566268 6.161717 7.092199 4.012235 2.084233 6.089735 4.765944 2.167706 1.092000 5.055358 2.783622 6.227508 4.863235 2.611607 5.395596 7.475034 4.211996 6.782051 7.694443 6.018189 7.566734 2.509163 3.063697 0.000000 3.802750 4.996613 6.395137 4.395816 2.063058 6.099432 4.188359 2.167972 1.092488 5.706803 2.796276 6.614963 4.758911 3.267755 6.403672 7.970538 4.218095 7.784920 8.470423 5.204670 6.305837 3.062555 2.500753 1.763798 0.000000 4.455847 7.751576 8.979986 6.117497 4.128810 8.172640 6.690548 2.156614 2.764957 7.113776 1.096844 8.313411 6.927509 4.712706 7.312821 9.535681 2.160101 8.666044 9.672642 7.842628 9.067697 2.506817 3.065402 2.556450 3.120925 0.000000 5.270000 6.878630 8.459029 6.387822 4.125157 8.196438 6.307825 2.158180 2.762592 7.602865 1.097081 8.622577 6.869913 5.113503 8.095115 9.944375 2.160206 9.482406 10.314250 7.254637 8.063113 3.065519 2.513725 3.095793 2.567626 1.756682 0.000000 3.157771 3.294587 4.180973 2.466634 1.021320 3.804333 1.876106 3.045179 2.165692 3.883865 4.408890 4.505288 2.452156 2.021436 4.929113 5.891992 5.526436 6.206393 6.611576 3.064845 4.734048 3.412265 2.917699 2.972638 2.368999 4.861190 4.528050 0.000000 2.325510 7.525349 6.905600 2.925324 4.328771 4.402823 5.309655 5.682534 5.137608 2.159597 6.835492 3.409482 4.216969 3.005074 1.077785 3.930076 7.695721 2.162275 3.422837 6.516018 8.848376 5.011186 6.227029 4.826972 6.068041 6.606107 7.567350 4.966844 0.000000 6.243967 6.835561 4.884703 4.409946 6.721835 2.847163 5.259654 8.760206 8.135320 3.426108 10.253182 2.155125 4.131485 5.801863 3.935350 1.083146 11.061782 3.422192 2.172197 5.487490 7.535978 8.343116 8.714540 8.375358 8.725389 10.451380 10.750887 6.538971 5.013132 0.000000 6.516149 8.813205 10.248454 7.920637 5.965377 9.777907 8.141076 3.501517 4.718320 8.948662 2.181698 10.037722 8.543668 6.649040 9.220023 11.259936 1.094448 10.529663 11.465897 9.109039 9.962434 3.790717 3.788918 4.890166 4.900930 2.503250 2.503142 6.467809 8.576726 12.111480 0.000000 6.096406 7.482581 8.913281 7.054421 5.208630 8.674122 6.971042 2.814155 4.234746 8.148951 2.178971 9.076698 7.470444 5.969191 8.618082 10.318790 1.095335 9.909715 10.681767 7.812909 8.562167 3.149802 2.602600 4.771731 4.434880 3.077966 2.523664 5.506262 8.151276 11.078733 1.768433 0.000000 5.403061 8.297202 9.412300 6.808854 5.211280 8.651468 7.321322 2.812730 4.235899 7.691492 2.178408 8.781543 7.523722 5.627133 7.882702 9.922889 1.095235 9.126240 10.059414 8.365189 9.520135 2.605236 3.141920 4.438043 4.778281 2.522792 3.077690 5.784903 7.261363 10.786425 1.768498 1.768303 0.000000 4.785341 9.073350 7.891884 4.690053 6.605698 5.190949 6.904870 8.074253 7.563523 3.365025 9.265162 3.826857 5.623139 5.276287 2.140331 3.404935 10.024617 1.083930 2.150737 7.866563 10.234234 7.342621 8.518312 7.290997 8.460384 9.046140 10.021909 7.069271 2.476809 4.312156 10.921267 10.431640 9.491547 0.000000 6.290043 8.816983 7.125321 5.244003 7.541076 4.639563 6.901760 9.344681 8.776975 3.859406 10.717764 3.360370 5.606768 6.334683 3.417559 2.145651 11.482938 2.153504 1.083843 7.486266 9.719710 8.719422 9.546015 8.743071 9.550329 10.694732 11.378071 7.688497 4.307733 2.501176 12.473041 11.697709 11.029693 2.469665 0.000000 8.071810 2.093338 2.657407 6.212185 6.240323 5.212015 3.924318 7.881154 7.206306 7.127889 9.054426 6.584546 4.914935 6.850139 8.510112 7.544733 9.934635 9.265680 8.851755 2.681132 1.091590 8.373220 7.244153 8.045760 6.845995 9.745364 8.797320 5.237562 9.089843 7.418521 10.812005 9.481960 10.373092 10.335804 9.672581 0.000000 8.047757 2.093006 2.659813 6.207734 6.252024 5.209010 3.923185 7.535562 7.194567 7.122481 8.739872 6.580113 4.912224 6.840542 8.504837 7.540864 9.378594 9.260758 8.847341 2.681421 1.091617 7.932271 6.731711 8.152360 6.971388 9.551860 8.586100 5.250106 9.084372 7.415665 10.298415 8.789297 9.740918 10.330810 9.668469 1.786685 0.000000 8.161462 2.023440 3.711406 6.619976 6.081546 6.082973 4.241396 7.204055 6.762709 7.747149 8.206521 7.445828 5.466313 6.950905 9.109800 8.559030 8.945119 10.034679 9.799820 3.244487 1.088598 7.825446 6.426111 7.719406 6.281869 9.019415 7.840650 5.073880 9.541038 8.574281 9.751939 8.370498 9.490491 11.081503 10.702179 1.788344 1.788491 0.000000 5.468275 3.978189 2.066283 3.175600 4.944064 1.014044 2.717896 7.060152 6.395444 3.233319 8.569714 2.166375 2.066898 4.536710 4.509474 2.924821 9.434047 4.894576 4.270305 2.637964 4.689269 6.941857 6.786019 6.920916 6.743306 8.976402 8.858162 4.402724 5.391281 2.870831 10.483449 9.283900 9.397529 5.975583 5.059439 4.657651 4.655901 5.711600 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063686 0.2117768 0.1303821 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= 1.41D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.57D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420730876304 -989.420730876 1 9.853103059389e+02 -5.624043181360e+03 1.991201207374e+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. 12106 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= 740000000 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= 2.88D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.42D+01 1.08D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.12D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.42D-03 3.03D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.96D-06 1.39D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.54D-09 4.36D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.76D-12 3.27D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.04D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 730 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.385 39.295 363.671 -24.265 3.839 179.161 343.476 33.595 386.909 -30.030 5.366 199.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26201.600S Thu Mar 17 20:30:44 2022 -19.17002 -19.11452 -19.10646 -14.39807 -14.38048 -14.33961 -14.31443 -10.32945 -10.32347 -10.31843 -10.23375 -10.23228 -10.21751 -10.20131 -10.18825 -10.18605 -10.18218 -10.17987 -10.15980 -10.15956 -10.15078 -1.11730 -1.08538 -1.05164 -1.02297 -0.94958 -0.93339 -0.92296 -0.86214 -0.79396 -0.76740 -0.76266 -0.73675 -0.72516 -0.69429 -0.65549 -0.64395 -0.62893 -0.59582 -0.59118 -0.57876 -0.55636 -0.54736 -0.54358 -0.52497 -0.50749 -0.48960 -0.48539 -0.47821 -0.46946 -0.46443 -0.45389 -0.45156 -0.44752 -0.43948 -0.43318 -0.42087 -0.41264 -0.40915 -0.38406 -0.38139 -0.37230 -0.37021 -0.36677 -0.35365 -0.35262 -0.33775 -0.33542 -0.33102 -0.32226 -0.31436 -0.30620 -0.29686 -0.28192 -0.27095 -0.25307 -0.23205 -0.04667 -0.02228 -0.00424 0.00137 0.01441 0.01602 0.02353 0.02661 0.02965 0.03176 0.03778 0.04175 0.04535 0.04687 0.05079 0.05585 0.05736 0.05864 0.06793 0.07112 0.07251 0.07532 0.07841 0.08026 0.08324 0.08701 0.09145 0.09766 0.10428 0.10738 0.11275 0.11557 0.12028 0.12230 0.12796 0.12939 0.13285 0.13785 0.14026 0.14341 0.14896 0.15202 0.15396 0.15625 0.15812 0.16214 0.16467 0.17129 0.17306 0.17526 0.17723 0.17889 0.18103 0.18374 0.18771 0.19242 0.19650 0.19933 0.20094 0.20370 0.20638 0.20820 0.21096 0.21435 0.21759 0.21921 0.22414 0.22594 0.22801 0.22814 0.23063 0.23594 0.23918 0.24573 0.24743 0.24812 0.24999 0.25409 0.25617 0.26210 0.26564 0.26760 0.27200 0.27401 0.27920 0.28202 0.28467 0.28795 0.29441 0.29595 0.30071 0.30417 0.30450 0.30705 0.30939 0.31222 0.31764 0.31999 0.32644 0.32738 0.33696 0.34135 0.34583 0.35014 0.35387 0.35887 0.36076 0.36324 0.36894 0.37964 0.39161 0.39417 0.40335 0.41284 0.41653 0.42000 0.42586 0.43454 0.43707 0.44266 0.45198 0.45733 0.46348 0.47411 0.47695 0.48325 0.49006 0.50355 0.51296 0.52236 0.52581 0.53627 0.53756 0.53941 0.54244 0.55161 0.55520 0.56051 0.56879 0.57313 0.58033 0.58703 0.59152 0.59956 0.60661 0.61567 0.61940 0.62549 0.62909 0.63693 0.64324 0.64404 0.65773 0.65934 0.66723 0.67224 0.67436 0.67926 0.68509 0.69111 0.69565 0.69611 0.70606 0.70859 0.71486 0.71862 0.72241 0.73023 0.73206 0.74116 0.74494 0.74597 0.75792 0.76197 0.77023 0.77396 0.78392 0.79000 0.79898 0.81923 0.82609 0.83469 0.84714 0.85709 0.86174 0.87487 0.88632 0.89414 0.89944 0.90930 0.91277 0.92044 0.92642 0.93888 0.94635 0.95632 0.96504 0.97565 0.98347 0.98647 0.99714 1.00515 1.00570 1.01702 1.01970 1.02360 1.02968 1.05812 1.06558 1.07277 1.07863 1.08573 1.09077 1.10212 1.10780 1.11508 1.12191 1.12962 1.14029 1.14772 1.15801 1.16232 1.16506 1.17700 1.18690 1.19941 1.20680 1.21339 1.23750 1.25989 1.26290 1.27080 1.29360 1.30325 1.31289 1.32219 1.34952 1.35808 1.37242 1.37919 1.38728 1.39736 1.40861 1.43379 1.44543 1.46164 1.47035 1.47597 1.48538 1.49794 1.51505 1.52469 1.52989 1.54262 1.54876 1.55011 1.55299 1.55750 1.56280 1.57103 1.57931 1.58431 1.59128 1.59480 1.60462 1.61531 1.62061 1.62676 1.63186 1.64824 1.65271 1.67002 1.67641 1.68459 1.69326 1.69891 1.70906 1.71137 1.71669 1.73135 1.73896 1.74257 1.74744 1.75063 1.76888 1.77478 1.78641 1.79402 1.80834 1.81910 1.84381 1.84801 1.86617 1.87294 1.87782 1.88369 1.88837 1.89380 1.89820 1.90214 1.90977 1.92203 1.93177 1.95916 1.97772 1.99178 2.00784 2.01701 2.02409 2.03268 2.05611 2.06022 2.07870 2.08940 2.10120 2.11594 2.12222 2.12984 2.13177 2.15448 2.17486 2.18197 2.18742 2.19762 2.20760 2.21292 2.22939 2.23759 2.27548 2.28347 2.31198 2.32677 2.33407 2.34569 2.35670 2.38497 2.39543 2.40191 2.42231 2.42846 2.43983 2.45864 2.47053 2.47454 2.48683 2.49628 2.51792 2.51975 2.52243 2.52725 2.54299 2.54506 2.55016 2.55725 2.58196 2.59752 2.60023 2.61708 2.62623 2.63016 2.64798 2.66456 2.67287 2.68140 2.69881 2.70177 2.70810 2.71520 2.72954 2.73450 2.73932 2.74621 2.76919 2.77271 2.77313 2.78025 2.78935 2.81250 2.81579 2.82474 2.82844 2.83705 2.84871 2.85494 2.86495 2.87466 2.87602 2.88528 2.90116 2.90836 2.91631 2.92203 2.93536 2.94630 2.95527 2.97063 2.98496 2.99741 3.00526 3.02746 3.03016 3.04700 3.05583 3.07399 3.12322 3.12797 3.20719 3.21315 3.22913 3.25947 3.31261 3.32265 3.34632 3.35095 3.36444 3.39143 3.42835 3.44921 3.46625 3.48760 3.52959 3.55026 3.57333 3.60634 3.63464 3.64409 3.67568 3.71514 3.75717 3.78357 3.79716 3.81684 3.81977 3.82514 3.85524 3.87522 3.87727 3.89169 3.89890 3.92318 3.93837 3.95882 3.97040 4.03629 4.04095 4.06611 4.10441 4.12061 4.12657 4.21735 4.21910 4.34960 4.46701 4.70885 4.78507 4.83920 4.89465 4.95491 4.97530 5.03635 5.07746 5.09718 5.17763 5.26266 5.33406 5.34847 5.43440 5.70772 5.82223 5.88711 23.62070 23.82009 23.85628 23.87922 23.88581 23.90752 23.91673 23.93166 23.94922 23.96683 23.97820 24.06198 24.09744 24.18594 35.52536 35.64680 35.70059 35.73065 49.92122 50.00596 50.05002 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 -0.449787 -0.145837 -0.403694 -0.189310 -0.276770 -0.285688 -0.630379 0.005380 -0.168734 1.004176 -0.239682 0.360534 0.416739 -0.016384 -0.544567 -0.656452 -0.614267 -0.470071 -0.231024 0.226286 -0.128129 0.155239 0.147592 0.180248 0.174213 0.148450 0.147192 0.438990 0.180226 0.160503 0.146127 0.142977 0.144624 0.164792 0.165701 0.173180 0.173548 0.178896 0.415163 -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 -0.449787 -0.145837 -0.403694 -0.189310 0.162219 0.129474 -0.630379 0.308211 0.185728 1.004176 0.055960 0.360534 0.416739 -0.016384 -0.364341 -0.495948 -0.180539 -0.305280 -0.065323 0.226286 0.397495 -0.00000 -4.76480442e-01 7.86338152e-01 1.80691799e-01 3.26385086e+02 3.92947534e+01 3.63671282e+02 -2.42652309e+01 3.83942248e+00 1.79161315e+02 -6.4465 -4.7739 -0.0007 0.0003 0.0006 6.5553 14.7313 29.3894 47.8156 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 14.7022 29.2990 47.8098 54.9269 65.6711 72.0673 88.0459 96.0782 118.2192 130.6097 169.2005 175.4752 206.3305 214.6874 241.9428 253.7473 274.9909 289.2784 303.0725 327.6215 351.2759 395.0554 413.1825 428.6839 434.8210 496.9348 554.4803 576.8617 605.4450 637.4260 652.0547 678.3904 728.6434 733.5498 745.4668 749.8842 758.0250 762.0007 770.8361 793.7406 798.6440 844.7856 868.4592 896.6298 913.1347 939.0130 954.6742 960.4081 977.1961 993.0708 1010.5313 1036.2268 1053.4520 1062.8477 1102.0359 1124.8063 1130.7140 1153.2576 1171.3244 1177.9671 1186.1521 1209.5546 1216.1193 1230.6551 1263.7956 1272.9072 1285.5308 1298.5524 1313.6226 1328.3052 1345.3432 1354.5449 1380.9912 1390.5312 1407.7480 1409.3678 1412.3640 1472.2802 1473.9906 1477.0457 1478.5822 1483.5635 1486.2077 1490.2373 1493.3010 1500.2830 1507.9860 1578.9394 1612.6272 1636.1948 1646.8282 1660.6570 1715.3807 3002.9701 3011.2109 3014.5318 3026.4818 3046.5066 3052.4570 3056.5462 3073.3270 3076.2704 3103.2320 3123.1681 3153.8337 3175.5313 3188.6990 3201.0520 3255.2423 3375.9912 3556.1027 3.7459 4.8533 5.1800 4.9275 4.9131 1.8645 4.8637 3.9061 2.5376 3.5363 3.2401 1.3139 3.4079 4.4655 5.3041 1.1533 5.9503 5.5196 4.3540 4.5326 6.5410 6.6777 7.2046 3.0104 3.2774 4.7280 6.4330 3.6027 1.1215 6.6741 6.1287 1.3963 3.7281 5.5900 1.5678 2.3430 1.6135 2.5751 3.7285 2.1516 11.2391 2.0959 1.3754 4.1131 1.8897 2.7208 1.3642 5.3937 1.7426 1.2825 4.1795 2.1470 4.3156 2.4785 4.3627 2.4502 2.2628 2.5369 1.2744 1.1243 1.9910 1.5057 1.9783 2.4836 1.3391 2.5120 4.3588 1.2995 2.9392 1.1050 1.1160 3.1407 1.3799 4.1553 1.3006 1.5001 4.1979 1.0731 1.1884 1.0568 1.0719 1.0542 1.0392 1.1001 2.6224 1.1007 2.8918 1.8058 6.4154 7.2839 8.5866 6.8344 10.0011 1.0580 1.0410 1.0561 1.0997 1.0300 1.0991 1.0638 1.1032 1.1016 1.1075 1.1083 1.1063 1.0879 1.0925 1.0966 1.0935 1.0830 1.0823 0.0005 0.0025 0.0070 0.0088 0.0125 0.0057 0.0222 0.0212 0.0209 0.0355 0.0547 0.0238 0.0855 0.1213 0.1829 0.0438 0.2651 0.2721 0.2356 0.2866 0.4755 0.6140 0.7247 0.3259 0.3651 0.6879 1.1653 0.7064 0.2422 1.5977 1.5353 0.3786 1.1662 1.7722 0.5133 0.7763 0.5462 0.8810 1.3053 0.7987 4.2237 0.8813 0.6112 1.9483 0.9284 1.4135 0.7325 2.9312 0.9804 0.7452 2.5146 1.3583 2.8218 1.6496 3.1217 1.8264 1.7046 1.9879 1.0302 0.9192 1.6505 1.2979 1.7238 2.2162 1.2602 2.3981 4.2440 1.2911 2.9883 1.1487 1.1901 3.3951 1.5505 4.7338 1.5186 1.7556 4.9337 1.3705 1.5212 1.3585 1.3807 1.3671 1.3524 1.4394 3.4454 1.4598 3.8745 2.6525 9.8297 11.4890 13.7205 11.1049 17.3387 5.6212 5.5612 5.6545 5.9349 5.6323 6.0336 5.8557 6.1392 6.1420 6.2837 6.3695 6.4834 6.4636 6.5448 6.6201 6.8271 7.2725 8.0636 0.3567 1.3546 4.3596 6.4977 0.3999 1.6604 0.2136 0.4924 0.4056 7.6344 12.2331 0.1070 1.0270 4.5457 6.9950 0.5251 1.4097 2.2069 9.9108 45.1356 0.1347 18.6324 2.4834 6.6835 5.1798 43.8459 0.3959 13.1526 126.7385 24.2566 14.3680 122.2354 5.0773 30.0423 8.9635 19.2123 111.1910 38.5876 11.5447 3.7831 66.2571 23.4041 0.0252 0.5884 1.7743 7.4296 5.0624 14.5425 7.3923 0.0784 10.0492 29.7588 39.8493 2.8101 28.4439 389.2568 13.9489 728.4275 1.1191 6.1022 74.2406 80.1079 79.4597 452.3190 21.9979 338.0058 576.7935 2.0457 552.2244 11.2782 17.1830 145.1722 5.9650 386.2644 7.9639 44.3153 40.3908 8.3635 135.6750 25.7196 20.5033 18.9182 10.7808 26.9051 155.9630 16.8488 13.8190 906.2673 1455.7316 83.6272 644.8449 140.2345 926.3849 39.9036 25.4925 72.8768 10.3484 46.2969 24.9447 66.7210 105.4475 74.1505 47.9966 27.8379 18.8132 2.9677 13.3863 5.4602 3.1205 585.8238 315.9071 -0.04 -0.07 0.05 0.08 -0.06 0.03 0.07 -0.02 0.05 -0.02 -0.04 -0.01 -0.03 -0.08 -0.09 0.01 -0.01 0.02 0.03 -0.05 0.00 -0.02 0.10 -0.03 -0.03 -0.09 -0.05 -0.04 -0.02 -0.02 -0.01 0.11 0.01 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.03 -0.06 -0.01 -0.07 -0.01 -0.04 -0.02 0.03 0.00 0.00 0.31 0.04 -0.08 0.01 -0.04 -0.06 0.03 -0.02 0.06 -0.04 0.03 0.11 -0.05 0.05 0.01 0.16 0.08 -0.04 0.18 -0.15 -0.02 -0.17 0.07 -0.04 -0.16 -0.17 0.02 0.03 0.14 -0.03 0.04 -0.10 -0.02 -0.07 -0.10 -0.08 -0.02 -0.06 -0.01 0.04 0.02 0.01 0.31 0.07 -0.02 0.40 -0.08 0.03 0.38 0.16 -0.10 0.02 -0.06 -0.06 0.05 -0.02 0.11 -0.03 0.07 0.13 -0.06 0.06 0.12 -0.07 0.04 0.03 0.00 0.03 0.00 0.02 -0.15 -0.00 0.01 -0.08 0.04 -0.01 0.13 0.00 0.01 -0.11 -0.01 0.02 -0.15 0.04 -0.01 0.06 -0.00 0.01 -0.09 -0.10 0.01 0.00 0.01 0.02 -0.06 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-0.0885286 -0.1333717 -0.0518912 0.0170039 0.0043909 0.0361231 -0.010446 0.0231785 -0.005797 0.1164677 0.3152561 0.0340421 0.0090815 0.0679817 0.5253465 0.0112711 0.0133302 0.0172091 0.3754655 373.6610381|32.5275326|319.2251064|-10.6080601|10.4127105|176.3315388 -0.000000096 -0.000002368 0.000000589 -0.000001916 -0.000004406 -0.000001292 0.000006044 -0.000008327 -0.000002955 0.000001998 -0.000008638 -0.000001241 -0.000002469 0.000000135 -0.000000332 0.000006059 -0.000001920 -0.000002886 -0.000002460 -0.000000069 -0.000001397 -0.000001195 -0.000000051 0.000000651 0.000000883 -0.000002024 0.000001580 0.000003147 0.000002184 0.000000837 -0.000001416 -0.000000705 0.000000869 0.000000306 0.000000680 -0.000001092 0.000000020 0.000004466 0.000002963 -0.000004382 0.000009898 0.000002126 -0.000001928 0.000000710 0.000002009 0.000001114 0.000001120 -0.000000334 -0.000000531 0.000000106 0.000002212 0.000000728 0.000002027 0.000001356 0.000000498 0.000000386 0.000000518 -0.000003787 0.000007070 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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 CONF66 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 1658.1464774392 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 -0.0350542578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.249568 0.000000 6.338156 2.258885 0.000000 2.298130 4.601413 4.171125 0.000000 2.279064 4.314627 5.045104 2.353645 0.000000 4.486497 4.177549 2.700995 2.212097 4.187325 0.000000 4.214470 2.219314 2.335185 2.384386 2.710427 2.413900 0.000000 3.455760 5.820311 6.972151 4.476378 2.494416 6.331129 4.747589 0.000000 2.828466 5.252903 6.345092 3.730265 1.461861 5.645833 4.030519 1.530948 0.000000 2.818470 5.729026 4.808738 1.417612 3.682675 2.243797 3.542502 5.624681 4.958324 0.000000 4.612294 7.042057 8.393357 5.931617 3.849239 7.840259 6.180768 1.530867 2.542207 7.040756 0.000000 4.167069 5.503288 4.076204 2.259119 4.591861 1.388109 3.541896 6.650859 5.988850 1.401936 8.130163 0.000000 3.616402 3.451380 2.775460 1.395669 2.884159 1.352520 1.314912 5.070662 4.340554 2.281887 6.564377 2.256457 0.000000 1.226527 5.026189 5.185333 1.441758 1.336206 3.618465 3.001969 3.252476 2.444186 2.520494 4.619591 3.648194 2.549731 0.000000 2.894211 7.087411 6.188901 2.578077 4.490425 3.564833 4.880327 6.130426 5.539564 1.392218 7.417010 2.424357 3.657016 3.173596 0.000000 5.246856 6.691313 4.987242 3.591903 5.943110 2.519578 4.861782 7.937619 7.311137 2.446001 9.401765 1.387490 3.612422 4.915086 2.852311 0.000000 5.636181 7.899498 9.240230 6.919778 5.041918 8.734261 7.144886 2.547904 3.910978 7.951860 1.530043 9.005325 7.519344 5.700255 8.278113 10.227812 0.000000 4.275875 8.035262 6.809292 3.767828 5.847272 4.108660 5.891495 7.494109 6.933777 2.382605 8.782192 2.742985 4.593699 4.547718 1.397042 2.430107 9.584592 0.000000 5.266363 7.873083 6.313196 4.162080 6.457779 3.717039 5.890585 8.289658 7.702566 2.775723 9.674441 2.372193 4.583413 5.258844 2.444403 1.394284 10.471752 1.399711 0.000000 5.571873 1.349610 1.231922 3.619241 3.999177 2.849812 1.363307 5.856403 5.216172 4.575687 7.236847 4.202283 2.312055 4.363847 5.961550 5.353093 8.125160 6.808304 6.561974 0.000000 7.676705 1.442849 2.654470 5.927775 5.754930 5.140014 3.555657 7.149375 6.643872 6.947123 8.303844 6.520984 4.674901 6.451874 8.330508 7.574070 9.080498 9.171015 8.849332 2.372833 0.000000 2.974897 6.292379 7.134850 4.220180 2.730207 6.143616 4.936606 1.095748 2.151938 5.174194 2.163186 6.272097 5.000236 3.030315 5.515077 7.472443 2.786490 6.833708 7.697064 6.120341 7.648628 0.000000 4.098765 5.174555 6.463163 4.603933 2.726666 6.173805 4.401541 1.096543 2.153376 5.829369 2.164247 6.676206 4.918870 3.624662 6.519021 7.987239 2.782963 7.845006 8.490128 5.342468 6.420795 1.762203 0.000000 2.566268 6.161717 7.092199 4.012235 2.084233 6.089735 4.765944 2.167706 1.092000 5.055358 2.783622 6.227508 4.863235 2.611607 5.395596 7.475034 4.211996 6.782051 7.694443 6.018189 7.566734 2.509163 3.063697 0.000000 3.802750 4.996613 6.395137 4.395816 2.063058 6.099432 4.188359 2.167972 1.092488 5.706803 2.796276 6.614963 4.758911 3.267755 6.403672 7.970538 4.218095 7.784920 8.470423 5.204670 6.305837 3.062555 2.500753 1.763798 0.000000 4.455847 7.751576 8.979986 6.117497 4.128810 8.172640 6.690548 2.156614 2.764957 7.113776 1.096844 8.313411 6.927509 4.712706 7.312821 9.535681 2.160101 8.666044 9.672642 7.842628 9.067697 2.506817 3.065402 2.556450 3.120925 0.000000 5.270000 6.878630 8.459029 6.387822 4.125157 8.196438 6.307825 2.158180 2.762592 7.602865 1.097081 8.622577 6.869913 5.113503 8.095115 9.944375 2.160206 9.482406 10.314250 7.254637 8.063113 3.065519 2.513725 3.095793 2.567626 1.756682 0.000000 3.157771 3.294587 4.180973 2.466634 1.021320 3.804333 1.876106 3.045179 2.165692 3.883865 4.408890 4.505288 2.452156 2.021436 4.929113 5.891992 5.526436 6.206393 6.611576 3.064845 4.734048 3.412265 2.917699 2.972638 2.368999 4.861190 4.528050 0.000000 2.325510 7.525349 6.905600 2.925324 4.328771 4.402823 5.309655 5.682534 5.137608 2.159597 6.835492 3.409482 4.216969 3.005074 1.077785 3.930076 7.695721 2.162275 3.422837 6.516018 8.848376 5.011186 6.227029 4.826972 6.068041 6.606107 7.567350 4.966844 0.000000 6.243967 6.835561 4.884703 4.409946 6.721835 2.847163 5.259654 8.760206 8.135320 3.426108 10.253182 2.155125 4.131485 5.801863 3.935350 1.083146 11.061782 3.422192 2.172197 5.487490 7.535978 8.343116 8.714540 8.375358 8.725389 10.451380 10.750887 6.538971 5.013132 0.000000 6.516149 8.813205 10.248454 7.920637 5.965377 9.777907 8.141076 3.501517 4.718320 8.948662 2.181698 10.037722 8.543668 6.649040 9.220023 11.259936 1.094448 10.529663 11.465897 9.109039 9.962434 3.790717 3.788918 4.890166 4.900930 2.503250 2.503142 6.467809 8.576726 12.111480 0.000000 6.096406 7.482581 8.913281 7.054421 5.208630 8.674122 6.971042 2.814155 4.234746 8.148951 2.178971 9.076698 7.470444 5.969191 8.618082 10.318790 1.095335 9.909715 10.681767 7.812909 8.562167 3.149802 2.602600 4.771731 4.434880 3.077966 2.523664 5.506262 8.151276 11.078733 1.768433 0.000000 5.403061 8.297202 9.412300 6.808854 5.211280 8.651468 7.321322 2.812730 4.235899 7.691492 2.178408 8.781543 7.523722 5.627133 7.882702 9.922889 1.095235 9.126240 10.059414 8.365189 9.520135 2.605236 3.141920 4.438043 4.778281 2.522792 3.077690 5.784903 7.261363 10.786425 1.768498 1.768303 0.000000 4.785341 9.073350 7.891884 4.690053 6.605698 5.190949 6.904870 8.074253 7.563523 3.365025 9.265162 3.826857 5.623139 5.276287 2.140331 3.404935 10.024617 1.083930 2.150737 7.866563 10.234234 7.342621 8.518312 7.290997 8.460384 9.046140 10.021909 7.069271 2.476809 4.312156 10.921267 10.431640 9.491547 0.000000 6.290043 8.816983 7.125321 5.244003 7.541076 4.639563 6.901760 9.344681 8.776975 3.859406 10.717764 3.360370 5.606768 6.334683 3.417559 2.145651 11.482938 2.153504 1.083843 7.486266 9.719710 8.719422 9.546015 8.743071 9.550329 10.694732 11.378071 7.688497 4.307733 2.501176 12.473041 11.697709 11.029693 2.469665 0.000000 8.071810 2.093338 2.657407 6.212185 6.240323 5.212015 3.924318 7.881154 7.206306 7.127889 9.054426 6.584546 4.914935 6.850139 8.510112 7.544733 9.934635 9.265680 8.851755 2.681132 1.091590 8.373220 7.244153 8.045760 6.845995 9.745364 8.797320 5.237562 9.089843 7.418521 10.812005 9.481960 10.373092 10.335804 9.672581 0.000000 8.047757 2.093006 2.659813 6.207734 6.252024 5.209010 3.923185 7.535562 7.194567 7.122481 8.739872 6.580113 4.912224 6.840542 8.504837 7.540864 9.378594 9.260758 8.847341 2.681421 1.091617 7.932271 6.731711 8.152360 6.971388 9.551860 8.586100 5.250106 9.084372 7.415665 10.298415 8.789297 9.740918 10.330810 9.668469 1.786685 0.000000 8.161462 2.023440 3.711406 6.619976 6.081546 6.082973 4.241396 7.204055 6.762709 7.747149 8.206521 7.445828 5.466313 6.950905 9.109800 8.559030 8.945119 10.034679 9.799820 3.244487 1.088598 7.825446 6.426111 7.719406 6.281869 9.019415 7.840650 5.073880 9.541038 8.574281 9.751939 8.370498 9.490491 11.081503 10.702179 1.788344 1.788491 0.000000 5.468275 3.978189 2.066283 3.175600 4.944064 1.014044 2.717896 7.060152 6.395444 3.233319 8.569714 2.166375 2.066898 4.536710 4.509474 2.924821 9.434047 4.894576 4.270305 2.637964 4.689269 6.941857 6.786019 6.920916 6.743306 8.976402 8.858162 4.402724 5.391281 2.870831 10.483449 9.283900 9.397529 5.975583 5.059439 4.657651 4.655901 5.711600 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063686 0.2117768 0.1303821 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= 1.41D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.57D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420730876339 -989.420730876 1 9.853103073700e+02 -5.624043181703e+03 1.991201206286e+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. PT245.700S Thu Mar 17 20:31:16 2022 -19.17002 -19.11452 -19.10646 -14.39807 -14.38048 -14.33961 -14.31443 -10.32945 -10.32347 -10.31843 -10.23375 -10.23228 -10.21751 -10.20131 -10.18825 -10.18605 -10.18218 -10.17987 -10.15980 -10.15956 -10.15078 -1.11730 -1.08538 -1.05164 -1.02297 -0.94958 -0.93339 -0.92296 -0.86214 -0.79396 -0.76740 -0.76266 -0.73675 -0.72516 -0.69429 -0.65549 -0.64395 -0.62893 -0.59582 -0.59118 -0.57876 -0.55636 -0.54736 -0.54358 -0.52497 -0.50749 -0.48960 -0.48539 -0.47821 -0.46946 -0.46443 -0.45389 -0.45156 -0.44752 -0.43948 -0.43318 -0.42087 -0.41264 -0.40915 -0.38406 -0.38139 -0.37230 -0.37021 -0.36677 -0.35365 -0.35262 -0.33775 -0.33542 -0.33102 -0.32226 -0.31436 -0.30620 -0.29686 -0.28192 -0.27095 -0.25307 -0.23205 -0.04667 -0.02228 -0.00424 0.00137 0.01441 0.01602 0.02353 0.02661 0.02965 0.03176 0.03778 0.04175 0.04535 0.04687 0.05079 0.05585 0.05736 0.05864 0.06793 0.07112 0.07251 0.07532 0.07841 0.08026 0.08324 0.08701 0.09145 0.09766 0.10428 0.10738 0.11275 0.11557 0.12028 0.12230 0.12796 0.12939 0.13285 0.13785 0.14026 0.14341 0.14896 0.15202 0.15396 0.15625 0.15812 0.16214 0.16467 0.17129 0.17306 0.17526 0.17723 0.17889 0.18103 0.18374 0.18771 0.19242 0.19650 0.19933 0.20094 0.20370 0.20638 0.20820 0.21096 0.21435 0.21759 0.21921 0.22414 0.22594 0.22801 0.22814 0.23063 0.23594 0.23918 0.24573 0.24743 0.24812 0.24999 0.25409 0.25617 0.26210 0.26564 0.26760 0.27200 0.27401 0.27920 0.28202 0.28467 0.28795 0.29441 0.29595 0.30071 0.30417 0.30450 0.30705 0.30939 0.31222 0.31764 0.31999 0.32644 0.32738 0.33696 0.34135 0.34583 0.35014 0.35387 0.35887 0.36076 0.36324 0.36894 0.37964 0.39161 0.39417 0.40335 0.41284 0.41653 0.42000 0.42586 0.43454 0.43707 0.44266 0.45198 0.45733 0.46348 0.47411 0.47695 0.48325 0.49006 0.50355 0.51296 0.52236 0.52581 0.53627 0.53756 0.53941 0.54244 0.55161 0.55520 0.56051 0.56879 0.57313 0.58033 0.58703 0.59152 0.59956 0.60661 0.61567 0.61940 0.62549 0.62909 0.63693 0.64324 0.64404 0.65773 0.65934 0.66723 0.67224 0.67436 0.67926 0.68509 0.69111 0.69565 0.69611 0.70606 0.70859 0.71486 0.71862 0.72241 0.73023 0.73206 0.74116 0.74494 0.74597 0.75792 0.76197 0.77023 0.77396 0.78392 0.79000 0.79898 0.81923 0.82609 0.83469 0.84714 0.85709 0.86174 0.87487 0.88632 0.89414 0.89944 0.90930 0.91277 0.92044 0.92642 0.93888 0.94635 0.95632 0.96504 0.97565 0.98347 0.98647 0.99714 1.00515 1.00570 1.01702 1.01970 1.02360 1.02968 1.05812 1.06558 1.07277 1.07863 1.08573 1.09077 1.10212 1.10780 1.11508 1.12191 1.12962 1.14029 1.14772 1.15801 1.16232 1.16506 1.17700 1.18690 1.19941 1.20680 1.21339 1.23750 1.25989 1.26290 1.27080 1.29360 1.30325 1.31289 1.32219 1.34952 1.35808 1.37242 1.37919 1.38728 1.39736 1.40861 1.43379 1.44543 1.46164 1.47035 1.47597 1.48538 1.49794 1.51505 1.52469 1.52989 1.54262 1.54876 1.55011 1.55299 1.55750 1.56280 1.57103 1.57931 1.58431 1.59128 1.59480 1.60462 1.61531 1.62061 1.62676 1.63186 1.64824 1.65271 1.67002 1.67641 1.68459 1.69326 1.69891 1.70906 1.71137 1.71669 1.73135 1.73896 1.74257 1.74744 1.75063 1.76888 1.77478 1.78641 1.79402 1.80834 1.81910 1.84381 1.84801 1.86617 1.87294 1.87782 1.88369 1.88837 1.89380 1.89820 1.90214 1.90977 1.92203 1.93177 1.95916 1.97772 1.99178 2.00784 2.01701 2.02409 2.03268 2.05611 2.06022 2.07870 2.08940 2.10120 2.11594 2.12222 2.12984 2.13177 2.15448 2.17486 2.18197 2.18742 2.19762 2.20760 2.21292 2.22939 2.23759 2.27548 2.28347 2.31198 2.32677 2.33407 2.34569 2.35670 2.38497 2.39543 2.40191 2.42231 2.42846 2.43983 2.45864 2.47053 2.47454 2.48683 2.49628 2.51792 2.51975 2.52243 2.52725 2.54299 2.54506 2.55016 2.55725 2.58196 2.59752 2.60023 2.61708 2.62623 2.63016 2.64798 2.66456 2.67287 2.68140 2.69881 2.70177 2.70810 2.71520 2.72954 2.73450 2.73932 2.74621 2.76919 2.77271 2.77313 2.78025 2.78935 2.81250 2.81579 2.82474 2.82844 2.83705 2.84871 2.85494 2.86495 2.87466 2.87602 2.88528 2.90116 2.90836 2.91631 2.92203 2.93536 2.94630 2.95527 2.97063 2.98496 2.99741 3.00526 3.02746 3.03016 3.04700 3.05583 3.07399 3.12322 3.12797 3.20719 3.21315 3.22913 3.25947 3.31261 3.32265 3.34632 3.35095 3.36444 3.39143 3.42835 3.44921 3.46625 3.48760 3.52959 3.55026 3.57333 3.60634 3.63464 3.64409 3.67568 3.71514 3.75717 3.78357 3.79716 3.81684 3.81977 3.82514 3.85524 3.87522 3.87727 3.89169 3.89890 3.92318 3.93837 3.95882 3.97040 4.03629 4.04095 4.06611 4.10441 4.12061 4.12657 4.21735 4.21910 4.34960 4.46701 4.70885 4.78507 4.83920 4.89465 4.95491 4.97530 5.03635 5.07746 5.09718 5.17763 5.26266 5.33406 5.34847 5.43440 5.70772 5.82222 5.88711 23.62070 23.82009 23.85628 23.87922 23.88581 23.90752 23.91673 23.93166 23.94922 23.96683 23.97820 24.06198 24.09744 24.18594 35.52536 35.64680 35.70059 35.73065 49.92122 50.00596 50.05002 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 -0.449787 -0.145837 -0.403694 -0.189310 -0.276770 -0.285688 -0.630379 0.005380 -0.168734 1.004176 -0.239681 0.360534 0.416739 -0.016384 -0.544568 -0.656452 -0.614267 -0.470071 -0.231024 0.226287 -0.128129 0.155239 0.147592 0.180248 0.174213 0.148450 0.147192 0.438990 0.180226 0.160503 0.146127 0.142977 0.144624 0.164792 0.165701 0.173180 0.173548 0.178896 0.415163 -0.00000 -1.2111 1.9987 0.4593 2.3817 -104.6541 -121.2235 -127.3592 9.9167 -3.5885 -1.9699 13.0915 -3.4779 -9.6136 9.9167 -3.5885 -1.9699 -43.4003 104.8557 -5.7429 -5.0141 -20.1576 3.3710 8.8381 20.7339 2.5966 4.6953 -6094.2739 -3472.4522 -383.1823 87.9496 -155.9193 191.6331 -10.5172 -10.2921 15.5759 -1776.9692 -1210.7888 -775.2186 -17.3588 11.0878 -33.8148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4207309 RMSD=3.393e-09 Dipole=0.0054718,0.9275285,0.1329535 Quadrupole=13.1422907,-5.74204,-7.4002506,-2.4493916,-1.9099483,-0.0246699 PG=C01 [X(C14H18N4O3)] 0 -0.3895611407 -2.471778592 -0.4895649004 0 2.3796998879 3.1206943489 -0.1540926976 0 0.2451072053 3.8043690744 0.1263755257 0 -0.7837700441 -0.218971422 -0.264045795 0 1.3874729873 -1.0514974366 -0.627703177 0 -1.5837536667 1.8178733818 0.0594735565 0 0.8021760533 1.5603883753 -0.2012090918 0 2.8912021365 -2.6298428504 0.5846240188 0 2.4004578277 -2.0966447014 -0.7639568911 0 -2.1914600798 -0.3327202041 -0.1411932534 0 3.9558928461 -3.7182141114 0.4251408409 0 -2.6795039585 0.9657166074 0.062029663 0 -0.4374793335 1.1269108724 -0.1352998152 0 0.09398434 -1.3448456088 -0.4655918995 0 -3.0670388861 -1.4139489992 -0.1919670234 0 -4.0304505321 1.2386239944 0.2220062839 0 4.4575554556 -4.2544099533 1.7674747161 0 -4.4285312592 -1.1452527184 -0.0311374738 0 -4.9059603454 0.1546047682 0.1728767906 0 1.0527604057 2.8930147226 -0.0600706048 0 2.804355693 4.4932551018 -0.0215849392 0 2.0353914684 -3.0271761271 1.1417389302 0 3.2964031221 -1.7965868246 1.1710556713 0 1.9833428943 -2.9080408245 -1.3640538072 0 3.2306978242 -1.6616151953 -1.3251878087 0 3.5424030358 -4.5431736349 -0.1677636374 0 4.8009105015 -3.3177262593 -0.1485684665 0 1.6645552373 -0.0737042613 -0.5265055587 0 -2.7101935231 -2.4188012578 -0.3486607859 0 -4.3796004365 2.2521287067 0.377276149 0 5.2161929985 -5.0309333314 1.6285592427 0 4.9043661739 -3.4556325268 2.3691997007 0 3.6376390178 -4.6892811796 2.3489928503 0 -5.12976675 -1.9710503128 -0.066227291 0 -5.9697761253 0.3233478456 0.2934486172 0 2.3633205304 5.1094347358 -0.8073202007 0 2.5275565624 4.8876772069 0.9579259943 0 3.8877238827 4.469528966 -0.1254934169 0 -1.5733000671 2.824589346 0.1807168408 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 CONF66 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 1658.1464774392 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 -0.0350542578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.249568 0.000000 6.338156 2.258885 0.000000 2.298130 4.601413 4.171125 0.000000 2.279064 4.314627 5.045104 2.353645 0.000000 4.486497 4.177549 2.700995 2.212097 4.187325 0.000000 4.214470 2.219314 2.335185 2.384386 2.710427 2.413900 0.000000 3.455760 5.820311 6.972151 4.476378 2.494416 6.331129 4.747589 0.000000 2.828466 5.252903 6.345092 3.730265 1.461861 5.645833 4.030519 1.530948 0.000000 2.818470 5.729026 4.808738 1.417612 3.682675 2.243797 3.542502 5.624681 4.958324 0.000000 4.612294 7.042057 8.393357 5.931617 3.849239 7.840259 6.180768 1.530867 2.542207 7.040756 0.000000 4.167069 5.503288 4.076204 2.259119 4.591861 1.388109 3.541896 6.650859 5.988850 1.401936 8.130163 0.000000 3.616402 3.451380 2.775460 1.395669 2.884159 1.352520 1.314912 5.070662 4.340554 2.281887 6.564377 2.256457 0.000000 1.226527 5.026189 5.185333 1.441758 1.336206 3.618465 3.001969 3.252476 2.444186 2.520494 4.619591 3.648194 2.549731 0.000000 2.894211 7.087411 6.188901 2.578077 4.490425 3.564833 4.880327 6.130426 5.539564 1.392218 7.417010 2.424357 3.657016 3.173596 0.000000 5.246856 6.691313 4.987242 3.591903 5.943110 2.519578 4.861782 7.937619 7.311137 2.446001 9.401765 1.387490 3.612422 4.915086 2.852311 0.000000 5.636181 7.899498 9.240230 6.919778 5.041918 8.734261 7.144886 2.547904 3.910978 7.951860 1.530043 9.005325 7.519344 5.700255 8.278113 10.227812 0.000000 4.275875 8.035262 6.809292 3.767828 5.847272 4.108660 5.891495 7.494109 6.933777 2.382605 8.782192 2.742985 4.593699 4.547718 1.397042 2.430107 9.584592 0.000000 5.266363 7.873083 6.313196 4.162080 6.457779 3.717039 5.890585 8.289658 7.702566 2.775723 9.674441 2.372193 4.583413 5.258844 2.444403 1.394284 10.471752 1.399711 0.000000 5.571873 1.349610 1.231922 3.619241 3.999177 2.849812 1.363307 5.856403 5.216172 4.575687 7.236847 4.202283 2.312055 4.363847 5.961550 5.353093 8.125160 6.808304 6.561974 0.000000 7.676705 1.442849 2.654470 5.927775 5.754930 5.140014 3.555657 7.149375 6.643872 6.947123 8.303844 6.520984 4.674901 6.451874 8.330508 7.574070 9.080498 9.171015 8.849332 2.372833 0.000000 2.974897 6.292379 7.134850 4.220180 2.730207 6.143616 4.936606 1.095748 2.151938 5.174194 2.163186 6.272097 5.000236 3.030315 5.515077 7.472443 2.786490 6.833708 7.697064 6.120341 7.648628 0.000000 4.098765 5.174555 6.463163 4.603933 2.726666 6.173805 4.401541 1.096543 2.153376 5.829369 2.164247 6.676206 4.918870 3.624662 6.519021 7.987239 2.782963 7.845006 8.490128 5.342468 6.420795 1.762203 0.000000 2.566268 6.161717 7.092199 4.012235 2.084233 6.089735 4.765944 2.167706 1.092000 5.055358 2.783622 6.227508 4.863235 2.611607 5.395596 7.475034 4.211996 6.782051 7.694443 6.018189 7.566734 2.509163 3.063697 0.000000 3.802750 4.996613 6.395137 4.395816 2.063058 6.099432 4.188359 2.167972 1.092488 5.706803 2.796276 6.614963 4.758911 3.267755 6.403672 7.970538 4.218095 7.784920 8.470423 5.204670 6.305837 3.062555 2.500753 1.763798 0.000000 4.455847 7.751576 8.979986 6.117497 4.128810 8.172640 6.690548 2.156614 2.764957 7.113776 1.096844 8.313411 6.927509 4.712706 7.312821 9.535681 2.160101 8.666044 9.672642 7.842628 9.067697 2.506817 3.065402 2.556450 3.120925 0.000000 5.270000 6.878630 8.459029 6.387822 4.125157 8.196438 6.307825 2.158180 2.762592 7.602865 1.097081 8.622577 6.869913 5.113503 8.095115 9.944375 2.160206 9.482406 10.314250 7.254637 8.063113 3.065519 2.513725 3.095793 2.567626 1.756682 0.000000 3.157771 3.294587 4.180973 2.466634 1.021320 3.804333 1.876106 3.045179 2.165692 3.883865 4.408890 4.505288 2.452156 2.021436 4.929113 5.891992 5.526436 6.206393 6.611576 3.064845 4.734048 3.412265 2.917699 2.972638 2.368999 4.861190 4.528050 0.000000 2.325510 7.525349 6.905600 2.925324 4.328771 4.402823 5.309655 5.682534 5.137608 2.159597 6.835492 3.409482 4.216969 3.005074 1.077785 3.930076 7.695721 2.162275 3.422837 6.516018 8.848376 5.011186 6.227029 4.826972 6.068041 6.606107 7.567350 4.966844 0.000000 6.243967 6.835561 4.884703 4.409946 6.721835 2.847163 5.259654 8.760206 8.135320 3.426108 10.253182 2.155125 4.131485 5.801863 3.935350 1.083146 11.061782 3.422192 2.172197 5.487490 7.535978 8.343116 8.714540 8.375358 8.725389 10.451380 10.750887 6.538971 5.013132 0.000000 6.516149 8.813205 10.248454 7.920637 5.965377 9.777907 8.141076 3.501517 4.718320 8.948662 2.181698 10.037722 8.543668 6.649040 9.220023 11.259936 1.094448 10.529663 11.465897 9.109039 9.962434 3.790717 3.788918 4.890166 4.900930 2.503250 2.503142 6.467809 8.576726 12.111480 0.000000 6.096406 7.482581 8.913281 7.054421 5.208630 8.674122 6.971042 2.814155 4.234746 8.148951 2.178971 9.076698 7.470444 5.969191 8.618082 10.318790 1.095335 9.909715 10.681767 7.812909 8.562167 3.149802 2.602600 4.771731 4.434880 3.077966 2.523664 5.506262 8.151276 11.078733 1.768433 0.000000 5.403061 8.297202 9.412300 6.808854 5.211280 8.651468 7.321322 2.812730 4.235899 7.691492 2.178408 8.781543 7.523722 5.627133 7.882702 9.922889 1.095235 9.126240 10.059414 8.365189 9.520135 2.605236 3.141920 4.438043 4.778281 2.522792 3.077690 5.784903 7.261363 10.786425 1.768498 1.768303 0.000000 4.785341 9.073350 7.891884 4.690053 6.605698 5.190949 6.904870 8.074253 7.563523 3.365025 9.265162 3.826857 5.623139 5.276287 2.140331 3.404935 10.024617 1.083930 2.150737 7.866563 10.234234 7.342621 8.518312 7.290997 8.460384 9.046140 10.021909 7.069271 2.476809 4.312156 10.921267 10.431640 9.491547 0.000000 6.290043 8.816983 7.125321 5.244003 7.541076 4.639563 6.901760 9.344681 8.776975 3.859406 10.717764 3.360370 5.606768 6.334683 3.417559 2.145651 11.482938 2.153504 1.083843 7.486266 9.719710 8.719422 9.546015 8.743071 9.550329 10.694732 11.378071 7.688497 4.307733 2.501176 12.473041 11.697709 11.029693 2.469665 0.000000 8.071810 2.093338 2.657407 6.212185 6.240323 5.212015 3.924318 7.881154 7.206306 7.127889 9.054426 6.584546 4.914935 6.850139 8.510112 7.544733 9.934635 9.265680 8.851755 2.681132 1.091590 8.373220 7.244153 8.045760 6.845995 9.745364 8.797320 5.237562 9.089843 7.418521 10.812005 9.481960 10.373092 10.335804 9.672581 0.000000 8.047757 2.093006 2.659813 6.207734 6.252024 5.209010 3.923185 7.535562 7.194567 7.122481 8.739872 6.580113 4.912224 6.840542 8.504837 7.540864 9.378594 9.260758 8.847341 2.681421 1.091617 7.932271 6.731711 8.152360 6.971388 9.551860 8.586100 5.250106 9.084372 7.415665 10.298415 8.789297 9.740918 10.330810 9.668469 1.786685 0.000000 8.161462 2.023440 3.711406 6.619976 6.081546 6.082973 4.241396 7.204055 6.762709 7.747149 8.206521 7.445828 5.466313 6.950905 9.109800 8.559030 8.945119 10.034679 9.799820 3.244487 1.088598 7.825446 6.426111 7.719406 6.281869 9.019415 7.840650 5.073880 9.541038 8.574281 9.751939 8.370498 9.490491 11.081503 10.702179 1.788344 1.788491 0.000000 5.468275 3.978189 2.066283 3.175600 4.944064 1.014044 2.717896 7.060152 6.395444 3.233319 8.569714 2.166375 2.066898 4.536710 4.509474 2.924821 9.434047 4.894576 4.270305 2.637964 4.689269 6.941857 6.786019 6.920916 6.743306 8.976402 8.858162 4.402724 5.391281 2.870831 10.483449 9.283900 9.397529 5.975583 5.059439 4.657651 4.655901 5.711600 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063686 0.2117768 0.1303821 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= 1.41D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.57D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420730876340 -989.420730876 1 9.853103073700e+02 -5.624043181703e+03 1.991201206286e+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 4.4461 278.86 0.5355 0.000 77 78 0.69111 -989.257340970 2 Singlet-A 4.8740 254.38 0.0206 0.000 76 78 0.49230 76 79 0.10123 77 79 -0.47748 3 Singlet-A 5.1203 242.14 0.2162 0.000 74 78 0.13266 75 78 0.13502 76 78 0.45435 76 80 0.16638 77 79 0.41887 77 80 0.20568 4 Singlet-A 5.1650 240.05 0.0105 0.000 74 78 0.67008 74 80 0.13095 5 Singlet-A 5.4853 226.03 0.0326 0.000 75 78 0.66750 77 80 -0.17601 6 Singlet-A 5.5527 223.29 0.3202 0.000 76 79 -0.45216 77 79 -0.21249 77 80 0.46446 7 Singlet-A 5.6068 221.13 0.0004 0.000 77 81 0.68767 8 Singlet-A 5.8328 212.56 0.0010 0.000 73 78 0.62722 73 79 0.23957 73 88 0.11092 9 Singlet-A 5.9625 207.94 0.3400 0.000 72 78 -0.17015 73 78 0.13003 75 78 0.12966 75 79 0.13953 76 78 -0.12249 76 79 0.46700 77 80 0.39786 10 Singlet-A 6.0485 204.98 0.0097 0.000 77 82 0.67981 PT11148.100S Thu Mar 17 20:54:32 2022 -19.17002 -19.11452 -19.10646 -14.39807 -14.38048 -14.33961 -14.31443 -10.32945 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0.16214 0.16467 0.17129 0.17306 0.17526 0.17723 0.17889 0.18103 0.18374 0.18771 0.19242 0.19650 0.19933 0.20094 0.20370 0.20638 0.20820 0.21096 0.21435 0.21759 0.21921 0.22414 0.22594 0.22801 0.22814 0.23063 0.23594 0.23918 0.24573 0.24743 0.24812 0.24999 0.25409 0.25617 0.26210 0.26564 0.26760 0.27200 0.27401 0.27920 0.28202 0.28467 0.28795 0.29441 0.29595 0.30071 0.30417 0.30450 0.30705 0.30939 0.31222 0.31764 0.31999 0.32644 0.32738 0.33696 0.34135 0.34583 0.35014 0.35387 0.35887 0.36076 0.36324 0.36894 0.37964 0.39161 0.39417 0.40335 0.41284 0.41653 0.42000 0.42586 0.43454 0.43707 0.44266 0.45198 0.45733 0.46348 0.47411 0.47695 0.48325 0.49006 0.50355 0.51296 0.52236 0.52581 0.53627 0.53756 0.53941 0.54244 0.55161 0.55520 0.56051 0.56879 0.57313 0.58033 0.58703 0.59152 0.59956 0.60661 0.61567 0.61940 0.62549 0.62909 0.63693 0.64324 0.64404 0.65773 0.65934 0.66723 0.67224 0.67436 0.67926 0.68509 0.69111 0.69565 0.69611 0.70606 0.70859 0.71486 0.71862 0.72241 0.73023 0.73206 0.74116 0.74494 0.74597 0.75792 0.76197 0.77023 0.77396 0.78392 0.79000 0.79898 0.81923 0.82609 0.83469 0.84714 0.85709 0.86174 0.87487 0.88632 0.89414 0.89944 0.90930 0.91277 0.92044 0.92642 0.93888 0.94635 0.95632 0.96504 0.97565 0.98347 0.98647 0.99714 1.00515 1.00570 1.01702 1.01970 1.02360 1.02968 1.05812 1.06558 1.07277 1.07863 1.08573 1.09077 1.10212 1.10780 1.11508 1.12191 1.12962 1.14029 1.14772 1.15801 1.16232 1.16506 1.17700 1.18690 1.19941 1.20680 1.21339 1.23750 1.25989 1.26290 1.27080 1.29360 1.30325 1.31289 1.32219 1.34952 1.35808 1.37242 1.37919 1.38728 1.39736 1.40861 1.43379 1.44543 1.46164 1.47035 1.47597 1.48538 1.49794 1.51505 1.52469 1.52989 1.54262 1.54876 1.55011 1.55299 1.55750 1.56280 1.57103 1.57931 1.58431 1.59128 1.59480 1.60462 1.61531 1.62061 1.62676 1.63186 1.64824 1.65271 1.67002 1.67641 1.68459 1.69326 1.69891 1.70906 1.71137 1.71669 1.73135 1.73896 1.74257 1.74744 1.75063 1.76888 1.77478 1.78641 1.79402 1.80834 1.81910 1.84381 1.84801 1.86617 1.87294 1.87782 1.88369 1.88837 1.89380 1.89820 1.90214 1.90977 1.92203 1.93177 1.95916 1.97772 1.99178 2.00784 2.01701 2.02409 2.03268 2.05611 2.06022 2.07870 2.08940 2.10120 2.11594 2.12222 2.12984 2.13177 2.15448 2.17486 2.18197 2.18742 2.19762 2.20760 2.21292 2.22939 2.23759 2.27548 2.28347 2.31198 2.32677 2.33407 2.34569 2.35670 2.38497 2.39543 2.40191 2.42231 2.42846 2.43983 2.45864 2.47053 2.47454 2.48683 2.49628 2.51792 2.51975 2.52243 2.52725 2.54299 2.54506 2.55016 2.55725 2.58196 2.59752 2.60023 2.61708 2.62623 2.63016 2.64798 2.66456 2.67287 2.68140 2.69881 2.70177 2.70810 2.71520 2.72954 2.73450 2.73932 2.74621 2.76919 2.77271 2.77313 2.78025 2.78935 2.81250 2.81579 2.82474 2.82844 2.83705 2.84871 2.85494 2.86495 2.87466 2.87602 2.88528 2.90116 2.90836 2.91631 2.92203 2.93536 2.94630 2.95527 2.97063 2.98496 2.99741 3.00526 3.02746 3.03016 3.04700 3.05583 3.07399 3.12322 3.12797 3.20719 3.21315 3.22913 3.25947 3.31261 3.32265 3.34632 3.35095 3.36444 3.39143 3.42835 3.44921 3.46625 3.48760 3.52959 3.55026 3.57333 3.60634 3.63464 3.64409 3.67568 3.71514 3.75717 3.78357 3.79716 3.81684 3.81977 3.82514 3.85524 3.87522 3.87727 3.89169 3.89890 3.92318 3.93837 3.95882 3.97040 4.03629 4.04095 4.06611 4.10441 4.12061 4.12657 4.21735 4.21910 4.34960 4.46701 4.70885 4.78507 4.83920 4.89465 4.95491 4.97530 5.03635 5.07746 5.09718 5.17763 5.26266 5.33406 5.34847 5.43440 5.70772 5.82222 5.88711 23.62070 23.82009 23.85628 23.87922 23.88581 23.90752 23.91673 23.93166 23.94922 23.96683 23.97820 24.06198 24.09744 24.18594 35.52536 35.64680 35.70059 35.73065 49.92122 50.00596 50.05002 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 -0.449787 -0.145837 -0.403694 -0.189310 -0.276770 -0.285688 -0.630379 0.005380 -0.168734 1.004176 -0.239681 0.360534 0.416739 -0.016384 -0.544568 -0.656452 -0.614267 -0.470071 -0.231024 0.226287 -0.128129 0.155239 0.147592 0.180248 0.174213 0.148450 0.147192 0.438990 0.180226 0.160503 0.146127 0.142977 0.144624 0.164792 0.165701 0.173180 0.173548 0.178896 0.415163 0.00000 -1.2111 1.9987 0.4593 2.3817 -104.6541 -121.2235 -127.3592 9.9167 -3.5885 -1.9699 13.0915 -3.4779 -9.6136 9.9167 -3.5885 -1.9699 -43.4003 104.8557 -5.7429 -5.0141 -20.1576 3.3710 8.8381 20.7339 2.5966 4.6953 -6094.2739 -3472.4522 -383.1823 87.9496 -155.9193 191.6331 -10.5172 -10.2921 15.5759 -1776.9692 -1210.7888 -775.2186 -17.3588 11.0878 -33.8148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4207309 RMSD=3.344e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3895611407 -2.471778592 -0.4895649004 0 2.3796998879 3.1206943489 -0.1540926976 0 0.2451072053 3.8043690744 0.1263755257 0 -0.7837700441 -0.218971422 -0.264045795 0 1.3874729873 -1.0514974366 -0.627703177 0 -1.5837536667 1.8178733818 0.0594735565 0 0.8021760533 1.5603883753 -0.2012090918 0 2.8912021365 -2.6298428504 0.5846240188 0 2.4004578277 -2.0966447014 -0.7639568911 0 -2.1914600798 -0.3327202041 -0.1411932534 0 3.9558928461 -3.7182141114 0.4251408409 0 -2.6795039585 0.9657166074 0.062029663 0 -0.4374793335 1.1269108724 -0.1352998152 0 0.09398434 -1.3448456088 -0.4655918995 0 -3.0670388861 -1.4139489992 -0.1919670234 0 -4.0304505321 1.2386239944 0.2220062839 0 4.4575554556 -4.2544099533 1.7674747161 0 -4.4285312592 -1.1452527184 -0.0311374738 0 -4.9059603454 0.1546047682 0.1728767906 0 1.0527604057 2.8930147226 -0.0600706048 0 2.804355693 4.4932551018 -0.0215849392 0 2.0353914684 -3.0271761271 1.1417389302 0 3.2964031221 -1.7965868246 1.1710556713 0 1.9833428943 -2.9080408245 -1.3640538072 0 3.2306978242 -1.6616151953 -1.3251878087 0 3.5424030358 -4.5431736349 -0.1677636374 0 4.8009105015 -3.3177262593 -0.1485684665 0 1.6645552373 -0.0737042613 -0.5265055587 0 -2.7101935231 -2.4188012578 -0.3486607859 0 -4.3796004365 2.2521287067 0.377276149 0 5.2161929985 -5.0309333314 1.6285592427 0 4.9043661739 -3.4556325268 2.3691997007 0 3.6376390178 -4.6892811796 2.3489928503 0 -5.12976675 -1.9710503128 -0.066227291 0 -5.9697761253 0.3233478456 0.2934486172 0 2.3633205304 5.1094347358 -0.8073202007 0 2.5275565624 4.8876772069 0.9579259943 0 3.8877238827 4.469528966 -0.1254934169 0 -1.5733000671 2.824589346 0.1807168408 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 CONF66 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 1658.1464774392 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 -0.0350542578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.249568 0.000000 6.338156 2.258885 0.000000 2.298130 4.601413 4.171125 0.000000 2.279064 4.314627 5.045104 2.353645 0.000000 4.486497 4.177549 2.700995 2.212097 4.187325 0.000000 4.214470 2.219314 2.335185 2.384386 2.710427 2.413900 0.000000 3.455760 5.820311 6.972151 4.476378 2.494416 6.331129 4.747589 0.000000 2.828466 5.252903 6.345092 3.730265 1.461861 5.645833 4.030519 1.530948 0.000000 2.818470 5.729026 4.808738 1.417612 3.682675 2.243797 3.542502 5.624681 4.958324 0.000000 4.612294 7.042057 8.393357 5.931617 3.849239 7.840259 6.180768 1.530867 2.542207 7.040756 0.000000 4.167069 5.503288 4.076204 2.259119 4.591861 1.388109 3.541896 6.650859 5.988850 1.401936 8.130163 0.000000 3.616402 3.451380 2.775460 1.395669 2.884159 1.352520 1.314912 5.070662 4.340554 2.281887 6.564377 2.256457 0.000000 1.226527 5.026189 5.185333 1.441758 1.336206 3.618465 3.001969 3.252476 2.444186 2.520494 4.619591 3.648194 2.549731 0.000000 2.894211 7.087411 6.188901 2.578077 4.490425 3.564833 4.880327 6.130426 5.539564 1.392218 7.417010 2.424357 3.657016 3.173596 0.000000 5.246856 6.691313 4.987242 3.591903 5.943110 2.519578 4.861782 7.937619 7.311137 2.446001 9.401765 1.387490 3.612422 4.915086 2.852311 0.000000 5.636181 7.899498 9.240230 6.919778 5.041918 8.734261 7.144886 2.547904 3.910978 7.951860 1.530043 9.005325 7.519344 5.700255 8.278113 10.227812 0.000000 4.275875 8.035262 6.809292 3.767828 5.847272 4.108660 5.891495 7.494109 6.933777 2.382605 8.782192 2.742985 4.593699 4.547718 1.397042 2.430107 9.584592 0.000000 5.266363 7.873083 6.313196 4.162080 6.457779 3.717039 5.890585 8.289658 7.702566 2.775723 9.674441 2.372193 4.583413 5.258844 2.444403 1.394284 10.471752 1.399711 0.000000 5.571873 1.349610 1.231922 3.619241 3.999177 2.849812 1.363307 5.856403 5.216172 4.575687 7.236847 4.202283 2.312055 4.363847 5.961550 5.353093 8.125160 6.808304 6.561974 0.000000 7.676705 1.442849 2.654470 5.927775 5.754930 5.140014 3.555657 7.149375 6.643872 6.947123 8.303844 6.520984 4.674901 6.451874 8.330508 7.574070 9.080498 9.171015 8.849332 2.372833 0.000000 2.974897 6.292379 7.134850 4.220180 2.730207 6.143616 4.936606 1.095748 2.151938 5.174194 2.163186 6.272097 5.000236 3.030315 5.515077 7.472443 2.786490 6.833708 7.697064 6.120341 7.648628 0.000000 4.098765 5.174555 6.463163 4.603933 2.726666 6.173805 4.401541 1.096543 2.153376 5.829369 2.164247 6.676206 4.918870 3.624662 6.519021 7.987239 2.782963 7.845006 8.490128 5.342468 6.420795 1.762203 0.000000 2.566268 6.161717 7.092199 4.012235 2.084233 6.089735 4.765944 2.167706 1.092000 5.055358 2.783622 6.227508 4.863235 2.611607 5.395596 7.475034 4.211996 6.782051 7.694443 6.018189 7.566734 2.509163 3.063697 0.000000 3.802750 4.996613 6.395137 4.395816 2.063058 6.099432 4.188359 2.167972 1.092488 5.706803 2.796276 6.614963 4.758911 3.267755 6.403672 7.970538 4.218095 7.784920 8.470423 5.204670 6.305837 3.062555 2.500753 1.763798 0.000000 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6.845995 9.745364 8.797320 5.237562 9.089843 7.418521 10.812005 9.481960 10.373092 10.335804 9.672581 0.000000 8.047757 2.093006 2.659813 6.207734 6.252024 5.209010 3.923185 7.535562 7.194567 7.122481 8.739872 6.580113 4.912224 6.840542 8.504837 7.540864 9.378594 9.260758 8.847341 2.681421 1.091617 7.932271 6.731711 8.152360 6.971388 9.551860 8.586100 5.250106 9.084372 7.415665 10.298415 8.789297 9.740918 10.330810 9.668469 1.786685 0.000000 8.161462 2.023440 3.711406 6.619976 6.081546 6.082973 4.241396 7.204055 6.762709 7.747149 8.206521 7.445828 5.466313 6.950905 9.109800 8.559030 8.945119 10.034679 9.799820 3.244487 1.088598 7.825446 6.426111 7.719406 6.281869 9.019415 7.840650 5.073880 9.541038 8.574281 9.751939 8.370498 9.490491 11.081503 10.702179 1.788344 1.788491 0.000000 5.468275 3.978189 2.066283 3.175600 4.944064 1.014044 2.717896 7.060152 6.395444 3.233319 8.569714 2.166375 2.066898 4.536710 4.509474 2.924821 9.434047 4.894576 4.270305 2.637964 4.689269 6.941857 6.786019 6.920916 6.743306 8.976402 8.858162 4.402724 5.391281 2.870831 10.483449 9.283900 9.397529 5.975583 5.059439 4.657651 4.655901 5.711600 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063686 0.2117768 0.1303821 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= 1.03D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.96D-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= 1081 1081 1081 1081 1081 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.425989391036 -989.489192205274 -0.063202814238 -989.489227342215 -0.000035136941 -989.489500246296 -0.000272904080 -989.489525548803 -0.000025302508 -989.489529827229 -0.000004278425 -989.489530121429 -0.000000294200 -989.489530141737 -0.000000020308 -989.489530145279 -0.000000003542 -989.489530145490 -0.000000000211 -989.489530145393 0.000000000097 -989.489530145 11 9.850086096744e+02 -5.624134834198e+03 1.991525757207e+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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7.21647 7.21987 7.24629 7.25929 7.26052 7.27420 7.28937 7.31171 7.31699 7.33689 7.35813 7.36442 7.36796 7.37316 7.38616 7.38983 7.40153 7.41559 7.42694 7.42946 7.47606 7.49030 7.50789 7.52854 7.57276 7.58317 7.60674 7.63318 7.64753 7.67652 7.69130 7.71241 7.77373 7.81855 7.85098 7.89699 7.92070 7.93239 7.94377 7.95220 7.96109 7.97387 8.00118 8.02828 8.05367 8.08404 8.09777 8.14532 8.17716 8.18966 8.20640 8.24150 8.24356 8.27577 8.30176 8.35205 8.37476 8.38774 8.39724 8.53176 8.54972 8.56883 8.67144 8.67426 9.37774 10.36865 10.38233 10.41739 10.46677 10.52455 10.59554 10.62555 10.67711 10.74120 10.78298 10.86849 10.96426 11.06484 11.16971 11.20038 11.34661 11.36300 11.52625 11.54384 11.88020 14.37287 14.40646 14.41041 14.46047 14.52095 14.52320 14.53758 14.65722 14.67708 14.79254 14.89403 14.98510 15.07362 15.11284 15.20536 24.11186 24.24223 24.30484 24.38313 24.49761 24.53923 24.93774 25.03384 25.14187 25.19027 25.26239 25.39541 25.42785 25.80475 36.07477 36.20069 36.24896 36.38510 50.21883 50.46454 50.48023 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 -0.833956 -0.549551 -0.767872 -1.030529 -0.725812 -1.002799 -1.092224 -0.222959 0.094267 0.353608 -0.197956 0.188883 1.530876 1.004229 0.041412 0.143915 -0.556436 -0.480110 -0.249866 1.126550 -0.010586 0.161816 0.150578 0.172366 0.154473 0.156097 0.153941 0.365083 0.190911 0.167990 0.146421 0.156084 0.155893 0.153195 0.154092 0.161907 0.161909 0.157121 0.317041 -0.00000 -1.0274 1.9836 0.4061 2.2705 -104.8404 -121.6485 -126.8660 9.9338 -3.5760 -2.0356 12.9446 -3.8635 -9.0810 9.9338 -3.5760 -2.0356 -41.6401 102.1173 -6.0414 -2.5085 -18.4792 2.5739 8.4683 20.5735 2.1224 4.5774 -6104.5036 -3500.7988 -381.8028 82.2533 -155.8320 189.8776 -11.9090 -11.1308 15.4860 -1777.6132 -1208.8948 -773.8156 -15.8834 10.6517 -33.0808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4895301 RMSD=3.555e-09 Dipole=0.0644948,0.8832014,0.1172107 Quadrupole=12.9974435,-5.9934823,-7.0039613,-2.5236638,-1.9509901,-0.0408789 PG=C01 [X(C14H18N4O3)] 0 -0.3895611407 -2.471778592 -0.4895649004 0 2.3796998879 3.1206943489 -0.1540926976 0 0.2451072053 3.8043690744 0.1263755257 0 -0.7837700441 -0.218971422 -0.264045795 0 1.3874729873 -1.0514974366 -0.627703177 0 -1.5837536667 1.8178733818 0.0594735565 0 0.8021760533 1.5603883753 -0.2012090918 0 2.8912021365 -2.6298428504 0.5846240188 0 2.4004578277 -2.0966447014 -0.7639568911 0 -2.1914600798 -0.3327202041 -0.1411932534 0 3.9558928461 -3.7182141114 0.4251408409 0 -2.6795039585 0.9657166074 0.062029663 0 -0.4374793335 1.1269108724 -0.1352998152 0 0.09398434 -1.3448456088 -0.4655918995 0 -3.0670388861 -1.4139489992 -0.1919670234 0 -4.0304505321 1.2386239944 0.2220062839 0 4.4575554556 -4.2544099533 1.7674747161 0 -4.4285312592 -1.1452527184 -0.0311374738 0 -4.9059603454 0.1546047682 0.1728767906 0 1.0527604057 2.8930147226 -0.0600706048 0 2.804355693 4.4932551018 -0.0215849392 0 2.0353914684 -3.0271761271 1.1417389302 0 3.2964031221 -1.7965868246 1.1710556713 0 1.9833428943 -2.9080408245 -1.3640538072 0 3.2306978242 -1.6616151953 -1.3251878087 0 3.5424030358 -4.5431736349 -0.1677636374 0 4.8009105015 -3.3177262593 -0.1485684665 0 1.6645552373 -0.0737042613 -0.5265055587 0 -2.7101935231 -2.4188012578 -0.3486607859 0 -4.3796004365 2.2521287067 0.377276149 0 5.2161929985 -5.0309333314 1.6285592427 0 4.9043661739 -3.4556325268 2.3691997007 0 3.6376390178 -4.6892811796 2.3489928503 0 -5.12976675 -1.9710503128 -0.066227291 0 -5.9697761253 0.3233478456 0.2934486172 0 2.3633205304 5.1094347358 -0.8073202007 0 2.5275565624 4.8876772069 0.9579259943 0 3.8877238827 4.469528966 -0.1254934169 0 -1.5733000671 2.824589346 0.1807168408