Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF59 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-3266875/Gau-38856.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266875/" 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 CONF59 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 1.3296 1.4225 1.2197 1.4042 1.3828 1.4246 1.4494 1.3291 1.0177 1.3772 1.3418 1.0104 1.3036 1.3583 1.5246 1.5233 1.094 1.0942 1.0907 1.0901 1.3934 1.3869 1.5212 1.0939 1.0946 1.3812 1.3903 1.0766 1.3871 1.0816 1.0909 1.0918 1.0918 1.3919 1.0817 1.0816 1.0909 1.087 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.0718 108.7482 123.3406 127.8454 121.5868 119.7552 117.7923 110.8232 126.8883 122.2878 119.5599 113.5548 109.4616 107.652 110.0513 109.5617 106.2778 113.361 106.7259 109.4171 109.9562 110.3197 106.7971 106.2401 133.6313 120.1262 112.6424 109.8652 109.2627 109.1286 109.5272 106.21 107.1054 130.114 122.7806 107.083 122.8971 130.0198 118.6067 125.4726 115.9148 117.3684 122.4635 120.1681 116.9842 121.179 121.8367 111.404 111.4621 111.3312 107.4714 107.4463 107.5116 121.9965 118.5813 119.4222 120.7429 119.5081 119.749 122.5917 109.5606 127.8475 111.8738 105.9178 111.8982 108.9368 109.1545 108.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.1788 -179.6652 61.6127 -179.8234 -61.2372 0.0834 -179.3407 -177.1718 3.404 -0.1032 179.9482 176.9929 -2.9557 3.2384 -175.9345 -173.4697 7.3575 81.4245 -157.3772 -42.1713 -87.6879 33.5104 148.7163 6.7854 -174.1063 176.1032 -4.7885 -0.0322 179.8457 179.6683 -0.4538 0.084 -179.9724 -179.6326 0.311 179.4302 -0.5056 -179.9872 0.1793 60.8186 -58.5454 -176.0813 -62.5992 178.0368 60.5009 -177.7129 62.9231 -54.6128 -179.807 -57.9209 58.2269 -56.7122 65.1739 -178.6783 59.7974 -178.3165 -62.1687 -0.0322 -179.9211 179.4859 -0.403 179.6688 -0.303 0.308 -179.6637 -179.7597 -59.7199 60.3213 57.9384 177.9782 -61.9806 -57.9432 62.0966 -177.8622 -179.6922 0.3067 0.169 -179.8321 -0.006 179.9495 179.9664 -0.0781 0.1404 -179.9072 -179.8585 0.0939 -0.2244 179.8232 179.8205 -0.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1699.7856966055 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= 1.32D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.13D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00408 0.00418 0.00470 0.00544 0.01385 0.01452 0.01681 0.01949 0.02076 0.02138 0.02184 0.02207 0.02221 0.02230 0.02236 0.02251 0.02275 0.02290 0.02301 0.02403 0.02624 0.02809 0.02931 0.03523 0.03608 0.04236 0.04843 0.04899 0.04977 0.05281 0.05546 0.05590 0.08394 0.08543 0.09632 0.10208 0.10739 0.12186 0.12229 0.12315 0.13011 0.13441 0.15795 0.15927 0.16000 0.16000 0.16001 0.16003 0.16004 0.16023 0.16079 0.16101 0.16168 0.21753 0.21900 0.21995 0.22112 0.22182 0.22641 0.23573 0.24157 0.24713 0.24959 0.24993 0.24995 0.25166 0.26124 0.29884 0.30043 0.30217 0.30745 0.33890 0.34293 0.34342 0.34363 0.34431 0.34603 0.34649 0.34706 0.34714 0.34787 0.34839 0.35106 0.35650 0.35795 0.35807 0.35880 0.36458 0.38280 0.39105 0.41486 0.43451 0.43671 0.44385 0.45274 0.45865 0.46499 0.46848 0.48012 0.48165 0.49225 0.50786 0.55390 0.56717 0.59675 0.61410 0.81624 0.84866 0.97437 0.98413 -4.52171363e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31737 2.55044 2.72637 2.32797 2.67787 2.63702 2.72478 2.76532 2.52566 1.93008 2.62346 2.55608 1.91607 2.48443 2.57604 2.89489 2.89411 2.07145 2.07248 2.06508 2.06159 2.64924 2.63053 2.89107 2.07119 2.07359 2.62192 2.64009 2.03699 2.63500 2.04686 2.06825 2.07004 2.06999 2.64518 2.04836 2.04818 2.06289 2.05714 2.06286 2.03003 1.89251 2.15860 2.23126 2.12259 2.09521 2.04273 1.93427 2.23549 2.11342 2.08445 1.98435 1.90059 1.88107 1.91783 1.91304 1.86275 1.97159 1.86259 1.89162 1.92541 1.92797 1.88132 1.85879 2.32261 2.10172 1.96612 1.91159 1.90448 1.90816 1.91390 1.85636 1.86848 2.27646 2.13823 1.87071 2.14889 2.26358 2.07172 2.19354 2.01779 2.04769 2.11896 2.11654 2.04233 2.11138 2.12947 1.94415 1.94055 1.93816 1.88018 1.87976 1.87813 2.12661 2.07173 2.08484 2.10978 2.08428 2.08912 2.13003 1.91572 2.23743 1.93039 1.83758 1.93022 1.92395 1.91701 1.92352 0.00136 -3.13932 1.06212 3.14017 -1.06555 0.00095 -3.12752 -3.10027 0.05444 -0.00260 3.13940 3.09646 -0.04472 0.08853 -3.03668 -3.00457 0.15341 1.46172 -2.70261 -0.68064 -1.44601 0.67285 2.69481 0.12650 -3.03279 3.04093 -0.11836 -0.00272 3.13317 3.13837 -0.00893 0.00331 -3.13873 -3.13782 0.00332 3.13326 -0.00783 3.14106 0.00046 1.08617 -0.99678 -3.07503 -1.05839 -3.14134 1.06359 -3.07282 1.12741 -0.95084 3.13786 -1.01766 1.00792 -1.01025 1.11742 -3.14019 1.03153 -3.12399 -1.09841 0.00101 -3.13543 3.13149 -0.00495 3.13135 -0.01120 0.00434 -3.13821 -3.14000 -1.04268 1.04801 1.01358 3.11090 -1.08159 -1.01539 1.08193 -3.11056 -3.13356 0.00622 0.00157 3.14134 -0.00068 3.14045 -3.14131 -0.00019 0.00217 -3.14118 -3.13759 0.00225 -0.00265 3.14070 3.13941 -0.00042 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00010 0.00004 -0.00008 -0.00007 -0.00008 0.00003 0.00004 0.00003 -0.00007 -0.00000 -0.00018 -0.00011 -0.00002 -0.00002 0.00002 0.00001 0.00006 0.00007 0.00003 0.00004 0.00007 0.00006 -0.00013 -0.00015 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00010 0.00011 0.00010 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00003 0.00022 0.00020 0.00020 0.00004 0.00012 0.00032 0.00040 -0.00005 -0.00011 -0.00035 -0.00040 -0.00003 -0.00008 0.00030 0.00026 -0.00046 -0.00046 -0.00049 -0.00042 -0.00042 -0.00045 -0.00008 -0.00003 -0.00012 -0.00007 -0.00001 -0.00007 0.00000 -0.00005 0.00004 0.00010 0.00003 0.00009 -0.00004 -0.00011 -0.00000 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00004 0.00009 0.00011 0.00009 0.00012 0.00014 0.00012 0.00009 0.00010 0.00009 -0.00002 0.00003 -0.00009 -0.00004 -0.00005 -0.00006 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00007 0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.31738 2.55044 2.72641 2.32797 2.67787 2.63699 2.72476 2.76532 2.52566 1.93007 2.62346 2.55608 1.91607 2.48445 2.57602 2.89487 2.89411 2.07145 2.07249 2.06508 2.06160 2.64925 2.63054 2.89107 2.07120 2.07359 2.62194 2.64008 2.03699 2.63500 2.04686 2.06825 2.07004 2.06999 2.64519 2.04837 2.04819 2.06288 2.05714 2.06285 2.03001 1.89251 2.15859 2.23126 2.12257 2.09521 2.04274 1.93427 2.23548 2.11344 2.08444 1.98434 1.90061 1.88108 1.91784 1.91303 1.86272 1.97161 1.86258 1.89164 1.92541 1.92799 1.88129 1.85879 2.32261 2.10171 1.96613 1.91159 1.90447 1.90817 1.91390 1.85635 1.86848 2.27646 2.13823 1.87072 2.14891 2.26355 2.07174 2.19352 2.01780 2.04769 2.11897 2.11653 2.04234 2.11139 2.12946 1.94415 1.94056 1.93818 1.88017 1.87975 1.87812 2.12661 2.07174 2.08484 2.10978 2.08428 2.08912 2.13003 1.91572 2.23744 1.93035 1.83756 1.93021 1.92396 1.91706 1.92353 0.00138 -3.13929 1.06233 3.14037 -1.06536 0.00100 -3.12740 -3.09995 0.05484 -0.00265 3.13929 3.09612 -0.04512 0.08849 -3.03676 -3.00427 0.15366 1.46127 -2.70306 -0.68114 -1.44642 0.67243 2.69436 0.12642 -3.03282 3.04081 -0.11843 -0.00273 3.13310 3.13837 -0.00898 0.00335 -3.13863 -3.13780 0.00341 3.13322 -0.00794 3.14106 0.00047 1.08617 -0.99677 -3.07499 -1.05841 -3.14135 1.06361 -3.07282 1.12742 -0.95080 3.13795 -1.01755 1.00801 -1.01013 1.11755 -3.14007 1.03162 -3.12389 -1.09832 0.00099 -3.13541 3.13140 -0.00499 3.13130 -0.01126 0.00438 -3.13818 -3.14002 -1.04271 1.04800 1.01355 3.11086 -1.08162 -1.01541 1.08190 -3.11058 -3.13349 0.00628 0.00158 3.14135 -0.00069 3.14043 -3.14132 -0.00019 0.00218 -3.14117 -3.13757 0.00226 -0.00266 3.14070 3.13940 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001791 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.038234e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4633 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0945 1.0954 1.0954 1.3998 1.0839 1.0839 1.0916 1.0886 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3121 108.4328 123.6786 127.842 121.6154 120.0466 117.0396 110.8257 128.0841 121.0902 119.4301 113.6947 108.8959 107.7773 109.8836 109.6088 106.7277 112.964 106.7188 108.3821 110.3177 110.4647 107.7918 106.5008 133.0757 120.4195 112.6502 109.5259 109.1187 109.3295 109.6585 106.3618 107.0563 130.4313 122.5116 107.1841 123.1226 129.6934 118.701 125.6805 115.611 117.3238 121.4072 121.269 117.0172 120.9733 122.0095 111.3918 111.1852 111.0486 107.7265 107.7024 107.6088 121.8458 118.7015 119.4527 120.8815 119.4206 119.6978 122.0415 109.7629 128.1956 110.6031 105.2857 110.5936 110.2341 109.8368 110.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0779 -179.8696 60.8548 179.9186 -61.0517 0.0547 -179.1937 -177.6327 3.1189 -0.1487 179.8746 177.4142 -2.5624 5.0723 -173.9889 -172.1492 8.7897 83.7505 -154.848 -38.9979 -82.8501 38.5515 154.4015 7.2478 -173.766 174.2323 -6.7815 -0.1559 179.5172 179.8153 -0.5115 0.1895 -179.836 -179.7841 0.1905 179.5225 -0.4484 179.9696 0.0262 62.233 -57.1113 -176.1864 -60.6414 -179.9856 60.9392 -176.0597 64.5961 -54.4791 179.7862 -58.3077 57.7496 -57.883 64.0232 -179.9196 59.1023 -178.9915 -62.9343 0.0578 -179.6472 179.4212 -0.2838 179.4131 -0.6419 0.2488 -179.8063 -179.9089 -59.7414 60.0466 58.0739 178.2414 -61.9705 -58.1777 61.9898 -178.2222 -179.5396 0.3562 0.0898 179.9856 -0.0389 179.9344 -179.9839 -0.0107 0.1241 -179.9765 -179.7705 0.1289 -0.1517 179.9491 179.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364478631 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 6.176389 0.000000 6.275626 2.236692 0.000000 2.273154 4.553368 4.137823 0.000000 2.262958 4.259175 4.996035 2.334749 0.000000 4.438274 4.146671 2.691818 2.191452 4.152089 0.000000 4.166456 2.195949 2.316436 2.359957 2.679727 2.397780 0.000000 3.408971 5.721037 6.855397 4.416906 2.485505 6.234551 4.670647 0.000000 2.807674 5.180149 6.275357 3.696329 1.449430 5.592503 3.982710 1.524602 0.000000 2.781348 5.678115 4.780800 1.404191 3.649106 2.228732 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3.591315 5.940224 2.520072 4.862332 7.912114 7.309224 2.445668 8.161277 1.387463 3.612658 4.914609 2.852619 0.000000 5.564069 5.978189 7.294911 5.997578 4.476216 7.284811 5.587003 2.547679 3.925501 7.122079 1.529890 7.836183 6.156720 5.188508 7.808596 9.076869 0.000000 4.279552 8.035371 6.813316 3.766699 5.842589 4.108998 5.890603 7.518258 6.936504 2.382200 8.180655 2.743321 4.593339 4.547254 1.397075 2.430483 9.044477 0.000000 5.267664 7.874810 6.318310 4.160939 6.453644 3.717339 5.890340 8.289295 7.702869 2.775010 8.745110 2.372135 4.583186 5.258102 2.444347 1.394384 9.612127 1.399767 0.000000 5.564853 1.349634 1.231909 3.618938 3.997270 2.852188 1.363183 5.742955 5.199539 4.576313 5.165520 4.204477 2.312561 4.360709 5.961707 5.356299 6.274977 6.809658 6.564409 0.000000 7.667045 1.442731 2.654414 5.926686 5.751499 5.142741 3.555188 7.011959 6.621311 6.947409 6.064959 6.523634 4.675046 6.446978 8.330179 7.578518 6.997220 9.172560 8.852791 2.372590 0.000000 3.001295 6.172336 7.026477 4.212727 2.749862 6.092222 4.854656 1.096163 2.153127 5.186558 2.165410 6.253596 4.947007 3.041234 5.568456 7.461952 2.779559 6.882804 7.716543 6.013829 7.517029 0.000000 4.205791 6.588363 7.892097 5.459613 3.414085 7.339498 5.687928 1.096711 2.139025 6.586337 2.162316 7.649060 6.067120 4.167732 7.011963 8.928097 2.785038 8.378056 9.233575 6.747266 7.865493 1.759652 0.000000 3.803973 5.014287 6.413452 4.399676 2.062921 6.110290 4.203984 2.168755 1.092794 5.707018 2.800159 6.620289 4.770152 3.269476 6.396269 7.974316 4.225560 7.778144 8.468516 5.222515 6.323599 3.063940 2.503603 0.000000 2.564694 6.174310 7.110676 4.018817 2.082889 6.103800 4.779591 2.169225 1.090946 5.059662 3.502367 6.237360 4.876188 2.612624 5.391951 7.483962 4.712488 6.779921 7.697890 6.033965 7.580298 2.497156 2.439122 1.764349 0.000000 4.287547 4.045808 5.260328 4.124631 2.733566 5.276439 3.435416 2.160747 2.798162 5.377496 1.096029 5.970576 4.089790 3.539642 6.292859 7.282325 2.156823 7.537466 7.967734 4.194781 5.244838 2.520452 3.066377 3.118339 3.807905 0.000000 5.197835 4.673522 6.382937 5.393768 3.404526 6.683237 4.547807 2.156472 2.788031 6.737549 1.097296 7.421556 5.397155 4.543813 7.596905 8.779749 2.161973 8.920506 9.443272 5.205330 5.751591 3.065827 2.504061 2.576521 3.767099 1.755826 0.000000 3.154948 3.291788 4.175358 2.458728 1.021356 3.796298 1.870812 3.012988 2.163620 3.874782 3.086061 4.496292 2.444535 2.017572 4.919081 5.882598 4.528487 6.196061 6.601233 3.060056 4.731004 3.396404 3.969764 2.381130 2.980114 2.512312 3.254742 0.000000 2.333803 7.522239 6.906952 2.923835 4.323060 4.402625 5.307148 5.736240 5.142626 2.159514 6.659123 3.409826 4.215811 3.004438 1.077928 3.930530 7.564261 2.162658 3.423105 6.514891 8.846144 5.097651 6.476542 6.054917 4.815723 6.232844 7.398297 4.956898 0.000000 6.242968 6.840313 4.891717 4.409765 6.719703 2.848125 5.261222 8.721240 8.132351 3.425960 8.831124 2.155247 4.132303 5.801562 3.935663 1.083149 9.724851 3.422469 2.172245 5.492100 7.542643 8.316912 9.766304 8.732361 8.387354 7.886703 9.405200 6.530403 5.013588 0.000000 6.404271 5.795659 7.188416 6.522295 5.128134 7.529081 5.764411 3.501649 4.739220 7.662883 2.181718 8.216012 6.462733 5.889847 8.466312 9.443569 1.094470 9.654969 10.094279 6.227095 6.631763 3.787067 3.788851 4.908613 5.624946 2.499227 2.505528 4.979542 8.331383 9.992778 0.000000 6.087686 6.848861 8.286607 6.808171 5.082749 8.244799 6.493504 2.813176 4.243526 7.937294 2.179856 8.748540 7.069780 5.843989 8.530479 9.998379 1.095419 9.800678 10.463516 7.220644 7.858068 3.135532 2.603879 4.449890 4.890413 3.076047 2.527107 5.245836 8.175184 10.692634 1.768581 0.000000 5.320744 6.429669 7.445797 5.841471 4.651194 7.138845 5.758778 2.813455 4.245037 6.807210 2.178123 7.542850 6.117813 5.091310 7.379491 8.698617 1.095390 8.547072 9.139520 6.520084 7.488841 2.598555 3.150034 4.781026 4.916857 2.519381 3.078960 4.811751 7.125085 9.370483 1.768286 1.767995 0.000000 4.790280 9.073070 7.895868 4.688905 6.600601 5.191292 6.903767 8.115978 7.567911 3.364701 8.898133 3.827209 5.622716 5.275902 2.140394 3.405323 9.705173 1.083947 2.150905 7.867713 10.235465 7.412687 8.897060 8.450061 7.284988 8.334330 9.673646 7.058880 2.477318 4.312410 10.377980 10.398180 9.151693 0.000000 6.291328 8.819382 7.131079 5.242883 7.536862 4.639947 6.901753 9.345991 8.777495 3.858701 9.798056 3.360280 5.606641 6.333922 3.417476 2.145648 10.622709 2.153449 1.083852 7.489202 9.724140 8.740818 10.281719 9.548073 8.746421 9.011229 10.511038 7.678078 4.308027 2.501057 11.089300 11.479772 10.109958 2.469719 0.000000 8.073480 2.093214 2.657754 6.209326 6.233763 5.210777 3.922363 7.757876 7.192723 7.125054 6.941096 6.582916 4.912651 6.849092 8.505851 7.543644 7.968374 9.261998 8.849389 2.680439 1.091633 8.257834 8.621135 6.867436 8.077508 6.118307 6.618317 5.225488 9.084304 7.419073 7.663813 8.820621 8.444974 10.331498 9.670585 0.000000 8.151035 2.023510 3.711426 6.618557 6.077948 6.085533 4.241158 7.063858 6.738628 7.746897 6.022201 7.448080 5.466424 6.945482 9.108599 8.562980 6.900451 10.035340 9.802572 3.244449 1.088590 7.691185 7.809539 6.298864 7.730648 5.346507 5.535850 5.072482 9.537722 8.580553 6.461186 7.665514 7.525633 11.081711 10.705897 1.788486 0.000000 8.027963 2.093087 2.659290 6.209383 6.252365 5.216365 3.924357 7.385101 7.164903 7.127255 6.335075 6.588276 4.915279 6.832940 8.510343 7.552516 7.086803 9.269652 8.858689 2.681676 1.091618 7.783202 8.278620 6.986095 8.150706 5.439765 6.144750 5.255085 9.087518 7.430117 6.619781 8.013197 7.479640 10.339914 9.681581 1.786629 1.788206 0.000000 5.464538 3.982706 2.071954 3.175459 4.943315 1.013943 2.719665 6.983634 6.387602 3.233043 6.770813 2.166079 2.067388 4.535803 4.509350 2.924928 7.780186 4.894689 4.270361 2.642243 4.694556 6.872680 8.062456 6.757875 6.937966 5.753591 7.139754 4.396111 5.390956 2.871519 7.895411 8.779398 7.681653 5.975720 5.059607 4.658540 5.716789 4.665946 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400897 0.2285264 0.1488819 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 2.43342972e-02 1.01935426e+00 2.01925522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.007024624 -0.017010067 0.000344593 0.013142030 -0.004229079 0.003569076 -0.010064995 0.015383994 -0.005772943 -0.000101787 -0.003522052 0.001012452 0.004255706 0.002507677 0.002348202 -0.003938031 0.009678335 -0.003110196 0.008129806 -0.001588346 0.001951907 0.000064053 -0.002501016 -0.000353430 0.004082553 -0.004517102 0.004531427 -0.004003836 -0.003110975 -0.000007823 0.000485484 0.002137055 -0.000445070 -0.004585049 0.001710869 -0.001385740 0.002372036 0.000737173 0.000281258 0.004236642 0.005865373 0.000764757 0.000110476 -0.005654795 0.001487067 -0.001882981 0.004693745 -0.001430365 0.001455417 -0.000582923 -0.002615246 -0.003540706 -0.003698494 0.000188715 -0.004913592 0.001354362 -0.001328141 -0.003334368 -0.010427076 0.002141516 0.006942432 0.011097992 -0.001201901 -0.001617443 0.000173597 -0.000635567 0.001213913 -0.001294487 0.000427841 0.001489070 0.001065735 0.000559747 -0.001866437 -0.000489630 0.000129254 -0.001244902 0.000982325 0.000064342 0.001246899 0.000739907 0.001278191 -0.000484805 0.002451448 -0.001135573 0.002023775 -0.000180064 0.000350332 0.000133744 0.001256793 -0.000219356 0.001284152 0.001677974 -0.001394082 0.001374468 -0.001913139 0.000823071 -0.002029287 -0.000935702 -0.001057148 -0.001173313 -0.001229433 0.000043492 -0.001572802 0.000368918 -0.000347590 -0.002367869 -0.000670404 0.001066120 0.001535003 -0.001310767 0.000590277 -0.001816684 -0.001264583 -0.001445512 0.001985852 0.002246862 -0.000067954 0.017010067 0.003960940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.421313914105 -989.421315198858 -0.000001284752 -989.421315200986 -0.000000002129 -989.421315211492 -0.000000010506 -989.421315212353 -0.000000000860 -989.421315212391 -0.000000000038 -989.421315212383 0.000000000008 -989.421315212 7 9.853137919739e+02 -5.683805524848e+03 2.021069569356e+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) PT31863.800S Thu Mar 17 16:40:50 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 -0.447901 -0.121345 -0.403596 -0.189317 -0.256281 -0.275600 -0.638955 -0.068127 -0.295327 1.056071 -0.139879 0.397898 0.387576 0.058068 -0.579979 -0.688047 -0.615651 -0.441994 -0.232067 0.225639 -0.139115 0.159462 0.148413 0.175853 0.182992 0.154067 0.143912 0.419690 0.177340 0.157848 0.144019 0.141255 0.142721 0.162116 0.163256 0.171607 0.177628 0.172213 0.413536 -0.00000 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15796 -10.15038 -1.11719 -1.08551 -1.05171 -1.02289 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 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0.25343 0.25868 0.26090 0.26303 0.26633 0.26830 0.26959 0.27383 0.27993 0.28537 0.28805 0.29114 0.29180 0.29505 0.29908 0.30316 0.30715 0.30996 0.31351 0.31685 0.31965 0.32228 0.32613 0.33026 0.33226 0.34105 0.34368 0.35291 0.35505 0.35818 0.35984 0.36339 0.37621 0.38360 0.39993 0.40131 0.40591 0.41542 0.41970 0.42907 0.43146 0.43697 0.44478 0.45031 0.45446 0.45888 0.46464 0.46936 0.48271 0.48847 0.50059 0.50968 0.51523 0.52156 0.52419 0.53156 0.53650 0.53994 0.54084 0.54932 0.56067 0.56545 0.57208 0.57492 0.57739 0.58248 0.59148 0.59754 0.60461 0.60990 0.61245 0.61839 0.63438 0.63661 0.64276 0.64638 0.65578 0.65863 0.66283 0.67053 0.67409 0.68453 0.69252 0.69658 0.70278 0.70727 0.71159 0.71445 0.71595 0.72288 0.72838 0.73192 0.74047 0.74458 0.75157 0.75577 0.75890 0.76882 0.77079 0.77422 0.78268 0.79845 0.80251 0.82105 0.82724 0.83780 0.84463 0.85802 0.86457 0.87022 0.88868 0.89320 0.90234 0.90418 0.92091 0.92390 0.93016 0.93596 0.95232 0.95988 0.97273 0.97889 0.98895 0.99349 1.00242 1.00461 1.01101 1.01756 1.02007 1.02939 1.03785 1.05569 1.06313 1.07321 1.07885 1.08542 1.08922 1.09163 1.10466 1.11830 1.12497 1.12862 1.14325 1.15115 1.15622 1.16237 1.16844 1.17381 1.17974 1.20160 1.21022 1.22707 1.25106 1.26035 1.28239 1.28776 1.29410 1.30592 1.31383 1.33538 1.34815 1.36786 1.37336 1.37929 1.38665 1.40429 1.41828 1.43088 1.44586 1.45282 1.47105 1.47311 1.49681 1.50995 1.51416 1.52590 1.53494 1.54299 1.55137 1.55458 1.55670 1.56276 1.56618 1.57265 1.57534 1.57999 1.59263 1.59382 1.61162 1.61966 1.62856 1.63209 1.64250 1.65629 1.66366 1.67057 1.67681 1.68519 1.68968 1.70406 1.71005 1.71352 1.71684 1.72978 1.73837 1.74509 1.74820 1.75493 1.76363 1.77265 1.78797 1.80307 1.81069 1.82042 1.83763 1.84563 1.86664 1.86912 1.87553 1.88018 1.88830 1.89612 1.90078 1.90129 1.92123 1.92349 1.93320 1.95086 1.95967 1.98378 1.99235 2.01125 2.01942 2.03016 2.04298 2.05890 2.07380 2.09240 2.10349 2.11124 2.11719 2.12668 2.13216 2.15132 2.17601 2.18550 2.19727 2.20560 2.20997 2.22377 2.23308 2.24211 2.27198 2.28029 2.31162 2.32142 2.33222 2.34503 2.36960 2.39575 2.40049 2.40990 2.42245 2.43097 2.44012 2.44921 2.46758 2.47659 2.48848 2.49910 2.51963 2.52866 2.53704 2.53845 2.54308 2.54765 2.55084 2.56849 2.58931 2.59659 2.61396 2.61676 2.62791 2.63776 2.64528 2.66409 2.67339 2.67936 2.70163 2.70546 2.71796 2.72521 2.73129 2.73538 2.74306 2.74807 2.76799 2.77325 2.77999 2.79017 2.80015 2.81053 2.81428 2.81826 2.82778 2.83054 2.84985 2.85767 2.86292 2.87191 2.87964 2.88638 2.89316 2.91204 2.91961 2.93286 2.93512 2.95286 2.95585 2.98799 3.00087 3.00230 3.01213 3.02972 3.04668 3.04927 3.06649 3.07581 3.11843 3.12826 3.20641 3.21633 3.25176 3.26123 3.30958 3.32097 3.34900 3.35154 3.36390 3.40585 3.41670 3.43965 3.46671 3.49000 3.52923 3.54890 3.57134 3.60470 3.63483 3.64410 3.67469 3.71449 3.76052 3.78402 3.79330 3.81749 3.82447 3.83285 3.85390 3.86702 3.87965 3.89554 3.89867 3.92264 3.94589 3.96944 3.97783 4.03624 4.03907 4.06680 4.10221 4.12244 4.12721 4.21789 4.22519 4.35865 4.46702 4.70706 4.78442 4.83885 4.89051 4.95442 4.98091 5.04109 5.08076 5.09753 5.17767 5.26207 5.32884 5.34664 5.43721 5.70775 5.82110 5.88810 23.62069 23.82183 23.85587 23.87677 23.89163 23.90976 23.91951 23.93594 23.95152 23.96713 23.98341 24.06204 24.09737 24.18573 35.52323 35.64386 35.70057 35.73063 49.92211 50.00713 50.04640 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 -0.448875 -0.143390 -0.405127 -0.178564 -0.241567 -0.280993 -0.617301 -0.053168 -0.307785 1.022017 -0.150844 0.386357 0.358561 0.062873 -0.540094 -0.673059 -0.614747 -0.460691 -0.229658 0.216941 -0.128641 0.160352 0.149154 0.176911 0.184968 0.155533 0.145162 0.414898 0.179185 0.160393 0.145359 0.141970 0.143620 0.164940 0.165810 0.172876 0.179271 0.173737 0.413613 -0.00000 5.04054544e-02 9.75221694e-01 1.51401310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1281 2.4788 0.3848 2.5117 -100.8655 -127.9910 -126.5383 1.5176 5.8585 0.0698 17.5994 -9.5260 -8.0734 1.5176 5.8585 0.0698 37.9564 70.4142 -10.6820 -41.1672 21.2090 7.4363 -17.1277 11.6522 -5.5645 -2.0813 -5280.9466 -3518.8641 -590.1402 -77.7101 170.5197 -225.3399 -37.0309 8.9654 18.2099 -1306.6506 -1112.8714 -688.2419 52.7160 39.4485 3.8734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4213152 5.916E-9 6.022E-6 12.7873829,-6.5412536,-6.2461293,-3.4457241,3.7692016,-0.4550737 C01 [X(C14H18N4O3)] 0.0615879 0.9716922 -0.1689427 -0.000001761 -0.000000854 -0.000008766 0.000003901 -0.000010567 0.000006454 -0.000001797 0.000006632 -0.000002992 0.000002579 0.000023731 0.000003862 0.000003883 0.000003109 0.000004508 0.000002257 0.000006652 -0.000001758 0.000016861 0.000016638 0.000000780 -0.000004453 0.000006020 0.000007440 -0.000002899 -0.000000457 -0.000011672 0.000005089 -0.000004559 -0.000002905 -0.000001310 -0.000006248 -0.000002188 0.000006934 0.000009037 -0.000002089 -0.000013388 -0.000028278 -0.000001637 -0.000004935 -0.000007645 0.000001902 -0.000004806 0.000002377 -0.000000107 -0.000005473 0.000001667 -0.000002471 -0.000003405 -0.000000034 0.000006292 0.000004681 -0.000007409 0.000000317 -0.000001345 0.000013925 -0.000004811 -0.000002452 -0.000013262 0.000005286 0.000002763 0.000013215 -0.000001908 -0.000001252 -0.000004032 -0.000001774 -0.000001805 -0.000003661 -0.000000315 -0.000001377 -0.000001771 0.000002920 -0.000001819 -0.000001825 0.000003586 0.000000023 0.000000987 0.000001925 0.000000237 -0.000001474 0.000002613 0.000000615 -0.000003651 -0.000000957 -0.000003348 -0.000000225 -0.000002613 0.000001007 0.000003380 -0.000002205 0.000001340 -0.000001206 0.000000869 0.000000384 -0.000003236 -0.000000000 -0.000000040 -0.000001238 -0.000000960 -0.000002000 0.000003138 -0.000003544 -0.000000114 0.000003355 -0.000003541 0.000001951 -0.000004397 0.000004959 0.000003038 -0.000004374 0.000003464 0.000002972 -0.000003794 0.000003106 -0.000000737 0.000000334 -0.000001067 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-GANDULLAS PAULAPLA Optimization benomyl CONF59 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 CONF59 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/CONF59/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4633 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0945 1.0954 1.0954 1.3998 1.0839 1.0839 1.0916 1.0886 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3121 108.4328 123.6786 127.842 121.6154 120.0466 117.0396 110.8257 128.0841 121.0902 119.4301 113.6947 108.8959 107.7773 109.8836 109.6088 106.7277 112.964 106.7188 108.3821 110.3177 110.4647 107.7918 106.5008 133.0757 120.4195 112.6502 109.5259 109.1187 109.3295 109.6585 106.3618 107.0563 130.4313 122.5116 107.1841 123.1226 129.6934 118.701 125.6805 115.611 117.3238 121.4072 121.269 117.0172 120.9733 122.0095 111.3918 111.1852 111.0486 107.7265 107.7024 107.6088 121.8458 118.7015 119.4527 120.8815 119.4206 119.6978 122.0415 109.7629 128.1956 110.6031 105.2857 110.5936 110.2341 109.8368 110.2095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0779 -179.8696 60.8548 179.9186 -61.0517 0.0547 -179.1937 -177.6327 3.1189 -0.1487 179.8746 177.4142 -2.5624 5.0723 -173.9889 -172.1492 8.7897 83.7505 -154.848 -38.9979 -82.8501 38.5515 154.4015 7.2478 -173.766 174.2323 -6.7815 -0.1559 179.5172 179.8153 -0.5115 0.1895 -179.836 -179.7841 0.1905 179.5225 -0.4484 179.9696 0.0262 62.233 -57.1113 -176.1864 -60.6414 -179.9856 60.9392 -176.0597 64.5961 -54.4791 179.7862 -58.3077 57.7496 -57.883 64.0232 -179.9196 59.1023 -178.9915 -62.9343 0.0578 -179.6472 179.4212 -0.2838 179.4131 -0.6419 0.2488 -179.8063 -179.9089 -59.7414 60.0466 58.0739 178.2414 -61.9705 -58.1777 61.9898 -178.2222 -179.5396 0.3562 0.0898 179.9856 -0.0389 179.9344 -179.9839 -0.0107 0.1241 -179.9765 -179.7705 0.1289 -0.1517 179.9491 179.8752 -0.024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00229 0.00284 0.00292 0.00365 0.00431 0.00470 0.00515 0.00996 0.01175 0.01236 0.01567 0.01602 0.01673 0.01708 0.01891 0.01988 0.02400 0.02557 0.02799 0.02974 0.03050 0.03403 0.03433 0.03606 0.03780 0.03793 0.03924 0.04299 0.04514 0.04551 0.04851 0.05620 0.07039 0.07303 0.08269 0.08296 0.08398 0.09516 0.09889 0.10639 0.10797 0.11744 0.11860 0.12039 0.12147 0.12191 0.12375 0.12627 0.13575 0.13756 0.15772 0.16367 0.17531 0.18599 0.18724 0.18759 0.19204 0.19301 0.19452 0.21283 0.22061 0.22130 0.22346 0.23233 0.23724 0.24286 0.24756 0.27063 0.27552 0.28011 0.29069 0.30609 0.31254 0.32100 0.32331 0.32488 0.32725 0.32818 0.32952 0.33195 0.33349 0.33402 0.33660 0.33690 0.33967 0.34466 0.35369 0.35619 0.35715 0.35730 0.36002 0.36773 0.37352 0.37896 0.39585 0.40031 0.41262 0.41719 0.45054 0.45691 0.46448 0.48282 0.49365 0.50284 0.51531 0.53480 0.72285 0.75800 0.77117 0.83082 Angle between quadratic step and forces= 74.28 degrees. 1 2 0.00059018 0.00000014 0.00000007 0.00000001 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 2.31737 2.55044 2.72637 2.32797 2.67787 2.63702 2.72478 2.76532 2.52566 1.93008 2.62346 2.55608 1.91607 2.48443 2.57604 2.89489 2.89411 2.07145 2.07248 2.06508 2.06159 2.64924 2.63053 2.89107 2.07119 2.07359 2.62192 2.64009 2.03699 2.63500 2.04686 2.06825 2.07004 2.06999 2.64518 2.04836 2.04818 2.06289 2.05714 2.06286 2.03003 1.89251 2.15860 2.23126 2.12259 2.09521 2.04273 1.93427 2.23549 2.11342 2.08445 1.98435 1.90059 1.88107 1.91783 1.91304 1.86275 1.97159 1.86259 1.89162 1.92541 1.92797 1.88132 1.85879 2.32261 2.10172 1.96612 1.91159 1.90448 1.90816 1.91390 1.85636 1.86848 2.27646 2.13823 1.87071 2.14889 2.26358 2.07172 2.19354 2.01779 2.04769 2.11896 2.11654 2.04233 2.11138 2.12947 1.94415 1.94055 1.93816 1.88018 1.87976 1.87813 2.12661 2.07173 2.08484 2.10978 2.08428 2.08912 2.13003 1.91572 2.23743 1.93039 1.83758 1.93022 1.92395 1.91701 1.92352 0.00136 -3.13932 1.06212 3.14017 -1.06555 0.00095 -3.12752 -3.10027 0.05444 -0.00260 3.13940 3.09646 -0.04472 0.08853 -3.03668 -3.00457 0.15341 1.46172 -2.70261 -0.68064 -1.44601 0.67285 2.69481 0.12650 -3.03279 3.04093 -0.11836 -0.00272 3.13317 3.13837 -0.00893 0.00331 -3.13873 -3.13782 0.00332 3.13326 -0.00783 3.14106 0.00046 1.08617 -0.99678 -3.07503 -1.05839 -3.14134 1.06359 -3.07282 1.12741 -0.95084 3.13786 -1.01766 1.00792 -1.01025 1.11742 -3.14019 1.03153 -3.12399 -1.09841 0.00101 -3.13543 3.13149 -0.00495 3.13135 -0.01120 0.00434 -3.13821 -3.14000 -1.04268 1.04801 1.01358 3.11090 -1.08159 -1.01539 1.08193 -3.11056 -3.13356 0.00622 0.00157 3.14134 -0.00068 3.14045 -3.14131 -0.00019 0.00217 -3.14118 -3.13759 0.00225 -0.00265 3.14070 3.13941 -0.00042 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00002 -0.00000 -0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 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0.00011 0.00011 -0.00035 -0.00034 -0.00005 -0.00011 0.00001 -0.00005 0.00006 0.00015 0.00001 0.00010 0.00006 -0.00004 -0.00018 -0.00018 0.00003 0.00004 0.00008 0.00000 0.00001 0.00005 0.00003 0.00004 0.00008 0.00021 0.00023 0.00020 0.00025 0.00026 0.00024 0.00020 0.00022 0.00020 0.00001 0.00007 -0.00012 -0.00006 -0.00012 -0.00014 0.00006 0.00003 0.00007 0.00007 0.00007 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 0.00008 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 2.31736 2.55046 2.72641 2.32799 2.67787 2.63696 2.72480 2.76533 2.52568 1.93008 2.62346 2.55610 1.91607 2.48447 2.57601 2.89487 2.89411 2.07145 2.07249 2.06508 2.06160 2.64925 2.63054 2.89106 2.07120 2.07360 2.62194 2.64008 2.03700 2.63500 2.04686 2.06825 2.07005 2.06999 2.64520 2.04837 2.04819 2.06288 2.05714 2.06285 2.03000 1.89252 2.15857 2.23126 2.12252 2.09519 2.04272 1.93426 2.23548 2.11344 2.08444 1.98435 1.90062 1.88107 1.91784 1.91303 1.86271 1.97164 1.86256 1.89164 1.92542 1.92798 1.88128 1.85878 2.32261 2.10173 1.96613 1.91159 1.90448 1.90817 1.91391 1.85635 1.86848 2.27647 2.13822 1.87072 2.14891 2.26355 2.07173 2.19354 2.01778 2.04769 2.11897 2.11653 2.04234 2.11139 2.12946 1.94415 1.94057 1.93818 1.88017 1.87975 1.87812 2.12661 2.07174 2.08483 2.10978 2.08429 2.08911 2.13001 1.91573 2.23745 1.93035 1.83756 1.93021 1.92396 1.91705 1.92353 0.00141 -3.13926 1.06232 3.14036 -1.06537 0.00098 -3.12734 -3.09981 0.05506 -0.00265 3.13927 3.09594 -0.04533 0.08876 -3.03646 -3.00381 0.15416 1.46082 -2.70349 -0.68159 -1.44644 0.67243 2.69433 0.12660 -3.03268 3.04058 -0.11870 -0.00277 3.13305 3.13838 -0.00898 0.00337 -3.13857 -3.13782 0.00342 3.13332 -0.00787 3.14088 0.00028 1.08620 -0.99674 -3.07495 -1.05839 -3.14133 1.06364 -3.07279 1.12746 -0.95076 3.13807 -1.01744 1.00812 -1.01000 1.11768 -3.13995 1.03173 -3.12377 -1.09821 0.00102 -3.13536 3.13137 -0.00501 3.13123 -0.01134 0.00440 -3.13818 -3.13993 -1.04262 1.04809 1.01364 3.11095 -1.08153 -1.01532 1.08199 -3.11049 -3.13346 0.00630 0.00159 3.14135 -0.00070 3.14044 -3.14131 -0.00018 0.00218 -3.14117 -3.13756 0.00227 -0.00267 3.14069 3.13939 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002693 0.000590 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.313542e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0376518136 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 -0.0363854069 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.240251 0.000000 6.332432 2.259041 0.000000 2.298078 4.600007 4.171995 0.000000 2.280795 4.311431 5.043685 2.351886 0.000000 4.483629 4.179655 2.704608 2.211826 4.185777 0.000000 4.208441 2.218999 2.335095 2.383424 2.709135 2.414449 0.000000 3.472902 5.692166 6.858645 4.454245 2.497469 6.270317 4.656715 0.000000 2.833461 5.231544 6.329970 3.728393 1.463346 5.639396 4.017387 1.531910 0.000000 2.820283 5.728552 4.811160 1.417067 3.679717 2.243745 3.541687 5.618814 4.958483 0.000000 4.526335 4.892403 6.281226 4.845092 3.067678 6.236389 4.358771 1.531499 2.564737 6.099389 0.000000 4.166453 5.504933 4.080242 2.258751 4.589491 1.388277 3.542076 6.618778 5.986169 1.401915 6.843067 0.000000 3.613035 3.451374 2.776566 1.395451 2.882970 1.352621 1.314706 5.007844 4.333074 2.281636 4.996779 2.256573 0.000000 1.226300 5.021259 5.183416 1.441889 1.336523 3.617576 2.999081 3.249945 2.445034 2.520561 3.979107 3.647852 2.548549 0.000000 2.899058 7.086048 6.191444 2.576856 4.485680 3.564895 4.878775 6.157747 5.542509 1.392016 6.878022 2.424718 3.656345 3.173195 0.000000 5.246616 6.694178 4.992811 3.591315 5.940224 2.520072 4.862332 7.912114 7.309224 2.445668 8.161277 1.387463 3.612658 4.914609 2.852619 0.000000 5.564069 5.978189 7.294911 5.997578 4.476216 7.284811 5.587003 2.547679 3.925501 7.122079 1.529890 7.836183 6.156720 5.188508 7.808596 9.076869 0.000000 4.279552 8.035371 6.813316 3.766699 5.842589 4.108998 5.890603 7.518258 6.936504 2.382200 8.180655 2.743321 4.593339 4.547254 1.397075 2.430483 9.044477 0.000000 5.267664 7.874810 6.318310 4.160939 6.453644 3.717339 5.890340 8.289295 7.702869 2.775010 8.745110 2.372135 4.583186 5.258102 2.444347 1.394384 9.612127 1.399767 0.000000 5.564853 1.349634 1.231909 3.618938 3.997270 2.852188 1.363183 5.742955 5.199539 4.576313 5.165520 4.204477 2.312561 4.360709 5.961707 5.356299 6.274977 6.809658 6.564409 0.000000 7.667045 1.442731 2.654414 5.926686 5.751499 5.142741 3.555188 7.011959 6.621311 6.947409 6.064959 6.523634 4.675046 6.446978 8.330179 7.578518 6.997220 9.172560 8.852791 2.372590 0.000000 3.001295 6.172336 7.026477 4.212727 2.749862 6.092222 4.854656 1.096163 2.153127 5.186558 2.165410 6.253596 4.947007 3.041234 5.568456 7.461952 2.779559 6.882804 7.716543 6.013829 7.517029 0.000000 4.205791 6.588363 7.892097 5.459613 3.414085 7.339498 5.687928 1.096711 2.139025 6.586337 2.162316 7.649060 6.067120 4.167732 7.011963 8.928097 2.785038 8.378056 9.233575 6.747266 7.865493 1.759652 0.000000 3.803973 5.014287 6.413452 4.399676 2.062921 6.110290 4.203984 2.168755 1.092794 5.707018 2.800159 6.620289 4.770152 3.269476 6.396269 7.974316 4.225560 7.778144 8.468516 5.222515 6.323599 3.063940 2.503603 0.000000 2.564694 6.174310 7.110676 4.018817 2.082889 6.103800 4.779591 2.169225 1.090946 5.059662 3.502367 6.237360 4.876188 2.612624 5.391951 7.483962 4.712488 6.779921 7.697890 6.033965 7.580298 2.497156 2.439122 1.764349 0.000000 4.287547 4.045808 5.260328 4.124631 2.733566 5.276439 3.435416 2.160747 2.798162 5.377496 1.096029 5.970576 4.089790 3.539642 6.292859 7.282325 2.156823 7.537466 7.967734 4.194781 5.244838 2.520452 3.066377 3.118339 3.807905 0.000000 5.197835 4.673522 6.382937 5.393768 3.404526 6.683237 4.547807 2.156472 2.788031 6.737549 1.097296 7.421556 5.397155 4.543813 7.596905 8.779749 2.161973 8.920506 9.443272 5.205330 5.751591 3.065827 2.504061 2.576521 3.767099 1.755826 0.000000 3.154948 3.291788 4.175358 2.458728 1.021356 3.796298 1.870812 3.012988 2.163620 3.874782 3.086061 4.496292 2.444535 2.017572 4.919081 5.882598 4.528487 6.196061 6.601233 3.060056 4.731004 3.396404 3.969764 2.381130 2.980114 2.512312 3.254742 0.000000 2.333803 7.522239 6.906952 2.923835 4.323060 4.402625 5.307148 5.736240 5.142626 2.159514 6.659123 3.409826 4.215811 3.004438 1.077928 3.930530 7.564261 2.162658 3.423105 6.514891 8.846144 5.097651 6.476542 6.054917 4.815723 6.232844 7.398297 4.956898 0.000000 6.242968 6.840313 4.891717 4.409765 6.719703 2.848125 5.261222 8.721240 8.132351 3.425960 8.831124 2.155247 4.132303 5.801562 3.935663 1.083149 9.724851 3.422469 2.172245 5.492100 7.542643 8.316912 9.766304 8.732361 8.387354 7.886703 9.405200 6.530403 5.013588 0.000000 6.404271 5.795659 7.188416 6.522295 5.128134 7.529081 5.764411 3.501649 4.739220 7.662883 2.181718 8.216012 6.462733 5.889847 8.466312 9.443569 1.094470 9.654969 10.094279 6.227095 6.631763 3.787067 3.788851 4.908613 5.624946 2.499227 2.505528 4.979542 8.331383 9.992778 0.000000 6.087686 6.848861 8.286607 6.808171 5.082749 8.244799 6.493504 2.813176 4.243526 7.937294 2.179856 8.748540 7.069780 5.843989 8.530479 9.998379 1.095419 9.800678 10.463516 7.220644 7.858068 3.135532 2.603879 4.449890 4.890413 3.076047 2.527107 5.245836 8.175184 10.692634 1.768581 0.000000 5.320744 6.429669 7.445797 5.841471 4.651194 7.138845 5.758778 2.813455 4.245037 6.807210 2.178123 7.542850 6.117813 5.091310 7.379491 8.698617 1.095390 8.547072 9.139520 6.520084 7.488841 2.598555 3.150034 4.781026 4.916857 2.519381 3.078960 4.811751 7.125085 9.370483 1.768286 1.767995 0.000000 4.790280 9.073070 7.895868 4.688905 6.600601 5.191292 6.903767 8.115978 7.567911 3.364701 8.898133 3.827209 5.622716 5.275902 2.140394 3.405323 9.705173 1.083947 2.150905 7.867713 10.235465 7.412687 8.897060 8.450061 7.284988 8.334330 9.673646 7.058880 2.477318 4.312410 10.377980 10.398180 9.151693 0.000000 6.291328 8.819382 7.131079 5.242883 7.536862 4.639947 6.901753 9.345991 8.777495 3.858701 9.798056 3.360280 5.606641 6.333922 3.417476 2.145648 10.622709 2.153449 1.083852 7.489202 9.724140 8.740818 10.281719 9.548073 8.746421 9.011229 10.511038 7.678078 4.308027 2.501057 11.089300 11.479772 10.109958 2.469719 0.000000 8.073480 2.093214 2.657754 6.209326 6.233763 5.210777 3.922363 7.757876 7.192723 7.125054 6.941096 6.582916 4.912651 6.849092 8.505851 7.543644 7.968374 9.261998 8.849389 2.680439 1.091633 8.257834 8.621135 6.867436 8.077508 6.118307 6.618317 5.225488 9.084304 7.419073 7.663813 8.820621 8.444974 10.331498 9.670585 0.000000 8.151035 2.023510 3.711426 6.618557 6.077948 6.085533 4.241158 7.063858 6.738628 7.746897 6.022201 7.448080 5.466424 6.945482 9.108599 8.562980 6.900451 10.035340 9.802572 3.244449 1.088590 7.691185 7.809539 6.298864 7.730648 5.346507 5.535850 5.072482 9.537722 8.580553 6.461186 7.665514 7.525633 11.081711 10.705897 1.788486 0.000000 8.027963 2.093087 2.659290 6.209383 6.252365 5.216365 3.924357 7.385101 7.164903 7.127255 6.335075 6.588276 4.915279 6.832940 8.510343 7.552516 7.086803 9.269652 8.858689 2.681676 1.091618 7.783202 8.278620 6.986095 8.150706 5.439765 6.144750 5.255085 9.087518 7.430117 6.619781 8.013197 7.479640 10.339914 9.681581 1.786629 1.788206 0.000000 5.464538 3.982706 2.071954 3.175459 4.943315 1.013943 2.719665 6.983634 6.387602 3.233043 6.770813 2.166079 2.067388 4.535803 4.509350 2.924928 7.780186 4.894689 4.270361 2.642243 4.694556 6.872680 8.062456 6.757875 6.937966 5.753591 7.139754 4.396111 5.390956 2.871519 7.895411 8.779398 7.681653 5.975720 5.059607 4.658540 5.716789 4.665946 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400897 0.2285264 0.1488819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315212434 -989.421315212 1 9.853137935579e+02 -5.683805521555e+03 2.021069564478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 9.01D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.16D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.32D-01 7.52D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.48D-03 3.02D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 3.12D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.85D-09 4.32D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.04D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.63D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.348 -42.063 319.415 29.438 14.577 184.753 378.192 -38.296 348.225 36.395 17.326 204.810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30020.800S Thu Mar 17 17:43:29 2022 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15796 -10.15038 -1.11719 -1.08551 -1.05171 -1.02289 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55620 -0.54689 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45608 -0.44917 -0.44553 -0.43643 -0.43310 -0.42033 -0.41859 -0.41158 -0.38542 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00436 0.00071 0.01344 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08561 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11525 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17479 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20248 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26303 0.26633 0.26830 0.26959 0.27383 0.27993 0.28537 0.28805 0.29114 0.29180 0.29505 0.29908 0.30316 0.30715 0.30996 0.31351 0.31685 0.31965 0.32228 0.32613 0.33026 0.33226 0.34105 0.34368 0.35291 0.35505 0.35818 0.35984 0.36339 0.37621 0.38360 0.39993 0.40131 0.40591 0.41542 0.41970 0.42907 0.43146 0.43697 0.44478 0.45031 0.45446 0.45888 0.46464 0.46936 0.48271 0.48847 0.50059 0.50968 0.51523 0.52156 0.52419 0.53156 0.53650 0.53994 0.54084 0.54932 0.56067 0.56545 0.57208 0.57492 0.57739 0.58248 0.59148 0.59754 0.60461 0.60990 0.61245 0.61839 0.63438 0.63661 0.64276 0.64638 0.65578 0.65863 0.66283 0.67053 0.67409 0.68453 0.69252 0.69658 0.70278 0.70727 0.71159 0.71445 0.71595 0.72288 0.72838 0.73192 0.74047 0.74458 0.75157 0.75577 0.75890 0.76882 0.77079 0.77422 0.78268 0.79845 0.80251 0.82105 0.82724 0.83780 0.84463 0.85802 0.86457 0.87022 0.88868 0.89320 0.90234 0.90418 0.92091 0.92390 0.93016 0.93596 0.95232 0.95988 0.97273 0.97889 0.98895 0.99349 1.00242 1.00461 1.01101 1.01756 1.02007 1.02939 1.03785 1.05569 1.06313 1.07321 1.07885 1.08542 1.08922 1.09163 1.10466 1.11830 1.12497 1.12862 1.14325 1.15115 1.15622 1.16237 1.16844 1.17381 1.17974 1.20160 1.21022 1.22707 1.25106 1.26035 1.28239 1.28776 1.29410 1.30592 1.31383 1.33538 1.34815 1.36786 1.37336 1.37929 1.38665 1.40429 1.41828 1.43088 1.44586 1.45282 1.47105 1.47311 1.49681 1.50995 1.51416 1.52590 1.53494 1.54299 1.55137 1.55458 1.55670 1.56276 1.56618 1.57265 1.57534 1.57999 1.59263 1.59382 1.61162 1.61966 1.62856 1.63209 1.64250 1.65629 1.66366 1.67057 1.67681 1.68519 1.68968 1.70406 1.71005 1.71352 1.71684 1.72978 1.73837 1.74509 1.74820 1.75493 1.76363 1.77265 1.78797 1.80307 1.81069 1.82042 1.83763 1.84563 1.86664 1.86912 1.87553 1.88018 1.88830 1.89612 1.90078 1.90129 1.92123 1.92349 1.93320 1.95086 1.95967 1.98378 1.99235 2.01125 2.01942 2.03016 2.04298 2.05890 2.07380 2.09240 2.10349 2.11124 2.11719 2.12668 2.13216 2.15132 2.17601 2.18550 2.19727 2.20560 2.20997 2.22377 2.23308 2.24211 2.27198 2.28029 2.31162 2.32142 2.33222 2.34503 2.36960 2.39575 2.40049 2.40990 2.42245 2.43097 2.44012 2.44921 2.46758 2.47659 2.48848 2.49910 2.51963 2.52866 2.53704 2.53845 2.54308 2.54765 2.55084 2.56849 2.58931 2.59659 2.61396 2.61676 2.62791 2.63776 2.64528 2.66409 2.67339 2.67936 2.70163 2.70546 2.71796 2.72521 2.73129 2.73538 2.74306 2.74807 2.76799 2.77325 2.77999 2.79017 2.80015 2.81053 2.81428 2.81826 2.82778 2.83054 2.84985 2.85767 2.86292 2.87191 2.87964 2.88638 2.89316 2.91204 2.91961 2.93286 2.93512 2.95286 2.95585 2.98799 3.00087 3.00230 3.01213 3.02972 3.04668 3.04927 3.06649 3.07581 3.11843 3.12826 3.20641 3.21633 3.25176 3.26123 3.30958 3.32097 3.34900 3.35154 3.36390 3.40585 3.41670 3.43965 3.46671 3.49000 3.52923 3.54890 3.57134 3.60470 3.63483 3.64410 3.67469 3.71449 3.76052 3.78402 3.79330 3.81749 3.82447 3.83285 3.85390 3.86702 3.87965 3.89554 3.89867 3.92264 3.94589 3.96944 3.97783 4.03624 4.03907 4.06680 4.10221 4.12244 4.12721 4.21789 4.22519 4.35865 4.46702 4.70706 4.78442 4.83885 4.89051 4.95442 4.98091 5.04109 5.08076 5.09753 5.17767 5.26207 5.32884 5.34664 5.43721 5.70775 5.82110 5.88810 23.62069 23.82183 23.85587 23.87677 23.89163 23.90976 23.91951 23.93594 23.95152 23.96713 23.98341 24.06204 24.09737 24.18573 35.52323 35.64386 35.70057 35.73063 49.92211 50.00713 50.04640 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 -0.448875 -0.143391 -0.405128 -0.178565 -0.241567 -0.280993 -0.617301 -0.053168 -0.307785 1.022017 -0.150844 0.386357 0.358561 0.062873 -0.540094 -0.673059 -0.614747 -0.460690 -0.229657 0.216942 -0.128641 0.160352 0.149154 0.176911 0.184968 0.155533 0.145162 0.414898 0.179185 0.160393 0.145359 0.141970 0.143620 0.164940 0.165810 0.172876 0.179271 0.173737 0.413613 -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 -0.448875 -0.143391 -0.405128 -0.178565 0.173332 0.132620 -0.617301 0.256338 0.054095 1.022017 0.149852 0.386357 0.358561 0.062873 -0.360909 -0.512666 -0.183798 -0.295750 -0.063848 0.216942 0.397244 -0.00000 5.04059979e-02 9.75222228e-01 1.51401187e-01 3.65347866e+02 -4.20629250e+01 3.19415423e+02 2.94379958e+01 1.45768226e+01 1.84753438e+02 -7.4955 -3.2185 0.0003 0.0006 0.0009 7.0043 13.6383 28.2385 47.8786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4214 28.2258 47.8302 56.5873 67.4187 78.2803 87.1074 94.6908 125.6213 136.9282 163.0752 182.0249 215.2050 248.4370 250.9430 262.4978 274.0953 299.6609 307.8013 326.8386 352.6496 392.2258 412.3022 419.1611 433.7949 531.5346 553.1447 575.4299 592.8483 633.0409 650.6624 699.3309 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4213152 2.305E-9 6.015E-6 0.3171219 0.3371441 -989.0841711 -989.0832269 -989.1553363 12.7873926,-6.5412586,-6.246134,-3.4457263,3.769201,-0.4550747 C01 [X(C14H18N4O3)] 0.0615874 0.9716928 -0.1689426 -1.186364 -0.3129414 -0.061991 -0.5161438 -1.7814097 0.107307 -0.0788539 0.1060237 -0.5478123 -2.332341 -0.9735168 -0.1235044 -0.6720823 -1.1612889 0.0498455 -0.1890867 0.000721 -0.4284037 -0.9941258 0.4363571 -0.1846194 -0.1924217 -1.8462789 0.265651 -0.0414173 0.3971238 -0.5954092 -1.4295817 0.3401116 -0.2628904 0.0741286 -2.0490609 0.3693304 -0.2219076 0.4440749 -0.2640901 -1.7222344 0.1827901 -0.16574 0.1242046 -0.9977174 0.0095259 -0.4558522 0.0464398 -0.6460529 -1.8238903 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-0.0592462 -0.1187524 -0.0229336 0.0101545 0.013097 0.084784 -0.1070765 0.327065 0.0395662 -0.0175539 0.0785611 0.511119 -0.015873 -0.0295618 -0.0243442 0.3740986 376.2424385|35.1506788|309.4502802|20.7698092|-21.1284351|183.824008 -0.000001786 -0.000000870 -0.000008770 0.000003879 -0.000010577 0.000006453 -0.000001773 0.000006598 -0.000002980 0.000002574 0.000023672 0.000003876 0.000003849 0.000003090 0.000004490 0.000002245 0.000006674 -0.000001770 0.000016890 0.000016671 0.000000784 -0.000004458 0.000006015 0.000007447 -0.000002906 -0.000000448 -0.000011674 0.000005017 -0.000004592 -0.000002916 -0.000001309 -0.000006246 -0.000002180 0.000006893 0.000009014 -0.000002084 -0.000013328 -0.000028212 -0.000001654 -0.000004808 -0.000007628 0.000001935 -0.000004823 0.000002402 -0.000000110 -0.000005504 0.000001626 -0.000002462 -0.000003398 -0.000000032 0.000006292 0.000004684 -0.000007383 0.000000313 -0.000001324 0.000013927 -0.000004808 -0.000002478 -0.000013235 0.000005272 0.000002770 0.000013228 -0.000001914 -0.000001249 -0.000004031 -0.000001774 -0.000001806 -0.000003659 -0.000000317 -0.000001381 -0.000001773 0.000002918 -0.000001816 -0.000001821 0.000003582 0.000000023 0.000000988 0.000001923 0.000000234 -0.000001476 0.000002610 0.000000604 -0.000003659 -0.000000954 -0.000003346 -0.000000224 -0.000002611 0.000001012 0.000003375 -0.000002205 0.000001339 -0.000001207 0.000000869 0.000000383 -0.000003235 -0.000000001 -0.000000043 -0.000001240 -0.000000963 -0.000001996 0.000003137 -0.000003543 -0.000000101 0.000003351 -0.000003540 0.000001949 -0.000004397 0.000004960 0.000003042 -0.000004375 0.000003465 0.000002972 -0.000003796 0.000003109 -0.000000732 0.000000349 -0.000001069 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0376518136 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 -0.0363854069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240251 0.000000 6.332432 2.259041 0.000000 2.298078 4.600007 4.171995 0.000000 2.280795 4.311431 5.043685 2.351886 0.000000 4.483629 4.179655 2.704608 2.211826 4.185777 0.000000 4.208441 2.218999 2.335095 2.383424 2.709135 2.414449 0.000000 3.472902 5.692166 6.858645 4.454245 2.497469 6.270317 4.656715 0.000000 2.833461 5.231544 6.329970 3.728393 1.463346 5.639396 4.017387 1.531910 0.000000 2.820283 5.728552 4.811160 1.417067 3.679717 2.243745 3.541687 5.618814 4.958483 0.000000 4.526335 4.892403 6.281226 4.845092 3.067678 6.236389 4.358771 1.531499 2.564737 6.099389 0.000000 4.166453 5.504933 4.080242 2.258751 4.589491 1.388277 3.542076 6.618778 5.986169 1.401915 6.843067 0.000000 3.613035 3.451374 2.776566 1.395451 2.882970 1.352621 1.314706 5.007844 4.333074 2.281636 4.996779 2.256573 0.000000 1.226300 5.021259 5.183416 1.441889 1.336523 3.617576 2.999081 3.249945 2.445034 2.520561 3.979107 3.647852 2.548549 0.000000 2.899058 7.086048 6.191444 2.576856 4.485680 3.564895 4.878775 6.157747 5.542509 1.392016 6.878022 2.424718 3.656345 3.173195 0.000000 5.246616 6.694178 4.992811 3.591315 5.940224 2.520072 4.862332 7.912114 7.309224 2.445668 8.161277 1.387463 3.612658 4.914609 2.852619 0.000000 5.564069 5.978189 7.294911 5.997578 4.476216 7.284811 5.587003 2.547679 3.925501 7.122079 1.529890 7.836183 6.156720 5.188508 7.808596 9.076869 0.000000 4.279552 8.035371 6.813316 3.766699 5.842589 4.108998 5.890603 7.518258 6.936504 2.382200 8.180655 2.743321 4.593339 4.547254 1.397075 2.430483 9.044477 0.000000 5.267664 7.874810 6.318310 4.160939 6.453644 3.717339 5.890340 8.289295 7.702869 2.775010 8.745110 2.372135 4.583186 5.258102 2.444347 1.394384 9.612127 1.399767 0.000000 5.564853 1.349634 1.231909 3.618938 3.997270 2.852188 1.363183 5.742955 5.199539 4.576313 5.165520 4.204477 2.312561 4.360709 5.961707 5.356299 6.274977 6.809658 6.564409 0.000000 7.667045 1.442731 2.654414 5.926686 5.751499 5.142741 3.555188 7.011959 6.621311 6.947409 6.064959 6.523634 4.675046 6.446978 8.330179 7.578518 6.997220 9.172560 8.852791 2.372590 0.000000 3.001295 6.172336 7.026477 4.212727 2.749862 6.092222 4.854656 1.096163 2.153127 5.186558 2.165410 6.253596 4.947007 3.041234 5.568456 7.461952 2.779559 6.882804 7.716543 6.013829 7.517029 0.000000 4.205791 6.588363 7.892097 5.459613 3.414085 7.339498 5.687928 1.096711 2.139025 6.586337 2.162316 7.649060 6.067120 4.167732 7.011963 8.928097 2.785038 8.378056 9.233575 6.747266 7.865493 1.759652 0.000000 3.803973 5.014287 6.413452 4.399676 2.062921 6.110290 4.203984 2.168755 1.092794 5.707018 2.800159 6.620289 4.770152 3.269476 6.396269 7.974316 4.225560 7.778144 8.468516 5.222515 6.323599 3.063940 2.503603 0.000000 2.564694 6.174310 7.110676 4.018817 2.082889 6.103800 4.779591 2.169225 1.090946 5.059662 3.502367 6.237360 4.876188 2.612624 5.391951 7.483962 4.712488 6.779921 7.697890 6.033965 7.580298 2.497156 2.439122 1.764349 0.000000 4.287547 4.045808 5.260328 4.124631 2.733566 5.276439 3.435416 2.160747 2.798162 5.377496 1.096029 5.970576 4.089790 3.539642 6.292859 7.282325 2.156823 7.537466 7.967734 4.194781 5.244838 2.520452 3.066377 3.118339 3.807905 0.000000 5.197835 4.673522 6.382937 5.393768 3.404526 6.683237 4.547807 2.156472 2.788031 6.737549 1.097296 7.421556 5.397155 4.543813 7.596905 8.779749 2.161973 8.920506 9.443272 5.205330 5.751591 3.065827 2.504061 2.576521 3.767099 1.755826 0.000000 3.154948 3.291788 4.175358 2.458728 1.021356 3.796298 1.870812 3.012988 2.163620 3.874782 3.086061 4.496292 2.444535 2.017572 4.919081 5.882598 4.528487 6.196061 6.601233 3.060056 4.731004 3.396404 3.969764 2.381130 2.980114 2.512312 3.254742 0.000000 2.333803 7.522239 6.906952 2.923835 4.323060 4.402625 5.307148 5.736240 5.142626 2.159514 6.659123 3.409826 4.215811 3.004438 1.077928 3.930530 7.564261 2.162658 3.423105 6.514891 8.846144 5.097651 6.476542 6.054917 4.815723 6.232844 7.398297 4.956898 0.000000 6.242968 6.840313 4.891717 4.409765 6.719703 2.848125 5.261222 8.721240 8.132351 3.425960 8.831124 2.155247 4.132303 5.801562 3.935663 1.083149 9.724851 3.422469 2.172245 5.492100 7.542643 8.316912 9.766304 8.732361 8.387354 7.886703 9.405200 6.530403 5.013588 0.000000 6.404271 5.795659 7.188416 6.522295 5.128134 7.529081 5.764411 3.501649 4.739220 7.662883 2.181718 8.216012 6.462733 5.889847 8.466312 9.443569 1.094470 9.654969 10.094279 6.227095 6.631763 3.787067 3.788851 4.908613 5.624946 2.499227 2.505528 4.979542 8.331383 9.992778 0.000000 6.087686 6.848861 8.286607 6.808171 5.082749 8.244799 6.493504 2.813176 4.243526 7.937294 2.179856 8.748540 7.069780 5.843989 8.530479 9.998379 1.095419 9.800678 10.463516 7.220644 7.858068 3.135532 2.603879 4.449890 4.890413 3.076047 2.527107 5.245836 8.175184 10.692634 1.768581 0.000000 5.320744 6.429669 7.445797 5.841471 4.651194 7.138845 5.758778 2.813455 4.245037 6.807210 2.178123 7.542850 6.117813 5.091310 7.379491 8.698617 1.095390 8.547072 9.139520 6.520084 7.488841 2.598555 3.150034 4.781026 4.916857 2.519381 3.078960 4.811751 7.125085 9.370483 1.768286 1.767995 0.000000 4.790280 9.073070 7.895868 4.688905 6.600601 5.191292 6.903767 8.115978 7.567911 3.364701 8.898133 3.827209 5.622716 5.275902 2.140394 3.405323 9.705173 1.083947 2.150905 7.867713 10.235465 7.412687 8.897060 8.450061 7.284988 8.334330 9.673646 7.058880 2.477318 4.312410 10.377980 10.398180 9.151693 0.000000 6.291328 8.819382 7.131079 5.242883 7.536862 4.639947 6.901753 9.345991 8.777495 3.858701 9.798056 3.360280 5.606641 6.333922 3.417476 2.145648 10.622709 2.153449 1.083852 7.489202 9.724140 8.740818 10.281719 9.548073 8.746421 9.011229 10.511038 7.678078 4.308027 2.501057 11.089300 11.479772 10.109958 2.469719 0.000000 8.073480 2.093214 2.657754 6.209326 6.233763 5.210777 3.922363 7.757876 7.192723 7.125054 6.941096 6.582916 4.912651 6.849092 8.505851 7.543644 7.968374 9.261998 8.849389 2.680439 1.091633 8.257834 8.621135 6.867436 8.077508 6.118307 6.618317 5.225488 9.084304 7.419073 7.663813 8.820621 8.444974 10.331498 9.670585 0.000000 8.151035 2.023510 3.711426 6.618557 6.077948 6.085533 4.241158 7.063858 6.738628 7.746897 6.022201 7.448080 5.466424 6.945482 9.108599 8.562980 6.900451 10.035340 9.802572 3.244449 1.088590 7.691185 7.809539 6.298864 7.730648 5.346507 5.535850 5.072482 9.537722 8.580553 6.461186 7.665514 7.525633 11.081711 10.705897 1.788486 0.000000 8.027963 2.093087 2.659290 6.209383 6.252365 5.216365 3.924357 7.385101 7.164903 7.127255 6.335075 6.588276 4.915279 6.832940 8.510343 7.552516 7.086803 9.269652 8.858689 2.681676 1.091618 7.783202 8.278620 6.986095 8.150706 5.439765 6.144750 5.255085 9.087518 7.430117 6.619781 8.013197 7.479640 10.339914 9.681581 1.786629 1.788206 0.000000 5.464538 3.982706 2.071954 3.175459 4.943315 1.013943 2.719665 6.983634 6.387602 3.233043 6.770813 2.166079 2.067388 4.535803 4.509350 2.924928 7.780186 4.894689 4.270361 2.642243 4.694556 6.872680 8.062456 6.757875 6.937966 5.753591 7.139754 4.396111 5.390956 2.871519 7.895411 8.779398 7.681653 5.975720 5.059607 4.658540 5.716789 4.665946 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400897 0.2285264 0.1488819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315212374 -989.421315212 1 9.853137908325e+02 -5.683805521010e+03 2.021069566658e+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. PT291.500S Thu Mar 17 17:44:07 2022 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15796 -10.15038 -1.11719 -1.08551 -1.05171 -1.02289 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55620 -0.54689 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45608 -0.44917 -0.44553 -0.43643 -0.43310 -0.42033 -0.41859 -0.41158 -0.38542 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00436 0.00071 0.01344 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08561 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11525 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17479 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20248 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26303 0.26633 0.26830 0.26959 0.27383 0.27993 0.28537 0.28805 0.29114 0.29180 0.29505 0.29908 0.30316 0.30715 0.30996 0.31351 0.31685 0.31965 0.32228 0.32613 0.33026 0.33226 0.34105 0.34368 0.35291 0.35505 0.35818 0.35984 0.36339 0.37621 0.38360 0.39993 0.40131 0.40591 0.41542 0.41970 0.42907 0.43146 0.43697 0.44478 0.45031 0.45446 0.45888 0.46464 0.46936 0.48271 0.48847 0.50059 0.50968 0.51523 0.52156 0.52419 0.53156 0.53650 0.53994 0.54084 0.54932 0.56067 0.56545 0.57208 0.57492 0.57739 0.58248 0.59148 0.59754 0.60461 0.60990 0.61245 0.61839 0.63438 0.63661 0.64276 0.64638 0.65578 0.65863 0.66283 0.67053 0.67409 0.68453 0.69252 0.69658 0.70278 0.70727 0.71159 0.71445 0.71595 0.72288 0.72838 0.73192 0.74047 0.74458 0.75157 0.75577 0.75890 0.76882 0.77079 0.77422 0.78268 0.79845 0.80251 0.82105 0.82724 0.83780 0.84463 0.85802 0.86457 0.87022 0.88868 0.89320 0.90234 0.90418 0.92091 0.92390 0.93016 0.93596 0.95232 0.95988 0.97273 0.97889 0.98895 0.99349 1.00242 1.00461 1.01101 1.01756 1.02007 1.02939 1.03785 1.05569 1.06313 1.07321 1.07885 1.08542 1.08922 1.09163 1.10466 1.11830 1.12497 1.12862 1.14325 1.15115 1.15622 1.16237 1.16844 1.17381 1.17974 1.20160 1.21022 1.22707 1.25106 1.26035 1.28239 1.28776 1.29410 1.30592 1.31383 1.33538 1.34815 1.36786 1.37336 1.37929 1.38665 1.40429 1.41828 1.43088 1.44586 1.45282 1.47105 1.47311 1.49681 1.50995 1.51416 1.52590 1.53494 1.54299 1.55137 1.55458 1.55670 1.56276 1.56618 1.57265 1.57534 1.57999 1.59263 1.59382 1.61162 1.61966 1.62856 1.63209 1.64250 1.65629 1.66366 1.67057 1.67681 1.68519 1.68968 1.70406 1.71005 1.71352 1.71684 1.72978 1.73837 1.74509 1.74820 1.75493 1.76363 1.77265 1.78797 1.80307 1.81069 1.82042 1.83763 1.84563 1.86664 1.86912 1.87553 1.88018 1.88830 1.89612 1.90078 1.90129 1.92123 1.92349 1.93320 1.95086 1.95967 1.98378 1.99235 2.01125 2.01942 2.03016 2.04298 2.05890 2.07380 2.09240 2.10349 2.11124 2.11719 2.12668 2.13216 2.15132 2.17601 2.18550 2.19727 2.20560 2.20997 2.22377 2.23308 2.24211 2.27198 2.28029 2.31162 2.32142 2.33222 2.34503 2.36960 2.39575 2.40049 2.40990 2.42245 2.43097 2.44012 2.44921 2.46758 2.47659 2.48848 2.49910 2.51963 2.52866 2.53704 2.53845 2.54308 2.54765 2.55084 2.56849 2.58931 2.59659 2.61396 2.61676 2.62791 2.63776 2.64528 2.66409 2.67339 2.67936 2.70163 2.70546 2.71796 2.72521 2.73129 2.73538 2.74306 2.74807 2.76799 2.77325 2.77999 2.79017 2.80015 2.81053 2.81428 2.81826 2.82778 2.83054 2.84985 2.85767 2.86292 2.87191 2.87964 2.88638 2.89316 2.91204 2.91961 2.93286 2.93512 2.95286 2.95585 2.98799 3.00087 3.00230 3.01213 3.02972 3.04668 3.04927 3.06649 3.07581 3.11843 3.12826 3.20641 3.21633 3.25176 3.26123 3.30958 3.32097 3.34900 3.35154 3.36390 3.40585 3.41670 3.43965 3.46671 3.49000 3.52923 3.54890 3.57134 3.60470 3.63483 3.64410 3.67469 3.71449 3.76052 3.78402 3.79330 3.81749 3.82447 3.83285 3.85390 3.86702 3.87965 3.89554 3.89867 3.92264 3.94589 3.96944 3.97783 4.03624 4.03907 4.06680 4.10221 4.12244 4.12721 4.21789 4.22519 4.35865 4.46702 4.70706 4.78442 4.83885 4.89051 4.95442 4.98091 5.04109 5.08076 5.09753 5.17767 5.26207 5.32884 5.34664 5.43721 5.70775 5.82110 5.88810 23.62069 23.82183 23.85587 23.87677 23.89163 23.90976 23.91951 23.93594 23.95152 23.96713 23.98341 24.06204 24.09737 24.18573 35.52323 35.64386 35.70057 35.73063 49.92211 50.00713 50.04640 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 -0.448875 -0.143390 -0.405127 -0.178564 -0.241567 -0.280993 -0.617301 -0.053168 -0.307785 1.022017 -0.150844 0.386357 0.358561 0.062873 -0.540094 -0.673059 -0.614747 -0.460691 -0.229658 0.216941 -0.128641 0.160352 0.149154 0.176911 0.184968 0.155533 0.145162 0.414898 0.179185 0.160393 0.145359 0.141970 0.143620 0.164940 0.165810 0.172876 0.179271 0.173737 0.413613 -0.00000 0.1281 2.4788 0.3848 2.5117 -100.8655 -127.9910 -126.5383 1.5176 5.8585 0.0698 17.5994 -9.5260 -8.0734 1.5176 5.8585 0.0698 37.9564 70.4142 -10.6820 -41.1672 21.2091 7.4363 -17.1277 11.6522 -5.5645 -2.0813 -5280.9468 -3518.8641 -590.1402 -77.7100 170.5196 -225.3399 -37.0309 8.9654 18.2099 -1306.6506 -1112.8714 -688.2419 52.7160 39.4485 3.8734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=3.490e-09 Dipole=0.0615881,0.9716916,-0.1689426 Quadrupole=12.7873764,-6.5412493,-6.246127,-3.4457232,3.7691978,-0.455074 PG=C01 [X(C14H18N4O3)] 0 -0.6370161151 -2.6797442923 0.6951276418 0 2.5411595768 2.6703333263 0.2297294513 0 0.5011402182 3.4651498436 -0.3269164561 0 -0.8634610358 -0.4211416258 0.3365188162 0 1.1925143148 -1.3519774611 0.998241672 0 -1.4780154377 1.6238740016 -0.2400279925 0 0.8506645513 1.2333251611 0.2642365835 0 2.7398132735 -3.0117250297 -0.045049745 0 2.1331592981 -2.4459386095 1.2428186872 0 -2.2599639068 -0.4518711279 0.0979518076 0 3.5672609159 -1.9933106177 -0.8347657086 0 -2.6307155262 0.8505782524 -0.2647257755 0 -0.4075203959 0.8799673848 0.1208428737 0 -0.0864280042 -1.5840241753 0.6871864488 0 -3.2154968997 -1.4612421379 0.1743335984 0 -3.9400358248 1.1965115224 -0.5664924438 0 4.1657165651 -2.5844624734 -2.1126364195 0 -4.5357428648 -1.1186837341 -0.1280283811 0 -4.8956615355 0.1837138586 -0.4934960718 0 1.2152363028 2.5247355227 0.0242060239 0 3.0799450684 3.9917030378 0.0172087395 0 1.9331700218 -3.4050662411 -0.6744798228 0 3.3711546321 -3.8655395358 0.2291467696 0 2.9188731854 -2.0464430512 1.8887723603 0 1.6132642251 -3.2295243443 1.7958707222 0 2.9397449565 -1.1324665928 -1.0925442538 0 4.3710260122 -1.6091226188 -0.1941249443 0 1.5387295124 -0.4010334493 0.8603702255 0 -2.9486425724 -2.4673345635 0.4545046434 0 -4.1987818546 2.2111211628 -0.8436748852 0 4.7534556737 -1.8405441154 -2.659456924 0 4.8247203596 -3.4298530154 -1.8868663536 0 3.3797753465 -2.9470377572 -2.7839897466 0 -5.297893837 -1.8877309021 -0.0767017043 0 -5.9306030563 0.4107879024 -0.7216826294 0 2.6152087911 4.7097150845 0.6955453969 0 4.143814421 3.9056824981 0.2312420581 0 2.9275767601 4.3067568847 -1.0167904131 0 -1.3823685451 2.6108541477 -0.451692197 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 CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0376518136 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 -0.0363854069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240251 0.000000 6.332432 2.259041 0.000000 2.298078 4.600007 4.171995 0.000000 2.280795 4.311431 5.043685 2.351886 0.000000 4.483629 4.179655 2.704608 2.211826 4.185777 0.000000 4.208441 2.218999 2.335095 2.383424 2.709135 2.414449 0.000000 3.472902 5.692166 6.858645 4.454245 2.497469 6.270317 4.656715 0.000000 2.833461 5.231544 6.329970 3.728393 1.463346 5.639396 4.017387 1.531910 0.000000 2.820283 5.728552 4.811160 1.417067 3.679717 2.243745 3.541687 5.618814 4.958483 0.000000 4.526335 4.892403 6.281226 4.845092 3.067678 6.236389 4.358771 1.531499 2.564737 6.099389 0.000000 4.166453 5.504933 4.080242 2.258751 4.589491 1.388277 3.542076 6.618778 5.986169 1.401915 6.843067 0.000000 3.613035 3.451374 2.776566 1.395451 2.882970 1.352621 1.314706 5.007844 4.333074 2.281636 4.996779 2.256573 0.000000 1.226300 5.021259 5.183416 1.441889 1.336523 3.617576 2.999081 3.249945 2.445034 2.520561 3.979107 3.647852 2.548549 0.000000 2.899058 7.086048 6.191444 2.576856 4.485680 3.564895 4.878775 6.157747 5.542509 1.392016 6.878022 2.424718 3.656345 3.173195 0.000000 5.246616 6.694178 4.992811 3.591315 5.940224 2.520072 4.862332 7.912114 7.309224 2.445668 8.161277 1.387463 3.612658 4.914609 2.852619 0.000000 5.564069 5.978189 7.294911 5.997578 4.476216 7.284811 5.587003 2.547679 3.925501 7.122079 1.529890 7.836183 6.156720 5.188508 7.808596 9.076869 0.000000 4.279552 8.035371 6.813316 3.766699 5.842589 4.108998 5.890603 7.518258 6.936504 2.382200 8.180655 2.743321 4.593339 4.547254 1.397075 2.430483 9.044477 0.000000 5.267664 7.874810 6.318310 4.160939 6.453644 3.717339 5.890340 8.289295 7.702869 2.775010 8.745110 2.372135 4.583186 5.258102 2.444347 1.394384 9.612127 1.399767 0.000000 5.564853 1.349634 1.231909 3.618938 3.997270 2.852188 1.363183 5.742955 5.199539 4.576313 5.165520 4.204477 2.312561 4.360709 5.961707 5.356299 6.274977 6.809658 6.564409 0.000000 7.667045 1.442731 2.654414 5.926686 5.751499 5.142741 3.555188 7.011959 6.621311 6.947409 6.064959 6.523634 4.675046 6.446978 8.330179 7.578518 6.997220 9.172560 8.852791 2.372590 0.000000 3.001295 6.172336 7.026477 4.212727 2.749862 6.092222 4.854656 1.096163 2.153127 5.186558 2.165410 6.253596 4.947007 3.041234 5.568456 7.461952 2.779559 6.882804 7.716543 6.013829 7.517029 0.000000 4.205791 6.588363 7.892097 5.459613 3.414085 7.339498 5.687928 1.096711 2.139025 6.586337 2.162316 7.649060 6.067120 4.167732 7.011963 8.928097 2.785038 8.378056 9.233575 6.747266 7.865493 1.759652 0.000000 3.803973 5.014287 6.413452 4.399676 2.062921 6.110290 4.203984 2.168755 1.092794 5.707018 2.800159 6.620289 4.770152 3.269476 6.396269 7.974316 4.225560 7.778144 8.468516 5.222515 6.323599 3.063940 2.503603 0.000000 2.564694 6.174310 7.110676 4.018817 2.082889 6.103800 4.779591 2.169225 1.090946 5.059662 3.502367 6.237360 4.876188 2.612624 5.391951 7.483962 4.712488 6.779921 7.697890 6.033965 7.580298 2.497156 2.439122 1.764349 0.000000 4.287547 4.045808 5.260328 4.124631 2.733566 5.276439 3.435416 2.160747 2.798162 5.377496 1.096029 5.970576 4.089790 3.539642 6.292859 7.282325 2.156823 7.537466 7.967734 4.194781 5.244838 2.520452 3.066377 3.118339 3.807905 0.000000 5.197835 4.673522 6.382937 5.393768 3.404526 6.683237 4.547807 2.156472 2.788031 6.737549 1.097296 7.421556 5.397155 4.543813 7.596905 8.779749 2.161973 8.920506 9.443272 5.205330 5.751591 3.065827 2.504061 2.576521 3.767099 1.755826 0.000000 3.154948 3.291788 4.175358 2.458728 1.021356 3.796298 1.870812 3.012988 2.163620 3.874782 3.086061 4.496292 2.444535 2.017572 4.919081 5.882598 4.528487 6.196061 6.601233 3.060056 4.731004 3.396404 3.969764 2.381130 2.980114 2.512312 3.254742 0.000000 2.333803 7.522239 6.906952 2.923835 4.323060 4.402625 5.307148 5.736240 5.142626 2.159514 6.659123 3.409826 4.215811 3.004438 1.077928 3.930530 7.564261 2.162658 3.423105 6.514891 8.846144 5.097651 6.476542 6.054917 4.815723 6.232844 7.398297 4.956898 0.000000 6.242968 6.840313 4.891717 4.409765 6.719703 2.848125 5.261222 8.721240 8.132351 3.425960 8.831124 2.155247 4.132303 5.801562 3.935663 1.083149 9.724851 3.422469 2.172245 5.492100 7.542643 8.316912 9.766304 8.732361 8.387354 7.886703 9.405200 6.530403 5.013588 0.000000 6.404271 5.795659 7.188416 6.522295 5.128134 7.529081 5.764411 3.501649 4.739220 7.662883 2.181718 8.216012 6.462733 5.889847 8.466312 9.443569 1.094470 9.654969 10.094279 6.227095 6.631763 3.787067 3.788851 4.908613 5.624946 2.499227 2.505528 4.979542 8.331383 9.992778 0.000000 6.087686 6.848861 8.286607 6.808171 5.082749 8.244799 6.493504 2.813176 4.243526 7.937294 2.179856 8.748540 7.069780 5.843989 8.530479 9.998379 1.095419 9.800678 10.463516 7.220644 7.858068 3.135532 2.603879 4.449890 4.890413 3.076047 2.527107 5.245836 8.175184 10.692634 1.768581 0.000000 5.320744 6.429669 7.445797 5.841471 4.651194 7.138845 5.758778 2.813455 4.245037 6.807210 2.178123 7.542850 6.117813 5.091310 7.379491 8.698617 1.095390 8.547072 9.139520 6.520084 7.488841 2.598555 3.150034 4.781026 4.916857 2.519381 3.078960 4.811751 7.125085 9.370483 1.768286 1.767995 0.000000 4.790280 9.073070 7.895868 4.688905 6.600601 5.191292 6.903767 8.115978 7.567911 3.364701 8.898133 3.827209 5.622716 5.275902 2.140394 3.405323 9.705173 1.083947 2.150905 7.867713 10.235465 7.412687 8.897060 8.450061 7.284988 8.334330 9.673646 7.058880 2.477318 4.312410 10.377980 10.398180 9.151693 0.000000 6.291328 8.819382 7.131079 5.242883 7.536862 4.639947 6.901753 9.345991 8.777495 3.858701 9.798056 3.360280 5.606641 6.333922 3.417476 2.145648 10.622709 2.153449 1.083852 7.489202 9.724140 8.740818 10.281719 9.548073 8.746421 9.011229 10.511038 7.678078 4.308027 2.501057 11.089300 11.479772 10.109958 2.469719 0.000000 8.073480 2.093214 2.657754 6.209326 6.233763 5.210777 3.922363 7.757876 7.192723 7.125054 6.941096 6.582916 4.912651 6.849092 8.505851 7.543644 7.968374 9.261998 8.849389 2.680439 1.091633 8.257834 8.621135 6.867436 8.077508 6.118307 6.618317 5.225488 9.084304 7.419073 7.663813 8.820621 8.444974 10.331498 9.670585 0.000000 8.151035 2.023510 3.711426 6.618557 6.077948 6.085533 4.241158 7.063858 6.738628 7.746897 6.022201 7.448080 5.466424 6.945482 9.108599 8.562980 6.900451 10.035340 9.802572 3.244449 1.088590 7.691185 7.809539 6.298864 7.730648 5.346507 5.535850 5.072482 9.537722 8.580553 6.461186 7.665514 7.525633 11.081711 10.705897 1.788486 0.000000 8.027963 2.093087 2.659290 6.209383 6.252365 5.216365 3.924357 7.385101 7.164903 7.127255 6.335075 6.588276 4.915279 6.832940 8.510343 7.552516 7.086803 9.269652 8.858689 2.681676 1.091618 7.783202 8.278620 6.986095 8.150706 5.439765 6.144750 5.255085 9.087518 7.430117 6.619781 8.013197 7.479640 10.339914 9.681581 1.786629 1.788206 0.000000 5.464538 3.982706 2.071954 3.175459 4.943315 1.013943 2.719665 6.983634 6.387602 3.233043 6.770813 2.166079 2.067388 4.535803 4.509350 2.924928 7.780186 4.894689 4.270361 2.642243 4.694556 6.872680 8.062456 6.757875 6.937966 5.753591 7.139754 4.396111 5.390956 2.871519 7.895411 8.779398 7.681653 5.975720 5.059607 4.658540 5.716789 4.665946 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400897 0.2285264 0.1488819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315212376 -989.421315212 1 9.853137908325e+02 -5.683805521010e+03 2.021069566658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4453 278.91 0.5285 0.000 77 78 0.69116 -989.257952463 2 Singlet-A 4.8732 254.42 0.0175 0.000 76 78 -0.48253 76 79 -0.10186 77 79 0.48696 3 Singlet-A 5.1074 242.75 0.1690 0.000 74 78 -0.28734 75 78 0.18775 76 78 0.41431 76 80 0.15009 77 79 0.37526 77 80 0.17942 4 Singlet-A 5.1741 239.62 0.0545 0.000 74 78 0.59551 74 80 0.11460 76 78 0.22942 77 79 0.18706 77 80 0.11776 5 Singlet-A 5.4885 225.90 0.0299 0.000 74 78 0.17345 75 78 0.64759 77 80 -0.16335 6 Singlet-A 5.5481 223.47 0.3187 0.000 76 79 -0.44837 77 79 -0.20789 77 80 0.46901 7 Singlet-A 5.5990 221.44 0.0042 0.000 77 81 0.68263 8 Singlet-A 5.8373 212.40 0.0021 0.000 73 78 0.60379 73 79 0.23886 73 88 -0.11011 75 79 0.14067 76 79 0.12931 9 Singlet-A 5.9654 207.84 0.3512 0.000 72 78 -0.16502 73 78 -0.18561 75 78 0.12808 75 79 0.12160 76 78 -0.12266 76 79 0.45671 77 80 0.39249 10 Singlet-A 6.0356 205.42 0.0091 0.000 77 82 0.67592 77 84 -0.11181 77 85 -0.10491 PT12949.500S Thu Mar 17 18:11:11 2022 -19.16991 -19.11444 -19.10679 -14.39785 -14.38061 -14.33883 -14.31436 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18835 -10.18617 -10.18224 -10.17998 -10.16023 -10.15796 -10.15038 -1.11719 -1.08551 -1.05171 -1.02289 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73657 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55620 -0.54689 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45608 -0.44917 -0.44553 -0.43643 -0.43310 -0.42033 -0.41859 -0.41158 -0.38542 -0.38060 -0.37232 -0.36995 -0.36693 -0.36217 -0.34741 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25335 -0.23206 -0.04667 -0.02255 -0.00436 0.00071 0.01344 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04567 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08561 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11525 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14659 0.14869 0.15482 0.15704 0.16021 0.16360 0.16551 0.16825 0.17305 0.17479 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20248 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26303 0.26633 0.26830 0.26959 0.27383 0.27993 0.28537 0.28805 0.29114 0.29180 0.29505 0.29908 0.30316 0.30715 0.30996 0.31351 0.31685 0.31965 0.32228 0.32613 0.33026 0.33226 0.34105 0.34368 0.35291 0.35505 0.35818 0.35984 0.36339 0.37621 0.38360 0.39993 0.40131 0.40591 0.41542 0.41970 0.42907 0.43146 0.43697 0.44478 0.45031 0.45446 0.45888 0.46464 0.46936 0.48271 0.48847 0.50059 0.50968 0.51523 0.52156 0.52419 0.53156 0.53650 0.53994 0.54084 0.54932 0.56067 0.56545 0.57208 0.57492 0.57739 0.58248 0.59148 0.59754 0.60461 0.60990 0.61245 0.61839 0.63438 0.63661 0.64276 0.64638 0.65578 0.65863 0.66283 0.67053 0.67409 0.68453 0.69252 0.69658 0.70278 0.70727 0.71159 0.71445 0.71595 0.72288 0.72838 0.73192 0.74047 0.74458 0.75157 0.75577 0.75890 0.76882 0.77079 0.77422 0.78268 0.79845 0.80251 0.82105 0.82724 0.83780 0.84463 0.85802 0.86457 0.87022 0.88868 0.89320 0.90234 0.90418 0.92091 0.92390 0.93016 0.93596 0.95232 0.95988 0.97273 0.97889 0.98895 0.99349 1.00242 1.00461 1.01101 1.01756 1.02007 1.02939 1.03785 1.05569 1.06313 1.07321 1.07885 1.08542 1.08922 1.09163 1.10466 1.11830 1.12497 1.12862 1.14325 1.15115 1.15622 1.16237 1.16844 1.17381 1.17974 1.20160 1.21022 1.22707 1.25106 1.26035 1.28239 1.28776 1.29410 1.30592 1.31383 1.33538 1.34815 1.36786 1.37336 1.37929 1.38665 1.40429 1.41828 1.43088 1.44586 1.45282 1.47105 1.47311 1.49681 1.50995 1.51416 1.52590 1.53494 1.54299 1.55137 1.55458 1.55670 1.56276 1.56618 1.57265 1.57534 1.57999 1.59263 1.59382 1.61162 1.61966 1.62856 1.63209 1.64250 1.65629 1.66366 1.67057 1.67681 1.68519 1.68968 1.70406 1.71005 1.71352 1.71684 1.72978 1.73837 1.74509 1.74820 1.75493 1.76363 1.77265 1.78797 1.80307 1.81069 1.82042 1.83763 1.84563 1.86664 1.86912 1.87553 1.88018 1.88830 1.89612 1.90078 1.90129 1.92123 1.92349 1.93320 1.95086 1.95967 1.98378 1.99235 2.01125 2.01942 2.03016 2.04298 2.05890 2.07380 2.09240 2.10349 2.11124 2.11719 2.12668 2.13216 2.15132 2.17601 2.18550 2.19727 2.20560 2.20997 2.22377 2.23308 2.24211 2.27198 2.28029 2.31162 2.32142 2.33222 2.34503 2.36960 2.39575 2.40049 2.40990 2.42245 2.43097 2.44012 2.44921 2.46758 2.47659 2.48848 2.49910 2.51963 2.52866 2.53704 2.53845 2.54308 2.54765 2.55084 2.56849 2.58931 2.59659 2.61396 2.61676 2.62791 2.63776 2.64528 2.66409 2.67339 2.67936 2.70163 2.70546 2.71796 2.72521 2.73129 2.73538 2.74306 2.74807 2.76799 2.77325 2.77999 2.79017 2.80015 2.81053 2.81428 2.81826 2.82778 2.83054 2.84985 2.85767 2.86292 2.87191 2.87964 2.88638 2.89316 2.91204 2.91961 2.93286 2.93512 2.95286 2.95585 2.98799 3.00087 3.00230 3.01213 3.02972 3.04668 3.04927 3.06649 3.07581 3.11843 3.12826 3.20641 3.21633 3.25176 3.26123 3.30958 3.32097 3.34900 3.35154 3.36390 3.40585 3.41670 3.43965 3.46671 3.49000 3.52923 3.54890 3.57134 3.60470 3.63483 3.64410 3.67469 3.71449 3.76052 3.78402 3.79330 3.81749 3.82447 3.83285 3.85390 3.86702 3.87965 3.89554 3.89867 3.92264 3.94589 3.96944 3.97783 4.03624 4.03907 4.06680 4.10221 4.12244 4.12721 4.21789 4.22519 4.35865 4.46702 4.70706 4.78442 4.83885 4.89051 4.95442 4.98091 5.04109 5.08076 5.09753 5.17767 5.26207 5.32884 5.34664 5.43721 5.70775 5.82110 5.88810 23.62069 23.82183 23.85587 23.87677 23.89163 23.90976 23.91951 23.93594 23.95152 23.96713 23.98341 24.06204 24.09737 24.18573 35.52323 35.64386 35.70057 35.73063 49.92211 50.00713 50.04640 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 -0.448875 -0.143390 -0.405127 -0.178564 -0.241567 -0.280993 -0.617301 -0.053168 -0.307785 1.022017 -0.150844 0.386357 0.358561 0.062873 -0.540094 -0.673059 -0.614747 -0.460691 -0.229658 0.216941 -0.128641 0.160352 0.149154 0.176911 0.184968 0.155533 0.145162 0.414898 0.179185 0.160393 0.145359 0.141970 0.143620 0.164940 0.165810 0.172876 0.179271 0.173737 0.413613 -0.00000 0.1281 2.4788 0.3848 2.5117 -100.8655 -127.9910 -126.5383 1.5176 5.8585 0.0698 17.5994 -9.5260 -8.0734 1.5176 5.8585 0.0698 37.9564 70.4142 -10.6820 -41.1672 21.2091 7.4363 -17.1277 11.6522 -5.5645 -2.0813 -5280.9468 -3518.8641 -590.1402 -77.7100 170.5196 -225.3399 -37.0309 8.9654 18.2099 -1306.6506 -1112.8714 -688.2419 52.7160 39.4485 3.8734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=3.618e-09 PG=C01 [X(C14H18N4O3)] 0 -0.6370161151 -2.6797442923 0.6951276418 0 2.5411595768 2.6703333263 0.2297294513 0 0.5011402182 3.4651498436 -0.3269164561 0 -0.8634610358 -0.4211416258 0.3365188162 0 1.1925143148 -1.3519774611 0.998241672 0 -1.4780154377 1.6238740016 -0.2400279925 0 0.8506645513 1.2333251611 0.2642365835 0 2.7398132735 -3.0117250297 -0.045049745 0 2.1331592981 -2.4459386095 1.2428186872 0 -2.2599639068 -0.4518711279 0.0979518076 0 3.5672609159 -1.9933106177 -0.8347657086 0 -2.6307155262 0.8505782524 -0.2647257755 0 -0.4075203959 0.8799673848 0.1208428737 0 -0.0864280042 -1.5840241753 0.6871864488 0 -3.2154968997 -1.4612421379 0.1743335984 0 -3.9400358248 1.1965115224 -0.5664924438 0 4.1657165651 -2.5844624734 -2.1126364195 0 -4.5357428648 -1.1186837341 -0.1280283811 0 -4.8956615355 0.1837138586 -0.4934960718 0 1.2152363028 2.5247355227 0.0242060239 0 3.0799450684 3.9917030378 0.0172087395 0 1.9331700218 -3.4050662411 -0.6744798228 0 3.3711546321 -3.8655395358 0.2291467696 0 2.9188731854 -2.0464430512 1.8887723603 0 1.6132642251 -3.2295243443 1.7958707222 0 2.9397449565 -1.1324665928 -1.0925442538 0 4.3710260122 -1.6091226188 -0.1941249443 0 1.5387295124 -0.4010334493 0.8603702255 0 -2.9486425724 -2.4673345635 0.4545046434 0 -4.1987818546 2.2111211628 -0.8436748852 0 4.7534556737 -1.8405441154 -2.659456924 0 4.8247203596 -3.4298530154 -1.8868663536 0 3.3797753465 -2.9470377572 -2.7839897466 0 -5.297893837 -1.8877309021 -0.0767017043 0 -5.9306030563 0.4107879024 -0.7216826294 0 2.6152087911 4.7097150845 0.6955453969 0 4.143814421 3.9056824981 0.2312420581 0 2.9275767601 4.3067568847 -1.0167904131 0 -1.3823685451 2.6108541477 -0.451692197 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 CONF59 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1688.0376518136 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 -0.0363854069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240251 0.000000 6.332432 2.259041 0.000000 2.298078 4.600007 4.171995 0.000000 2.280795 4.311431 5.043685 2.351886 0.000000 4.483629 4.179655 2.704608 2.211826 4.185777 0.000000 4.208441 2.218999 2.335095 2.383424 2.709135 2.414449 0.000000 3.472902 5.692166 6.858645 4.454245 2.497469 6.270317 4.656715 0.000000 2.833461 5.231544 6.329970 3.728393 1.463346 5.639396 4.017387 1.531910 0.000000 2.820283 5.728552 4.811160 1.417067 3.679717 2.243745 3.541687 5.618814 4.958483 0.000000 4.526335 4.892403 6.281226 4.845092 3.067678 6.236389 4.358771 1.531499 2.564737 6.099389 0.000000 4.166453 5.504933 4.080242 2.258751 4.589491 1.388277 3.542076 6.618778 5.986169 1.401915 6.843067 0.000000 3.613035 3.451374 2.776566 1.395451 2.882970 1.352621 1.314706 5.007844 4.333074 2.281636 4.996779 2.256573 0.000000 1.226300 5.021259 5.183416 1.441889 1.336523 3.617576 2.999081 3.249945 2.445034 2.520561 3.979107 3.647852 2.548549 0.000000 2.899058 7.086048 6.191444 2.576856 4.485680 3.564895 4.878775 6.157747 5.542509 1.392016 6.878022 2.424718 3.656345 3.173195 0.000000 5.246616 6.694178 4.992811 3.591315 5.940224 2.520072 4.862332 7.912114 7.309224 2.445668 8.161277 1.387463 3.612658 4.914609 2.852619 0.000000 5.564069 5.978189 7.294911 5.997578 4.476216 7.284811 5.587003 2.547679 3.925501 7.122079 1.529890 7.836183 6.156720 5.188508 7.808596 9.076869 0.000000 4.279552 8.035371 6.813316 3.766699 5.842589 4.108998 5.890603 7.518258 6.936504 2.382200 8.180655 2.743321 4.593339 4.547254 1.397075 2.430483 9.044477 0.000000 5.267664 7.874810 6.318310 4.160939 6.453644 3.717339 5.890340 8.289295 7.702869 2.775010 8.745110 2.372135 4.583186 5.258102 2.444347 1.394384 9.612127 1.399767 0.000000 5.564853 1.349634 1.231909 3.618938 3.997270 2.852188 1.363183 5.742955 5.199539 4.576313 5.165520 4.204477 2.312561 4.360709 5.961707 5.356299 6.274977 6.809658 6.564409 0.000000 7.667045 1.442731 2.654414 5.926686 5.751499 5.142741 3.555188 7.011959 6.621311 6.947409 6.064959 6.523634 4.675046 6.446978 8.330179 7.578518 6.997220 9.172560 8.852791 2.372590 0.000000 3.001295 6.172336 7.026477 4.212727 2.749862 6.092222 4.854656 1.096163 2.153127 5.186558 2.165410 6.253596 4.947007 3.041234 5.568456 7.461952 2.779559 6.882804 7.716543 6.013829 7.517029 0.000000 4.205791 6.588363 7.892097 5.459613 3.414085 7.339498 5.687928 1.096711 2.139025 6.586337 2.162316 7.649060 6.067120 4.167732 7.011963 8.928097 2.785038 8.378056 9.233575 6.747266 7.865493 1.759652 0.000000 3.803973 5.014287 6.413452 4.399676 2.062921 6.110290 4.203984 2.168755 1.092794 5.707018 2.800159 6.620289 4.770152 3.269476 6.396269 7.974316 4.225560 7.778144 8.468516 5.222515 6.323599 3.063940 2.503603 0.000000 2.564694 6.174310 7.110676 4.018817 2.082889 6.103800 4.779591 2.169225 1.090946 5.059662 3.502367 6.237360 4.876188 2.612624 5.391951 7.483962 4.712488 6.779921 7.697890 6.033965 7.580298 2.497156 2.439122 1.764349 0.000000 4.287547 4.045808 5.260328 4.124631 2.733566 5.276439 3.435416 2.160747 2.798162 5.377496 1.096029 5.970576 4.089790 3.539642 6.292859 7.282325 2.156823 7.537466 7.967734 4.194781 5.244838 2.520452 3.066377 3.118339 3.807905 0.000000 5.197835 4.673522 6.382937 5.393768 3.404526 6.683237 4.547807 2.156472 2.788031 6.737549 1.097296 7.421556 5.397155 4.543813 7.596905 8.779749 2.161973 8.920506 9.443272 5.205330 5.751591 3.065827 2.504061 2.576521 3.767099 1.755826 0.000000 3.154948 3.291788 4.175358 2.458728 1.021356 3.796298 1.870812 3.012988 2.163620 3.874782 3.086061 4.496292 2.444535 2.017572 4.919081 5.882598 4.528487 6.196061 6.601233 3.060056 4.731004 3.396404 3.969764 2.381130 2.980114 2.512312 3.254742 0.000000 2.333803 7.522239 6.906952 2.923835 4.323060 4.402625 5.307148 5.736240 5.142626 2.159514 6.659123 3.409826 4.215811 3.004438 1.077928 3.930530 7.564261 2.162658 3.423105 6.514891 8.846144 5.097651 6.476542 6.054917 4.815723 6.232844 7.398297 4.956898 0.000000 6.242968 6.840313 4.891717 4.409765 6.719703 2.848125 5.261222 8.721240 8.132351 3.425960 8.831124 2.155247 4.132303 5.801562 3.935663 1.083149 9.724851 3.422469 2.172245 5.492100 7.542643 8.316912 9.766304 8.732361 8.387354 7.886703 9.405200 6.530403 5.013588 0.000000 6.404271 5.795659 7.188416 6.522295 5.128134 7.529081 5.764411 3.501649 4.739220 7.662883 2.181718 8.216012 6.462733 5.889847 8.466312 9.443569 1.094470 9.654969 10.094279 6.227095 6.631763 3.787067 3.788851 4.908613 5.624946 2.499227 2.505528 4.979542 8.331383 9.992778 0.000000 6.087686 6.848861 8.286607 6.808171 5.082749 8.244799 6.493504 2.813176 4.243526 7.937294 2.179856 8.748540 7.069780 5.843989 8.530479 9.998379 1.095419 9.800678 10.463516 7.220644 7.858068 3.135532 2.603879 4.449890 4.890413 3.076047 2.527107 5.245836 8.175184 10.692634 1.768581 0.000000 5.320744 6.429669 7.445797 5.841471 4.651194 7.138845 5.758778 2.813455 4.245037 6.807210 2.178123 7.542850 6.117813 5.091310 7.379491 8.698617 1.095390 8.547072 9.139520 6.520084 7.488841 2.598555 3.150034 4.781026 4.916857 2.519381 3.078960 4.811751 7.125085 9.370483 1.768286 1.767995 0.000000 4.790280 9.073070 7.895868 4.688905 6.600601 5.191292 6.903767 8.115978 7.567911 3.364701 8.898133 3.827209 5.622716 5.275902 2.140394 3.405323 9.705173 1.083947 2.150905 7.867713 10.235465 7.412687 8.897060 8.450061 7.284988 8.334330 9.673646 7.058880 2.477318 4.312410 10.377980 10.398180 9.151693 0.000000 6.291328 8.819382 7.131079 5.242883 7.536862 4.639947 6.901753 9.345991 8.777495 3.858701 9.798056 3.360280 5.606641 6.333922 3.417476 2.145648 10.622709 2.153449 1.083852 7.489202 9.724140 8.740818 10.281719 9.548073 8.746421 9.011229 10.511038 7.678078 4.308027 2.501057 11.089300 11.479772 10.109958 2.469719 0.000000 8.073480 2.093214 2.657754 6.209326 6.233763 5.210777 3.922363 7.757876 7.192723 7.125054 6.941096 6.582916 4.912651 6.849092 8.505851 7.543644 7.968374 9.261998 8.849389 2.680439 1.091633 8.257834 8.621135 6.867436 8.077508 6.118307 6.618317 5.225488 9.084304 7.419073 7.663813 8.820621 8.444974 10.331498 9.670585 0.000000 8.151035 2.023510 3.711426 6.618557 6.077948 6.085533 4.241158 7.063858 6.738628 7.746897 6.022201 7.448080 5.466424 6.945482 9.108599 8.562980 6.900451 10.035340 9.802572 3.244449 1.088590 7.691185 7.809539 6.298864 7.730648 5.346507 5.535850 5.072482 9.537722 8.580553 6.461186 7.665514 7.525633 11.081711 10.705897 1.788486 0.000000 8.027963 2.093087 2.659290 6.209383 6.252365 5.216365 3.924357 7.385101 7.164903 7.127255 6.335075 6.588276 4.915279 6.832940 8.510343 7.552516 7.086803 9.269652 8.858689 2.681676 1.091618 7.783202 8.278620 6.986095 8.150706 5.439765 6.144750 5.255085 9.087518 7.430117 6.619781 8.013197 7.479640 10.339914 9.681581 1.786629 1.788206 0.000000 5.464538 3.982706 2.071954 3.175459 4.943315 1.013943 2.719665 6.983634 6.387602 3.233043 6.770813 2.166079 2.067388 4.535803 4.509350 2.924928 7.780186 4.894689 4.270361 2.642243 4.694556 6.872680 8.062456 6.757875 6.937966 5.753591 7.139754 4.396111 5.390956 2.871519 7.895411 8.779398 7.681653 5.975720 5.059607 4.658540 5.716789 4.665946 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400897 0.2285264 0.1488819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426534248421 -989.489676258727 -0.063142010306 -989.489711246210 -0.000034987483 -989.489982460199 -0.000271213989 -989.490007623558 -0.000025163359 -989.490011934494 -0.000004310936 -989.490012226283 -0.000000291788 -989.490012246807 -0.000000020525 -989.490012250081 -0.000000003274 -989.490012250193 -0.000000000112 -989.490012250282 -0.000000000089 -989.490012250 11 9.850146423693e+02 -5.683890494613e+03 2.021384991687e+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. PT10995.600S Thu Mar 17 18:34:09 2022 -19.16917 -19.11214 -19.10532 -14.39577 -14.37829 -14.33739 -14.31205 -10.32523 -10.31996 -10.31528 -10.23132 -10.23000 -10.21532 -10.19988 -10.18654 -10.18435 -10.18059 -10.17825 -10.15923 -10.15716 -10.14940 -1.11298 -1.08153 -1.04764 -1.01872 -0.94693 -0.92984 -0.92014 -0.85968 -0.79172 -0.76460 -0.76040 -0.73459 -0.72334 -0.69220 -0.65306 -0.64172 -0.62736 -0.60064 -0.59125 -0.56842 -0.55380 -0.54433 -0.54076 -0.52236 -0.50748 -0.48841 -0.48611 -0.47980 -0.46485 -0.45718 -0.45447 -0.44757 -0.44461 -0.43510 -0.43154 -0.41947 -0.41785 -0.41057 -0.38473 -0.37926 -0.37147 -0.36873 -0.36556 -0.36181 -0.34695 -0.33706 -0.33377 -0.32482 -0.32262 -0.31342 -0.30562 -0.29607 -0.28057 -0.27070 -0.25276 -0.23119 -0.04537 -0.02266 -0.00419 -0.00056 0.01205 0.01478 0.02110 0.02439 0.02854 0.02940 0.03809 0.04078 0.04445 0.04784 0.04928 0.05245 0.05710 0.06219 0.06642 0.07038 0.07346 0.07461 0.07791 0.08017 0.08405 0.08576 0.09247 0.09795 0.10130 0.10519 0.11141 0.11253 0.11738 0.11937 0.12702 0.13059 0.13223 0.13508 0.13884 0.13969 0.14376 0.14654 0.15159 0.15450 0.15667 0.16004 0.16300 0.16418 0.16954 0.17179 0.17298 0.17675 0.17891 0.17970 0.18662 0.19050 0.19166 0.19277 0.19718 0.19757 0.20012 0.20394 0.20487 0.20612 0.21043 0.21119 0.21672 0.22092 0.22158 0.22502 0.22893 0.23146 0.23350 0.24110 0.24221 0.24496 0.24756 0.25045 0.25147 0.25624 0.25824 0.26180 0.26406 0.26586 0.27145 0.27738 0.27957 0.28091 0.28360 0.28573 0.28741 0.29443 0.29753 0.30106 0.30377 0.30440 0.30669 0.30913 0.31260 0.31471 0.31973 0.32461 0.33172 0.33362 0.33887 0.34230 0.34529 0.34735 0.34771 0.35559 0.35978 0.36089 0.36419 0.37053 0.37336 0.37842 0.38402 0.38879 0.39298 0.39638 0.40010 0.40704 0.41080 0.41271 0.42167 0.42360 0.42500 0.42622 0.42935 0.43458 0.43952 0.44392 0.44693 0.44982 0.45265 0.45558 0.46546 0.46791 0.47130 0.47741 0.47994 0.48562 0.49678 0.50281 0.50582 0.51060 0.51392 0.51690 0.52100 0.52607 0.52732 0.52892 0.53520 0.53964 0.54080 0.54963 0.55051 0.56009 0.56594 0.57045 0.57245 0.57509 0.57812 0.58386 0.58727 0.59142 0.59343 0.59713 0.60024 0.60399 0.60806 0.61534 0.61908 0.62156 0.62352 0.62549 0.63019 0.63332 0.63567 0.64027 0.64255 0.64604 0.65212 0.65545 0.66163 0.66608 0.66799 0.67336 0.67919 0.68195 0.68659 0.69268 0.69398 0.70149 0.70476 0.70619 0.71347 0.71484 0.71963 0.72325 0.72953 0.73180 0.73544 0.73809 0.74323 0.74745 0.74992 0.75599 0.75800 0.76659 0.77051 0.77385 0.78326 0.79181 0.79459 0.79827 0.80796 0.81305 0.81686 0.82102 0.82614 0.83466 0.83857 0.84757 0.85508 0.85752 0.85809 0.86387 0.87160 0.87498 0.88108 0.88542 0.88827 0.90140 0.90528 0.91092 0.91884 0.92345 0.92762 0.93543 0.94641 0.95505 0.96159 0.96953 0.97297 0.97907 0.98609 0.99230 0.99522 1.00261 1.00673 1.00895 1.01491 1.02565 1.02706 1.03243 1.03713 1.04398 1.04629 1.04956 1.05789 1.06534 1.07330 1.07640 1.08089 1.08484 1.09034 1.09879 1.10524 1.10706 1.11121 1.11172 1.11736 1.12176 1.12998 1.13636 1.13670 1.14709 1.15074 1.15443 1.15892 1.16089 1.16756 1.17448 1.17745 1.18186 1.18600 1.18724 1.19913 1.20488 1.20790 1.21308 1.21924 1.22054 1.22924 1.23139 1.23153 1.23453 1.23963 1.24473 1.24896 1.25725 1.26449 1.26584 1.27589 1.27703 1.27950 1.28373 1.28584 1.29446 1.29955 1.30175 1.30993 1.31440 1.32496 1.32995 1.33566 1.33942 1.34653 1.34995 1.35544 1.35907 1.36008 1.36752 1.37659 1.37718 1.38132 1.38417 1.38922 1.39561 1.39953 1.40553 1.40879 1.41588 1.42440 1.43203 1.43622 1.44065 1.44394 1.45022 1.45419 1.46770 1.46980 1.47499 1.47967 1.48473 1.49037 1.49667 1.49859 1.50021 1.51099 1.51604 1.52656 1.52890 1.53294 1.53934 1.55006 1.55981 1.56993 1.57206 1.57952 1.59369 1.59758 1.60079 1.61678 1.62080 1.63579 1.64102 1.65495 1.65985 1.67493 1.68029 1.68290 1.69745 1.70330 1.71895 1.72339 1.72853 1.75034 1.76125 1.76950 1.77766 1.78234 1.79264 1.79716 1.80226 1.81917 1.82718 1.83667 1.84930 1.86611 1.87482 1.88160 1.88371 1.90003 1.90872 1.91255 1.91743 1.93926 1.93963 1.95417 1.95697 1.96042 1.96401 1.97972 1.98431 1.98624 1.99408 2.00000 2.01467 2.01762 2.02020 2.02408 2.03520 2.04579 2.05113 2.05739 2.06189 2.07241 2.08923 2.10234 2.10379 2.11507 2.12674 2.13236 2.13280 2.14930 2.16511 2.17770 2.19294 2.19806 2.21202 2.21945 2.23704 2.26233 2.27733 2.28134 2.30809 2.31082 2.32781 2.33731 2.34149 2.35869 2.37322 2.38180 2.39012 2.40179 2.41856 2.42588 2.43456 2.44097 2.46184 2.47326 2.48529 2.50503 2.52783 2.54328 2.54640 2.56455 2.57839 2.59162 2.60044 2.60746 2.61573 2.62676 2.64520 2.68167 2.70567 2.70768 2.71616 2.72337 2.73098 2.74135 2.75514 2.75910 2.77073 2.77776 2.78670 2.79506 2.80574 2.80920 2.82507 2.82938 2.83698 2.84163 2.85397 2.85859 2.86639 2.87312 2.87919 2.88433 2.89689 2.89950 2.90404 2.90630 2.91098 2.91295 2.92650 2.92748 2.93512 2.94495 2.95270 2.96331 2.96974 2.97239 2.97356 2.98674 3.00368 3.01371 3.01785 3.04020 3.05017 3.05215 3.05513 3.06442 3.08087 3.08403 3.09174 3.09497 3.11255 3.13472 3.14247 3.15531 3.15982 3.17301 3.17893 3.18975 3.19747 3.20854 3.20932 3.21994 3.23313 3.23972 3.24443 3.25223 3.25757 3.26011 3.26743 3.27198 3.28478 3.29679 3.30545 3.31085 3.32170 3.33042 3.33762 3.34543 3.34955 3.35467 3.36166 3.37285 3.37789 3.39177 3.39877 3.41221 3.42293 3.44185 3.44312 3.45978 3.46318 3.46873 3.48368 3.50442 3.50835 3.52122 3.53047 3.53459 3.54538 3.56264 3.57160 3.57880 3.58821 3.59203 3.59999 3.61492 3.61775 3.62768 3.63128 3.63260 3.65222 3.65559 3.66299 3.67642 3.68644 3.68702 3.69858 3.70874 3.71462 3.72604 3.73517 3.75752 3.76947 3.78596 3.79211 3.79518 3.80527 3.80938 3.83192 3.83714 3.84955 3.85785 3.86511 3.87207 3.88565 3.89543 3.89949 3.90364 3.90824 3.91633 3.93152 3.95379 3.97324 3.99526 4.00550 4.01821 4.03359 4.04087 4.05013 4.05994 4.09313 4.10358 4.11822 4.12077 4.13282 4.13919 4.15048 4.15587 4.16476 4.17410 4.19664 4.20849 4.22027 4.22161 4.23128 4.24360 4.25163 4.25522 4.27863 4.28462 4.29567 4.29722 4.30009 4.31378 4.31780 4.32392 4.33154 4.33744 4.34386 4.35030 4.36378 4.37962 4.38335 4.38594 4.39372 4.41177 4.41812 4.42082 4.42882 4.43719 4.45018 4.46150 4.46858 4.47314 4.48232 4.48698 4.49421 4.50467 4.51093 4.51793 4.53302 4.54831 4.56042 4.56339 4.57892 4.58391 4.60569 4.60916 4.62146 4.62867 4.63927 4.65525 4.66713 4.67746 4.68973 4.70960 4.71475 4.72253 4.73628 4.75084 4.77085 4.78283 4.79076 4.79773 4.81244 4.82928 4.84344 4.85934 4.87623 4.88594 4.90836 4.96653 4.98044 4.99202 5.00214 5.02968 5.06673 5.08002 5.08263 5.09744 5.11794 5.14280 5.15101 5.15351 5.16511 5.16999 5.20069 5.21762 5.23088 5.27335 5.28942 5.31235 5.33334 5.35339 5.36763 5.38437 5.39096 5.46358 5.46610 5.47931 5.52252 5.54027 5.56697 5.58623 5.59177 5.59595 5.63364 5.65460 5.66277 5.67894 5.68868 5.72270 5.72758 5.73972 5.75838 5.79009 5.79644 5.79974 5.81795 5.83365 5.85134 5.87457 5.89800 5.93957 5.97176 5.98361 5.99542 6.03314 6.08416 6.11884 6.16142 6.26013 6.30131 6.31145 6.31301 6.36450 6.42806 6.49933 6.57056 6.66991 6.71442 6.80950 6.93345 7.01122 7.07653 7.08950 7.10636 7.12329 7.16119 7.18174 7.20379 7.21914 7.22253 7.24743 7.25740 7.26036 7.28628 7.29950 7.31564 7.31899 7.33933 7.35951 7.36271 7.36806 7.38130 7.38810 7.39023 7.40845 7.42607 7.43231 7.47712 7.48631 7.49929 7.50856 7.52996 7.56399 7.57656 7.59808 7.63360 7.64819 7.66133 7.68885 7.71183 7.76865 7.83667 7.85115 7.90661 7.91360 7.93483 7.94482 7.95168 7.96060 7.97369 8.00068 8.02595 8.04701 8.08236 8.11283 8.11599 8.16756 8.19037 8.22794 8.23521 8.23966 8.27614 8.29966 8.35378 8.37968 8.38847 8.43022 8.51973 8.53546 8.56827 8.65661 8.67428 9.37748 10.38169 10.38641 10.42719 10.47067 10.52906 10.59246 10.62751 10.67990 10.74194 10.78320 10.86648 10.96596 11.06525 11.17145 11.19990 11.34498 11.36629 11.52556 11.54440 11.88037 14.37313 14.40883 14.41384 14.46254 14.52074 14.52168 14.53735 14.65779 14.67820 14.79259 14.89204 14.98561 15.07450 15.11559 15.20577 24.11364 24.24455 24.30546 24.38179 24.49195 24.54340 24.93772 25.03440 25.14240 25.18926 25.25672 25.39543 25.42770 25.80479 36.07491 36.19804 36.24787 36.38714 50.21969 50.46462 50.47851 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 -0.840675 -0.530660 -0.768772 -1.048574 -0.719315 -1.000010 -1.113354 -0.059049 0.033780 0.387419 -0.364783 0.200161 1.521040 1.052277 0.023863 0.130677 -0.552819 -0.476847 -0.256423 1.129667 -0.015208 0.165227 0.141843 0.158440 0.154007 0.201521 0.157502 0.373459 0.188556 0.167975 0.145839 0.153034 0.153780 0.153287 0.154178 0.161444 0.157858 0.163329 0.316325 -0.00000 -0.0131 2.3887 0.3219 2.4104 -101.0883 -128.3496 -126.0606 1.6373 5.8596 -0.0051 17.4112 -9.8501 -7.5611 1.6373 5.8596 -0.0051 33.9298 67.2808 -11.1136 -40.1097 22.0561 6.3147 -16.6684 11.6703 -5.6238 -1.9934 -5296.1164 -3529.6888 -588.6107 -75.6102 168.2905 -215.8891 -36.5057 10.1666 18.4796 -1312.1750 -1111.5546 -687.4122 51.9478 39.6306 3.1558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF59 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4900123 RMSD=3.428e-09 Dipole=0.1132711,0.9302649,-0.1451659 Quadrupole=12.6259127,-6.7575909,-5.8683218,-3.5419333,3.7956488,-0.3872849 PG=C01 [X(C14H18N4O3)] 0 -0.6370161151 -2.6797442923 0.6951276418 0 2.5411595768 2.6703333263 0.2297294513 0 0.5011402182 3.4651498436 -0.3269164561 0 -0.8634610358 -0.4211416258 0.3365188162 0 1.1925143148 -1.3519774611 0.998241672 0 -1.4780154377 1.6238740016 -0.2400279925 0 0.8506645513 1.2333251611 0.2642365835 0 2.7398132735 -3.0117250297 -0.045049745 0 2.1331592981 -2.4459386095 1.2428186872 0 -2.2599639068 -0.4518711279 0.0979518076 0 3.5672609159 -1.9933106177 -0.8347657086 0 -2.6307155262 0.8505782524 -0.2647257755 0 -0.4075203959 0.8799673848 0.1208428737 0 -0.0864280042 -1.5840241753 0.6871864488 0 -3.2154968997 -1.4612421379 0.1743335984 0 -3.9400358248 1.1965115224 -0.5664924438 0 4.1657165651 -2.5844624734 -2.1126364195 0 -4.5357428648 -1.1186837341 -0.1280283811 0 -4.8956615355 0.1837138586 -0.4934960718 0 1.2152363028 2.5247355227 0.0242060239 0 3.0799450684 3.9917030378 0.0172087395 0 1.9331700218 -3.4050662411 -0.6744798228 0 3.3711546321 -3.8655395358 0.2291467696 0 2.9188731854 -2.0464430512 1.8887723603 0 1.6132642251 -3.2295243443 1.7958707222 0 2.9397449565 -1.1324665928 -1.0925442538 0 4.3710260122 -1.6091226188 -0.1941249443 0 1.5387295124 -0.4010334493 0.8603702255 0 -2.9486425724 -2.4673345635 0.4545046434 0 -4.1987818546 2.2111211628 -0.8436748852 0 4.7534556737 -1.8405441154 -2.659456924 0 4.8247203596 -3.4298530154 -1.8868663536 0 3.3797753465 -2.9470377572 -2.7839897466 0 -5.297893837 -1.8877309021 -0.0767017043 0 -5.9306030563 0.4107879024 -0.7216826294 0 2.6152087911 4.7097150845 0.6955453969 0 4.143814421 3.9056824981 0.2312420581 0 2.9275767601 4.3067568847 -1.0167904131 0 -1.3823685451 2.6108541477 -0.451692197