Gaussian 16 GINC-GARGANTA PAULAPLA Optimization benomyl CONF23 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4934,-2.5626,.8424;2.4927,2.809,.1804;.4496,3.5214,-.3856;-.7746,-.3566,.3798;1.3033,-1.1899,1.0314;-1.4569,1.6278,-.252;.8659,1.337,.2623;3.2915,-2.3912,.1951;2.2934,-2.2037,1.3308;-2.1561,-.4506,.144;2.6722,-2.8924,-1.1023;-2.5706,.8183,-.2561;-.3693,.9408,.1283;.0312,-1.4686,.7683;-3.0764,-1.4839,.2424;-3.8824,1.1112,-.5744;3.705,-3.0804,-2.2035;-4.3987,-1.1951,-.0754;-4.7999,.0755,-.4782;1.1902,2.6259,-.014;3.0076,4.1129,-.0615;4.053,-3.0983,.5376;3.8148,-1.4462,.0145;2.8219,-1.9042,2.2378;1.7873,-3.1416,1.5543;2.1544,-3.8383,-.9174;1.9099,-2.1878,-1.4463;1.6143,-.2305,.8847;-2.7988,-2.4773,.5509;-4.1753,2.1053,-.8842;4.4697,-3.805,-1.9162;3.2441,-3.4389,-3.1251;4.213,-2.142,-2.4356;-5.1326,-1.9868,-.0058;-5.8382,.2596,-.7191;4.0734,4.0552,.1444;2.8636,4.4215,-1.0977;2.5593,4.856,.5994;-1.4141,2.6076,-.4961; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266892/Gau-10847.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266892/" 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 CONF23 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 1.2155 1.3296 1.4226 1.2201 1.4046 1.3824 1.4272 1.4483 1.3286 1.0192 1.3768 1.3415 1.0107 1.304 1.3575 1.5235 1.5225 1.0942 1.0952 1.0916 1.0889 1.3935 1.3872 1.5214 1.0941 1.0935 1.3814 1.3903 1.0766 1.387 1.0816 1.0919 1.091 1.092 1.392 1.0817 1.0817 1.0871 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.122 108.7035 123.2907 127.9704 123.2743 118.6914 117.4596 110.8243 127.1236 122.0518 119.5941 114.1585 107.5882 109.2554 109.6994 109.7437 106.0645 112.3285 108.097 109.1208 109.6304 110.5799 106.9066 106.2468 133.6643 120.0872 112.4165 109.4513 109.8486 109.6775 108.9794 106.2796 107.0971 130.102 122.8007 107.1281 122.9678 129.904 118.304 126.1551 115.5364 117.3903 122.4539 120.1558 116.9907 121.2021 121.8073 111.5285 111.4225 111.3049 107.4654 107.4844 107.4167 121.9958 118.5894 119.4148 120.7347 119.4979 119.7674 122.5577 109.5773 127.865 105.9015 111.9028 111.8796 108.9267 108.9248 109.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.1273 -179.8754 -179.638 -61.0804 61.8193 0.0667 -179.4333 -177.9251 2.575 -0.1018 179.9004 177.7687 -2.229 3.2925 -175.9862 -174.2944 6.4269 108.5007 -130.4149 -14.4955 -62.5751 58.5093 174.4288 6.1101 -174.6765 177.2884 -3.4981 -0.0578 179.7955 179.7677 -0.379 0.0991 -179.9034 -179.7367 0.2608 179.4662 -0.531 -179.625 0.3721 -63.2948 176.5052 58.8772 174.7169 54.5169 -63.1111 59.9945 -60.2055 -177.8336 -179.3501 -57.2107 59.1202 -58.5286 63.6107 179.9416 57.6252 179.7646 -63.9045 -0.0069 -179.8735 179.575 -0.2915 179.6589 -0.3279 0.2137 -179.7731 59.9479 -179.9621 -60.0859 -62.0632 58.0268 177.903 -178.0278 -57.9378 61.9383 -179.7026 0.3031 0.1306 -179.8636 0.0057 179.9628 179.9928 -0.0501 0.0942 -179.9292 -179.9116 0.0649 -0.1642 179.8594 179.8791 -0.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1699.1945233906 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.18D-07 NBFU= 568 Berny optimization. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00288 0.00365 0.00449 0.00490 0.00662 0.01409 0.01528 0.01837 0.01961 0.02066 0.02156 0.02207 0.02223 0.02225 0.02231 0.02244 0.02278 0.02301 0.02340 0.02421 0.02595 0.02950 0.03090 0.03542 0.03619 0.04391 0.04880 0.04904 0.05383 0.05544 0.05569 0.05581 0.08375 0.08629 0.09583 0.10232 0.10740 0.12194 0.12251 0.12454 0.12899 0.13442 0.15884 0.15970 0.15996 0.16000 0.16000 0.16007 0.16010 0.16018 0.16037 0.16078 0.16361 0.21377 0.21826 0.21984 0.22099 0.22259 0.22700 0.23406 0.24137 0.24683 0.24856 0.24987 0.25040 0.25912 0.28955 0.30053 0.30246 0.30949 0.31680 0.33199 0.34267 0.34374 0.34397 0.34471 0.34587 0.34613 0.34649 0.34709 0.34724 0.34925 0.35153 0.35580 0.35791 0.35801 0.35834 0.36520 0.38014 0.39512 0.41138 0.43563 0.44134 0.45142 0.45807 0.46135 0.46691 0.47233 0.48047 0.48178 0.50053 0.52492 0.54811 0.56112 0.59156 0.61358 0.78579 0.80753 0.96773 0.98190 -7.53988605e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31705 2.55071 2.72658 2.32797 2.67889 2.63731 2.72786 2.76381 2.52468 1.93154 2.62299 2.55603 1.91631 2.48504 2.57598 2.89468 2.89355 2.07266 2.07346 2.06537 2.06101 2.64931 2.63100 2.89139 2.07167 2.07058 2.62207 2.63999 2.03662 2.63475 2.04692 2.07013 2.06820 2.07019 2.64504 2.04834 2.04819 2.05713 2.06288 2.06293 2.03070 1.89181 2.15654 2.23472 2.14481 2.08593 2.04444 1.93441 2.23556 2.11322 2.08452 1.99065 1.87814 1.90185 1.91312 1.91494 1.86040 1.96563 1.87331 1.88886 1.91994 1.93173 1.88149 1.85894 2.32383 2.10040 1.96418 1.90493 1.91133 1.91593 1.90830 1.85603 1.86854 2.27556 2.13908 1.87108 2.15004 2.26207 2.06797 2.19925 2.01592 2.04824 2.11869 2.11626 2.04242 2.11116 2.12960 1.94058 1.94365 1.93907 1.87978 1.87820 1.87964 2.12698 2.07132 2.08488 2.10925 2.08451 2.08943 2.12959 1.91555 2.23804 1.83745 1.93019 1.93023 1.92380 1.92384 1.91716 -0.00082 3.14139 -3.13940 -1.06170 1.06602 -0.00006 -3.13474 -3.12682 0.02168 -0.00056 -3.14034 3.12534 -0.01443 0.04779 -3.08343 -3.07593 0.07603 1.77407 -2.39347 -0.36715 -1.22794 0.88771 2.91402 0.07786 -3.07500 3.08298 -0.06988 -0.00104 3.13701 -3.14005 -0.00200 0.00100 3.14061 3.14022 -0.00335 -3.14119 0.00266 -3.13580 0.00646 -1.12981 3.06454 0.98718 3.02709 0.93825 -1.13911 1.01633 -1.07251 3.13331 3.13830 -1.01335 1.01194 -1.03799 1.09354 3.11883 0.99930 3.13084 -1.12706 0.00064 -3.13775 3.13639 -0.00200 3.13584 -0.00641 0.00193 -3.14033 1.04231 3.13880 -1.04910 -1.08299 1.01349 3.10878 -3.11280 -1.01631 1.07897 -3.13712 0.00309 0.00045 3.14067 -0.00045 3.14128 -3.14138 0.00035 0.00106 -3.14152 -3.13914 0.00147 -0.00107 3.14151 3.14037 -0.00023 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00008 -0.00008 0.00001 0.00004 0.00007 0.00010 -0.00000 -0.00002 -0.00006 -0.00009 0.00015 0.00016 0.00022 0.00023 -0.00004 -0.00005 -0.00006 0.00013 0.00012 0.00012 0.00007 0.00006 -0.00010 -0.00011 0.00001 -0.00002 -0.00008 -0.00010 -0.00000 0.00002 0.00007 0.00010 -0.00001 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00008 -0.00008 0.00001 0.00004 0.00007 0.00010 -0.00000 -0.00002 -0.00007 -0.00009 0.00015 0.00016 0.00022 0.00023 -0.00004 -0.00005 -0.00006 0.00013 0.00012 0.00012 0.00007 0.00006 -0.00010 -0.00011 0.00001 -0.00002 -0.00008 -0.00010 -0.00000 0.00002 0.00007 0.00010 -0.00001 -0.00003 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.31706 2.55071 2.72658 2.32797 2.67889 2.63732 2.72785 2.76381 2.52469 1.93154 2.62299 2.55603 1.91631 2.48504 2.57598 2.89468 2.89355 2.07266 2.07346 2.06537 2.06101 2.64931 2.63100 2.89139 2.07167 2.07058 2.62207 2.63999 2.03662 2.63475 2.04692 2.07013 2.06820 2.07019 2.64504 2.04834 2.04819 2.05713 2.06288 2.06293 2.03071 1.89181 2.15655 2.23472 2.14481 2.08592 2.04443 1.93441 2.23556 2.11322 2.08452 1.99066 1.87815 1.90184 1.91311 1.91494 1.86040 1.96563 1.87330 1.88886 1.91994 1.93174 1.88149 1.85894 2.32383 2.10040 1.96418 1.90492 1.91133 1.91592 1.90830 1.85603 1.86854 2.27557 2.13908 1.87108 2.15004 2.26207 2.06797 2.19924 2.01592 2.04824 2.11869 2.11625 2.04242 2.11116 2.12960 1.94058 1.94365 1.93907 1.87978 1.87820 1.87964 2.12698 2.07132 2.08488 2.10925 2.08451 2.08943 2.12960 1.91554 2.23804 1.83745 1.93018 1.93023 1.92380 1.92384 1.91716 -0.00080 3.14141 -3.13947 -1.06178 1.06595 -0.00005 -3.13470 -3.12676 0.02178 -0.00057 -3.14036 3.12527 -0.01452 0.04794 -3.08327 -3.07571 0.07626 1.77403 -2.39352 -0.36721 -1.22781 0.88783 2.91414 0.07793 -3.07494 3.08288 -0.06999 -0.00103 3.13700 -3.14013 -0.00210 0.00099 3.14063 3.14029 -0.00325 -3.14119 0.00263 -3.13586 0.00640 -1.12982 3.06453 0.98716 3.02707 0.93824 -1.13913 1.01632 -1.07252 3.13330 3.13823 -1.01342 1.01188 -1.03805 1.09348 3.11878 0.99924 3.13077 -1.12712 0.00064 -3.13773 3.13636 -0.00201 3.13582 -0.00644 0.00194 -3.14032 1.04228 3.13877 -1.04913 -1.08302 1.01347 3.10876 -3.11283 -1.01634 1.07895 -3.13709 0.00312 0.00045 3.14066 -0.00046 3.14128 -3.14138 0.00036 0.00106 -3.14152 -3.13913 0.00147 -0.00108 3.14151 3.14037 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000969 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.070416e-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 1.2261 1.3498 1.4428 1.2319 1.4176 1.3956 1.4435 1.4625 1.336 1.0221 1.388 1.3526 1.0141 1.315 1.3631 1.5318 1.5312 1.0968 1.0972 1.0929 1.0906 1.402 1.3923 1.5301 1.0963 1.0957 1.3875 1.397 1.0777 1.3942 1.0832 1.0955 1.0944 1.0955 1.3997 1.0839 1.0839 1.0886 1.0916 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3505 108.3928 123.5607 128.0402 122.8884 119.5152 117.1379 110.8334 128.088 121.0785 119.4342 114.0558 107.6096 108.9679 109.6136 109.718 106.5929 112.6222 107.3326 108.224 110.0046 110.6801 107.8014 106.5093 133.1455 120.3441 112.5395 109.1443 109.511 109.7744 109.3377 106.3428 107.0594 130.3802 122.5601 107.2051 123.188 129.6068 118.4858 126.0076 115.5036 117.3557 121.3918 121.2525 117.0223 120.9606 122.0171 111.1873 111.3628 111.1003 107.7033 107.6128 107.6955 121.8669 118.678 119.4551 120.8509 119.4338 119.7154 122.0167 109.753 128.2303 105.2782 110.5916 110.5941 110.2257 110.2277 109.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471 179.9885 -179.8743 -60.8308 61.0786 -0.0034 -179.6073 -179.1538 1.2423 -0.0323 -179.9281 179.0688 -0.827 2.7384 -176.6674 -176.2379 4.3563 101.6467 -137.1356 -21.0363 -70.3557 50.862 166.9613 4.4612 -176.1844 176.6417 -4.0039 -0.0594 179.7377 -179.9118 -0.1147 0.057 179.9439 179.9213 -0.1919 -179.9768 0.1525 -179.6681 0.3703 -64.7331 175.5851 56.561 173.4395 53.7577 -65.2665 58.2316 -61.4502 179.5256 179.8111 -58.0608 57.9799 -59.4727 62.6554 178.6961 57.2557 179.3838 -64.5755 0.0369 -179.7797 179.702 -0.1146 179.6706 -0.3675 0.1107 -179.9274 59.7201 179.84 -60.1088 -62.051 58.0689 178.1201 -178.3504 -58.2305 61.8206 -179.744 0.177 0.0259 179.9469 -0.026 179.9822 -179.9879 0.0203 0.0606 -179.9959 -179.8595 0.084 -0.0615 179.9951 179.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363876123 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 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5.714827 4.655935 4.665692 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 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0.2998757 0.2458616 0.1487444 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 6.35399240e-02 9.83587919e-01 2.22830824e-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 -0.006787020 -0.017590865 0.000898497 0.013400796 -0.003839144 0.003541450 -0.010409883 0.014789180 -0.005786817 0.000013419 -0.003861321 0.001085978 0.004296900 0.002666333 0.002145683 -0.003878688 0.009900085 -0.003343873 0.008096221 -0.001556686 0.002008222 0.002832804 0.000221232 0.000373371 0.003807226 -0.004585676 0.004584200 -0.003773928 -0.003289902 0.000117932 -0.001969614 -0.000555954 -0.001318457 -0.004852502 0.001624456 -0.001394780 0.002326443 0.000767990 0.000363410 0.004247212 0.006398287 0.000350825 0.000249502 -0.005554439 0.001645892 -0.002009660 0.004522647 -0.001548436 0.001511465 -0.000658988 -0.002771320 -0.003425367 -0.003689280 0.000330768 -0.004983225 0.001170474 -0.001292485 -0.003119039 -0.009875808 0.002020144 0.006749281 0.011068811 -0.001680367 0.001082304 -0.001489460 0.000427743 0.000182892 0.001682369 -0.000392859 0.000689707 0.000994683 0.001438463 -0.001720477 -0.000553732 -0.000613395 -0.000814605 -0.001397227 0.000733076 -0.001454101 0.001225401 0.000407905 -0.000299609 0.002411506 -0.001121697 0.002071562 -0.000127390 0.000324014 0.000159779 0.001242143 -0.000232686 0.001589094 -0.001586062 0.001012359 -0.001100122 -0.000835397 -0.002033655 0.001038641 0.002165625 -0.000188147 -0.001089926 -0.001231364 0.000093659 -0.001550321 0.000292272 -0.000322278 0.001532849 -0.001258595 0.000605822 -0.001867614 -0.001308838 -0.001420830 -0.002404485 -0.000607125 0.001163628 0.001632087 0.002309757 -0.000210959 0.017590865 0.003972169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.420904963500 -989.420905408180 -0.000000444680 -989.420905408483 -0.000000000303 -989.420905413753 -0.000000005271 -989.420905413817 -0.000000000064 -989.420905413881 -0.000000000064 -989.420905413870 0.000000000011 -989.420905414 7 9.853105980076e+02 -5.678649950081e+03 2.018527319256e+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) PT44474.300S 2022-03-17T22:52:17.000 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 -0.445286 -0.122573 -0.403795 -0.176901 -0.224640 -0.276182 -0.636053 -0.208420 -0.116166 1.013398 -0.111633 0.375303 0.434525 -0.053915 -0.571729 -0.700608 -0.613659 -0.460811 -0.220890 0.251052 -0.137377 0.154500 0.158620 0.171866 0.179255 0.152156 0.150526 0.416066 0.177184 0.157931 0.142182 0.144418 0.141662 0.161973 0.163067 0.177364 0.171878 0.171895 0.413817 -0.00000 -19.16990 -19.11444 -19.10543 -14.39772 -14.38042 -14.33908 -14.31425 -10.32936 -10.32349 -10.31830 -10.23354 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18206 -10.17973 -10.16128 -10.15700 -10.15003 -1.11714 -1.08487 -1.05118 -1.02282 -0.94962 -0.93310 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73677 -0.72547 -0.69443 -0.65505 -0.64355 -0.62942 -0.59610 -0.59191 -0.58003 -0.55249 -0.54687 -0.54289 -0.52446 -0.50786 -0.48993 -0.48700 -0.48216 -0.46579 -0.45735 -0.45569 -0.45094 -0.44478 -0.43888 -0.43329 -0.41897 -0.41826 -0.41113 -0.38270 -0.38058 -0.37216 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32530 -0.32341 -0.31426 -0.30609 -0.29572 -0.28178 -0.27046 -0.25292 -0.23191 -0.04650 -0.02197 -0.00416 0.00100 0.01399 0.01659 0.02216 0.02568 0.02940 0.03162 0.04001 0.04179 0.04538 0.04801 0.05350 0.05505 0.05727 0.06353 0.06699 0.06927 0.07375 0.07725 0.07883 0.08154 0.08493 0.08837 0.09096 0.09963 0.10343 0.10584 0.11244 0.11529 0.12051 0.12508 0.12808 0.13119 0.13231 0.13691 0.14311 0.14534 0.15015 0.15035 0.15459 0.15605 0.15936 0.16027 0.16385 0.16943 0.17108 0.17698 0.17773 0.17983 0.18129 0.18762 0.18894 0.19201 0.19484 0.19692 0.19971 0.20262 0.20416 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22416 0.22732 0.22971 0.23203 0.23764 0.23893 0.24372 0.24774 0.24833 0.24913 0.25584 0.25908 0.26495 0.26614 0.26912 0.27193 0.27601 0.27855 0.28118 0.28660 0.28816 0.29163 0.29274 0.30059 0.30385 0.30837 0.30973 0.31291 0.31802 0.31932 0.32276 0.32340 0.33218 0.33592 0.34251 0.34746 0.35238 0.35531 0.35645 0.36099 0.36346 0.38168 0.38213 0.38922 0.39591 0.40478 0.41287 0.41914 0.42831 0.43113 0.43837 0.44685 0.44989 0.45425 0.46125 0.46866 0.47209 0.47778 0.48913 0.49310 0.50816 0.51668 0.51917 0.52416 0.52956 0.53516 0.54048 0.54477 0.55197 0.55759 0.56578 0.57200 0.57740 0.58224 0.58259 0.59359 0.60502 0.60688 0.61335 0.61880 0.62205 0.63000 0.63867 0.64328 0.64470 0.64921 0.66000 0.66569 0.67220 0.67698 0.68540 0.69169 0.69352 0.70207 0.70435 0.71154 0.71608 0.71854 0.72261 0.72915 0.73434 0.73892 0.74185 0.74937 0.75321 0.75814 0.76272 0.77251 0.78137 0.78523 0.78797 0.80668 0.81361 0.82290 0.83717 0.84608 0.85378 0.86198 0.87156 0.88102 0.89096 0.90355 0.91192 0.92011 0.92279 0.92639 0.94466 0.95343 0.96356 0.97188 0.98138 0.98691 0.99388 1.00408 1.00905 1.01715 1.02233 1.02670 1.03372 1.03735 1.05080 1.06545 1.07176 1.07623 1.08900 1.09312 1.09736 1.10671 1.11971 1.12543 1.12848 1.14708 1.15316 1.15584 1.16441 1.17498 1.18321 1.19083 1.19946 1.20727 1.23589 1.23800 1.25441 1.27626 1.29210 1.29784 1.31059 1.32270 1.33438 1.34809 1.35458 1.36828 1.38149 1.39168 1.39951 1.41418 1.43352 1.44544 1.45582 1.47071 1.47395 1.49805 1.51568 1.51908 1.52650 1.53277 1.54598 1.55077 1.55285 1.55548 1.56267 1.56471 1.56873 1.57250 1.57866 1.59581 1.60638 1.60905 1.61652 1.62900 1.63326 1.64592 1.65179 1.65499 1.66672 1.68110 1.68914 1.69135 1.69534 1.70233 1.71193 1.72311 1.72944 1.74020 1.74767 1.74987 1.75271 1.75694 1.76491 1.79125 1.80644 1.81742 1.82608 1.83622 1.85122 1.86804 1.87320 1.87696 1.87919 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93808 1.94973 1.96047 1.98388 1.99016 2.00831 2.01519 2.03003 2.04790 2.06100 2.06383 2.08657 2.09889 2.11632 2.11872 2.13641 2.14364 2.14720 2.17541 2.18620 2.19938 2.20792 2.21024 2.21658 2.23274 2.25137 2.27539 2.29666 2.30723 2.31512 2.33259 2.34372 2.35944 2.39145 2.39618 2.41660 2.42494 2.43333 2.44003 2.44207 2.46638 2.47948 2.48793 2.49695 2.52091 2.52332 2.53461 2.54267 2.54516 2.55127 2.55414 2.57094 2.58844 2.59662 2.61116 2.62336 2.62995 2.64105 2.65380 2.65748 2.67375 2.67554 2.70111 2.70866 2.71443 2.71942 2.72875 2.73493 2.74166 2.75228 2.76175 2.76880 2.77771 2.78817 2.79666 2.80695 2.81627 2.82190 2.82449 2.83104 2.84467 2.84903 2.86829 2.87527 2.87921 2.89034 2.90109 2.91197 2.92228 2.92699 2.94240 2.95977 2.96566 2.97080 2.98510 3.00045 3.01230 3.02878 3.04581 3.05161 3.07449 3.08525 3.12320 3.12856 3.20813 3.21496 3.25161 3.26490 3.30708 3.32257 3.35086 3.35434 3.36517 3.39893 3.41396 3.44032 3.46671 3.48835 3.52875 3.55063 3.57238 3.60868 3.63568 3.65122 3.67193 3.71539 3.75824 3.78359 3.79519 3.81633 3.82402 3.82790 3.85063 3.86828 3.87946 3.89900 3.90283 3.92174 3.93972 3.97007 3.97453 4.03707 4.04982 4.06582 4.10301 4.12041 4.12720 4.21918 4.22386 4.36007 4.46524 4.70608 4.78422 4.83944 4.88738 4.95500 4.97629 5.03977 5.09352 5.09702 5.18593 5.26281 5.33617 5.34852 5.43484 5.70800 5.82975 5.88760 23.62117 23.82111 23.85863 23.87726 23.88882 23.91413 23.91724 23.93878 23.95165 23.96694 23.98424 24.06205 24.09758 24.18613 35.52406 35.65023 35.70088 35.73142 49.92201 50.00620 50.05512 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 -0.438540 -0.144609 -0.402922 -0.150734 -0.238471 -0.282468 -0.623837 -0.179770 -0.148454 0.990433 -0.116130 0.357561 0.425752 -0.078302 -0.540746 -0.674791 -0.616809 -0.464570 -0.219073 0.236484 -0.127783 0.155228 0.158492 0.174694 0.179584 0.153578 0.154637 0.420741 0.179496 0.160402 0.143023 0.145471 0.142284 0.164678 0.165630 0.178952 0.173333 0.173173 0.414383 -0.00000 2.28588538e-01 8.84739257e-01 2.49574128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5810 2.2488 0.6344 2.4077 -102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927 16.0878 -7.5328 -8.5549 -4.1468 5.5825 -1.4927 42.5024 91.8707 -8.3206 -31.0275 -0.4024 4.3507 -15.4698 17.3341 1.4243 -5.0382 -4881.4667 -3687.6160 -638.6617 -32.0193 188.7560 -320.0361 -26.6102 19.2065 19.1111 -1404.2272 -1031.8168 -791.3133 42.5560 -7.7709 15.2089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4209054 3.592E-9 2.43E-6 12.2696614,-5.9070127,-6.3626487,-2.1715316,4.2102474,-0.0453964 C01 [X(C14H18N4O3)] 0.0215137 0.923603 -0.20928 0.000000049 -0.000005124 -0.000002357 -0.000003839 -0.000004440 0.000001445 0.000001967 -0.000005781 0.000003362 0.000000889 -0.000008683 0.000001434 -0.000001758 0.000000211 -0.000001093 0.000002976 0.000000086 0.000008465 -0.000001369 -0.000000375 0.000000328 -0.000000826 -0.000001842 0.000000938 0.000001862 -0.000003053 -0.000000115 0.000003720 0.000001593 0.000000108 -0.000001455 0.000001069 -0.000002103 0.000000452 0.000001741 -0.000002050 0.000000632 0.000002724 -0.000001728 -0.000004247 0.000010002 -0.000002337 -0.000001558 -0.000000236 -0.000001020 0.000000212 0.000002491 0.000000790 -0.000000675 0.000001240 -0.000002128 -0.000000677 0.000001470 -0.000001288 -0.000000414 0.000000185 -0.000000472 0.000001600 0.000006325 0.000002366 0.000003564 0.000004578 0.000003528 -0.000001434 -0.000001169 -0.000002023 0.000000347 -0.000000749 0.000000039 -0.000000602 -0.000002054 -0.000000773 -0.000000777 -0.000000503 -0.000000792 -0.000000280 -0.000000180 -0.000002293 0.000000152 -0.000000230 -0.000000832 -0.000000707 -0.000002182 0.000000465 -0.000001176 0.000000865 -0.000001994 -0.000000106 0.000001113 0.000000686 -0.000000228 0.000000482 -0.000002126 0.000000106 0.000000633 -0.000001757 -0.000000580 0.000000366 -0.000001011 -0.000000559 0.000001309 -0.000001801 -0.000000021 0.000002079 -0.000000761 0.000000990 -0.000001054 0.000003543 0.000001599 -0.000001144 0.000003620 0.000000961 -0.000002180 0.000003571 0.000001209 0.000000419 -0.000001835 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3776,-2.5407,.7866;2.4832,2.9943,.2781;.3949,3.6641,-.2632;-.7151,-.313,.3408;1.3968,-1.1178,.9901;-1.4549,1.6926,-.2288;.8897,1.4501,.2913;3.3185,-2.4483,.1263;2.405,-2.1269,1.3132;-2.1047,-.4315,.0871;2.5975,-3.0976,-1.0582;-2.5548,.847,-.2711;-.342,1.0163,.1368;.1239,-1.4236,.7232;-2.9944,-1.5011,.1403;-3.8799,1.1108,-.5873;3.5404,-3.3994,-2.2248;-4.3299,-1.2416,-.1771;-4.7691,.0382,-.5353;1.1689,2.7662,.0719;2.9361,4.3503,.0837;4.109,-3.1172,.4877;3.8141,-1.5262,-.2022;2.997,-1.7403,2.1467;1.8907,-3.0248,1.6577;2.1152,-4.023,-.7222;1.7931,-2.4383,-1.403;1.6842,-.1481,.8423;-2.667,-2.4906,.4147;-4.1996,2.1092,-.8599;4.3417,-4.0813,-1.9201;3.0063,-3.8651,-3.0589;4.0095,-2.4832,-2.5999;-5.041,-2.059,-.1428;-5.8137,.2003,-.7749;4.0044,4.3286,.292;2.7585,4.6707,-.9446;2.4304,5.0269,.7752;-1.4216,2.6861,-.4293; Gaussian 16 GINC-GARGANTA PAULAPLA Optimization benomyl CONF23 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3776,-2.5407,.7866;2.4832,2.9943,.2781;.3949,3.6641,-.2632;-.7151,-.313,.3408;1.3968,-1.1178,.9901;-1.4549,1.6926,-.2288;.8897,1.4501,.2913;3.3185,-2.4483,.1263;2.405,-2.1269,1.3132;-2.1047,-.4315,.0871;2.5975,-3.0976,-1.0582;-2.5548,.847,-.2711;-.342,1.0163,.1368;.1239,-1.4236,.7232;-2.9944,-1.5011,.1403;-3.8799,1.1108,-.5873;3.5404,-3.3994,-2.2248;-4.3299,-1.2416,-.1771;-4.7691,.0382,-.5353;1.1689,2.7662,.0719;2.9361,4.3503,.0837;4.109,-3.1172,.4877;3.8141,-1.5262,-.2022;2.997,-1.7403,2.1467;1.8907,-3.0248,1.6577;2.1152,-4.023,-.7222;1.7931,-2.4383,-1.403;1.6842,-.1481,.8423;-2.667,-2.4906,.4147;-4.1996,2.1092,-.8599;4.3417,-4.0813,-1.9201;3.0063,-3.8651,-3.0589;4.0095,-2.4832,-2.5999;-5.041,-2.059,-.1428;-5.8137,.2003,-.7749;4.0044,4.3286,.292;2.7585,4.6707,-.9446;2.4304,5.0269,.7752;-1.4216,2.6861,-.4293; Optimization benomyl CONF23 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/CONF23/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 1.2261 1.3498 1.4428 1.2319 1.4176 1.3956 1.4435 1.4625 1.336 1.0221 1.388 1.3526 1.0141 1.315 1.3631 1.5318 1.5312 1.0968 1.0972 1.0929 1.0906 1.402 1.3923 1.5301 1.0963 1.0957 1.3875 1.397 1.0777 1.3942 1.0832 1.0955 1.0944 1.0955 1.3997 1.0839 1.0839 1.0886 1.0916 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 116.3505 108.3928 123.5607 128.0402 122.8884 119.5152 117.1379 110.8334 128.088 121.0785 119.4342 114.0558 107.6096 108.9679 109.6136 109.718 106.5929 112.6222 107.3326 108.224 110.0046 110.6801 107.8014 106.5093 133.1455 120.3441 112.5395 109.1443 109.511 109.7744 109.3377 106.3428 107.0594 130.3802 122.5601 107.2051 123.188 129.6068 118.4858 126.0076 115.5036 117.3557 121.3918 121.2525 117.0223 120.9606 122.0171 111.1873 111.3628 111.1003 107.7033 107.6128 107.6955 121.8669 118.678 119.4551 120.8509 119.4338 119.7154 122.0167 109.753 128.2303 105.2782 110.5916 110.5941 110.2257 110.2277 109.845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0471 179.9885 -179.8743 -60.8308 61.0786 -0.0034 -179.6073 -179.1538 1.2423 -0.0323 -179.9281 179.0688 -0.827 2.7384 -176.6674 -176.2379 4.3563 101.6467 -137.1356 -21.0363 -70.3557 50.862 166.9613 4.4612 -176.1844 176.6417 -4.0039 -0.0594 179.7377 -179.9118 -0.1147 0.057 179.9439 179.9213 -0.1919 -179.9768 0.1525 -179.6681 0.3703 -64.7331 175.5851 56.561 173.4395 53.7577 -65.2665 58.2316 -61.4502 179.5256 179.8111 -58.0608 57.9799 -59.4727 62.6554 178.6961 57.2557 179.3838 -64.5755 0.0369 -179.7797 179.702 -0.1146 179.6706 -0.3675 0.1107 -179.9274 59.7201 179.84 -60.1088 -62.051 58.0689 178.1201 -178.3504 -58.2305 61.8206 -179.744 0.177 0.0259 179.9469 -0.026 179.9822 -179.9879 0.0203 0.0606 -179.9959 -179.8595 0.084 -0.0615 179.9951 179.9302 -0.0131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00206 0.00258 0.00298 0.00352 0.00399 0.00474 0.00493 0.00873 0.00995 0.01224 0.01447 0.01575 0.01591 0.01699 0.01884 0.01984 0.02391 0.02581 0.02816 0.02988 0.03027 0.03374 0.03463 0.03605 0.03752 0.03782 0.03905 0.04322 0.04511 0.04546 0.04954 0.05662 0.07075 0.07336 0.08255 0.08278 0.08387 0.09733 0.09918 0.10643 0.10811 0.11740 0.11865 0.11924 0.12030 0.12157 0.12458 0.12605 0.13609 0.13737 0.15784 0.16393 0.17460 0.18568 0.18765 0.18905 0.19205 0.19301 0.20056 0.21330 0.22102 0.22262 0.22341 0.23154 0.23706 0.24305 0.24776 0.27086 0.27602 0.27875 0.29035 0.30729 0.31217 0.32147 0.32293 0.32530 0.32694 0.32719 0.32905 0.33063 0.33384 0.33417 0.33681 0.33959 0.34071 0.34477 0.35295 0.35640 0.35715 0.35830 0.36010 0.36723 0.37148 0.37607 0.39536 0.39909 0.41223 0.41739 0.45034 0.45707 0.46448 0.48233 0.49608 0.50311 0.51695 0.53524 0.73054 0.76120 0.77288 0.84341 Angle between quadratic step and forces= 74.29 degrees. 1 2 0.00027519 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31705 2.55071 2.72658 2.32797 2.67889 2.63731 2.72786 2.76381 2.52468 1.93154 2.62299 2.55603 1.91631 2.48504 2.57598 2.89468 2.89355 2.07266 2.07346 2.06537 2.06101 2.64931 2.63100 2.89139 2.07167 2.07058 2.62207 2.63999 2.03662 2.63475 2.04692 2.07013 2.06820 2.07019 2.64504 2.04834 2.04819 2.05713 2.06288 2.06293 2.03070 1.89181 2.15654 2.23472 2.14481 2.08593 2.04444 1.93441 2.23556 2.11322 2.08452 1.99065 1.87814 1.90185 1.91312 1.91494 1.86040 1.96563 1.87331 1.88886 1.91994 1.93173 1.88149 1.85894 2.32383 2.10040 1.96418 1.90493 1.91133 1.91593 1.90830 1.85603 1.86854 2.27556 2.13908 1.87108 2.15004 2.26207 2.06797 2.19925 2.01592 2.04824 2.11869 2.11626 2.04242 2.11116 2.12960 1.94058 1.94365 1.93907 1.87978 1.87820 1.87964 2.12698 2.07132 2.08488 2.10925 2.08451 2.08943 2.12959 1.91555 2.23804 1.83745 1.93019 1.93023 1.92380 1.92384 1.91716 -0.00082 3.14139 -3.13940 -1.06170 1.06602 -0.00006 -3.13474 -3.12682 0.02168 -0.00056 -3.14034 3.12534 -0.01443 0.04779 -3.08343 -3.07593 0.07603 1.77407 -2.39347 -0.36715 -1.22794 0.88771 2.91402 0.07786 -3.07500 3.08298 -0.06988 -0.00104 3.13701 -3.14005 -0.00200 0.00100 3.14061 3.14022 -0.00335 -3.14119 0.00266 -3.13580 0.00646 -1.12981 3.06454 0.98718 3.02709 0.93825 -1.13911 1.01633 -1.07251 3.13331 3.13830 -1.01335 1.01194 -1.03799 1.09354 3.11883 0.99930 3.13084 -1.12706 0.00064 -3.13775 3.13639 -0.00200 3.13584 -0.00641 0.00193 -3.14033 1.04231 3.13880 -1.04910 -1.08299 1.01349 3.10878 -3.11280 -1.01631 1.07897 -3.13712 0.00309 0.00045 3.14067 -0.00045 3.14128 -3.14138 0.00035 0.00106 -3.14152 -3.13914 0.00147 -0.00107 3.14151 3.14037 -0.00023 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -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 0.00001 -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 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00013 -0.00014 -0.00014 0.00001 0.00006 0.00007 0.00012 0.00001 -0.00003 -0.00005 -0.00009 0.00021 0.00022 0.00028 0.00029 -0.00005 -0.00006 -0.00007 0.00009 0.00008 0.00007 0.00002 0.00001 -0.00012 -0.00013 0.00004 -0.00002 -0.00027 -0.00033 -0.00003 0.00001 0.00025 0.00029 -0.00004 -0.00009 -0.00015 -0.00016 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00003 0.00002 -0.00007 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 -0.00014 0.00007 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -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 0.00001 -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 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00013 -0.00014 -0.00014 0.00001 0.00006 0.00007 0.00012 0.00001 -0.00003 -0.00005 -0.00009 0.00021 0.00022 0.00028 0.00029 -0.00005 -0.00006 -0.00007 0.00009 0.00008 0.00007 0.00002 0.00001 -0.00012 -0.00013 0.00004 -0.00002 -0.00027 -0.00033 -0.00003 0.00001 0.00025 0.00029 -0.00004 -0.00009 -0.00015 -0.00016 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00003 0.00002 -0.00007 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 -0.00014 0.00007 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 2.31706 2.55070 2.72660 2.32796 2.67889 2.63733 2.72784 2.76382 2.52469 1.93153 2.62299 2.55602 1.91631 2.48504 2.57598 2.89467 2.89355 2.07266 2.07346 2.06537 2.06101 2.64931 2.63101 2.89139 2.07167 2.07058 2.62207 2.63999 2.03662 2.63475 2.04692 2.07013 2.06820 2.07018 2.64504 2.04834 2.04819 2.05713 2.06288 2.06293 2.03071 1.89181 2.15655 2.23471 2.14481 2.08592 2.04444 1.93441 2.23555 2.11322 2.08452 1.99066 1.87815 1.90184 1.91311 1.91494 1.86039 1.96563 1.87330 1.88886 1.91994 1.93175 1.88149 1.85894 2.32383 2.10040 1.96418 1.90492 1.91134 1.91592 1.90830 1.85603 1.86853 2.27557 2.13908 1.87108 2.15004 2.26206 2.06798 2.19923 2.01592 2.04825 2.11869 2.11625 2.04242 2.11117 2.12959 1.94059 1.94365 1.93907 1.87977 1.87820 1.87964 2.12698 2.07132 2.08488 2.10925 2.08451 2.08943 2.12961 1.91555 2.23803 1.83745 1.93017 1.93022 1.92380 1.92384 1.91717 -0.00079 3.14141 -3.13953 -1.06184 1.06589 -0.00005 -3.13468 -3.12675 0.02180 -0.00055 -3.14036 3.12529 -0.01452 0.04800 -3.08321 -3.07565 0.07632 1.77402 -2.39353 -0.36722 -1.22784 0.88779 2.91410 0.07788 -3.07499 3.08286 -0.07001 -0.00100 3.13699 -3.14032 -0.00233 0.00096 3.14062 3.14047 -0.00306 -3.14123 0.00257 -3.13595 0.00630 -1.12984 3.06452 0.98716 3.02706 0.93823 -1.13913 1.01631 -1.07252 3.13330 3.13812 -1.01353 1.01176 -1.03816 1.09337 3.11867 0.99913 3.13066 -1.12723 0.00061 -3.13773 3.13632 -0.00202 3.13581 -0.00645 0.00195 -3.14031 1.04216 3.13865 -1.04925 -1.08314 1.01335 3.10864 -3.11294 -1.01646 1.07883 -3.13706 0.00315 0.00045 3.14066 -0.00046 3.14128 -3.14138 0.00036 0.00107 -3.14152 -3.13912 0.00148 -0.00109 3.14150 3.14036 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001349 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.554477e-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 1.2261 1.3498 1.4428 1.2319 1.4176 1.3956 1.4435 1.4625 1.336 1.0221 1.388 1.3526 1.0141 1.315 1.3631 1.5318 1.5312 1.0968 1.0972 1.0929 1.0906 1.402 1.3923 1.5301 1.0963 1.0957 1.3875 1.397 1.0777 1.3942 1.0832 1.0955 1.0944 1.0955 1.3997 1.0839 1.0839 1.0886 1.0916 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3505 108.3928 123.5607 128.0402 122.8884 119.5152 117.1379 110.8334 128.088 121.0785 119.4342 114.0558 107.6096 108.9679 109.6136 109.718 106.5929 112.6222 107.3326 108.224 110.0046 110.6801 107.8014 106.5093 133.1455 120.3441 112.5395 109.1443 109.511 109.7744 109.3377 106.3428 107.0594 130.3802 122.5601 107.2051 123.188 129.6068 118.4858 126.0076 115.5036 117.3557 121.3918 121.2525 117.0223 120.9606 122.0171 111.1873 111.3628 111.1003 107.7033 107.6128 107.6955 121.8669 118.678 119.4551 120.8509 119.4338 119.7154 122.0167 109.753 128.2303 105.2782 110.5916 110.5941 110.2257 110.2277 109.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471 179.9885 -179.8743 -60.8308 61.0786 -0.0034 -179.6073 -179.1538 1.2423 -0.0323 -179.9281 179.0688 -0.827 2.7384 -176.6674 -176.2379 4.3563 101.6467 -137.1356 -21.0363 -70.3557 50.862 166.9613 4.4612 -176.1844 176.6417 -4.0039 -0.0594 179.7377 -179.9118 -0.1147 0.057 179.9439 179.9213 -0.1919 -179.9768 0.1525 -179.6681 0.3703 -64.7331 175.5851 56.561 173.4395 53.7577 -65.2665 58.2316 -61.4502 179.5256 179.8111 -58.0608 57.9799 -59.4727 62.6554 178.6961 57.2557 179.3838 -64.5755 0.0369 -179.7797 179.702 -0.1146 179.6706 -0.3675 0.1107 -179.9274 59.7201 179.84 -60.1088 -62.051 58.0689 178.1201 -178.3504 -58.2305 61.8206 -179.744 0.177 0.0259 179.9469 -0.026 179.9822 -179.9879 0.0203 0.0606 -179.9959 -179.8595 0.084 -0.0615 179.9951 179.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1685.4278780293 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 -0.0363726750 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.251279 0.000000 6.340243 2.258900 0.000000 2.296843 4.601148 4.173013 0.000000 2.283502 4.312370 5.043966 2.351470 0.000000 4.484669 4.178553 2.703739 2.212226 4.185262 0.000000 4.216395 2.218953 2.335407 2.384579 2.709206 2.413856 0.000000 3.755687 5.508395 6.786809 4.568914 2.491771 6.329162 4.596050 0.000000 2.862068 5.225272 6.329378 3.737750 1.462543 5.644911 4.016860 1.531796 0.000000 2.814422 5.729031 4.810969 1.417608 3.680651 2.243619 3.542471 5.786192 4.971458 0.000000 3.544645 6.237763 7.155718 4.547992 3.091363 6.328952 5.041748 1.531199 2.569657 5.525440 0.000000 4.163595 5.504036 4.078914 2.259340 4.589832 1.388026 3.541908 6.746299 5.996160 1.401953 6.536481 0.000000 3.616054 3.451707 2.777412 1.395605 2.882059 1.352592 1.315029 5.040142 4.337029 2.281628 5.195491 2.256445 0.000000 1.226133 5.028119 5.189567 1.443523 1.336004 3.620745 3.005219 3.407522 2.458853 2.521090 3.477658 3.649676 2.552314 0.000000 2.889002 7.087453 6.191149 2.578264 4.489096 3.564538 4.880499 6.383567 5.560694 1.392267 5.937559 2.424054 3.656865 3.173331 0.000000 5.242784 6.692180 4.989852 3.592256 5.941217 2.519395 4.861702 8.061781 7.320788 2.446336 7.738748 1.387540 3.612406 4.916404 2.852248 0.000000 5.015613 6.947000 7.977139 5.849506 4.487285 7.407080 6.072401 2.545928 3.927611 6.783818 1.530058 7.681141 6.336289 4.926103 7.204213 8.836446 0.000000 4.270534 8.035488 6.811629 3.768024 5.845791 4.108272 5.891507 7.748954 6.954449 2.382773 7.225670 2.742646 4.593499 4.547610 1.397022 2.429935 8.413739 0.000000 5.261553 7.873796 6.315785 4.162502 6.456171 3.716845 5.890641 8.487043 7.718360 2.776165 8.023334 2.372149 4.583418 5.259567 2.444489 1.394248 9.149832 1.399697 0.000000 5.573658 1.349778 1.231909 3.619791 3.997594 2.850908 1.363148 5.640457 5.197200 4.576301 6.140209 4.203265 2.312857 4.367016 5.962229 5.353994 6.993779 6.808978 6.562875 0.000000 7.678591 1.442845 2.654964 5.928180 5.752539 5.142236 3.555557 6.809511 6.614197 6.948114 7.542551 6.523029 4.675972 6.454122 8.331502 7.576454 8.108752 9.172435 8.851481 2.373302 0.000000 4.533361 6.327499 7.768190 5.581858 3.406750 7.389509 5.591313 1.096804 2.136803 6.781163 2.162183 7.790865 6.084494 4.336427 7.293250 9.102407 2.785824 8.670410 9.477607 6.590266 7.569856 0.000000 4.424613 4.736746 6.215637 4.720182 2.726105 6.174461 4.201669 1.097226 2.154740 6.026169 2.163829 6.797073 4.883945 3.805822 6.817190 8.142433 2.770294 8.149063 8.731011 5.049458 5.948630 1.759039 0.000000 3.725359 5.115881 6.464272 4.367880 2.070264 6.103095 4.249977 2.164805 1.092945 5.655340 3.503322 6.585069 4.773700 3.221985 6.322998 7.930644 4.707210 7.702794 8.406520 5.287327 6.430862 2.425812 2.496189 0.000000 2.477559 6.203516 7.118219 3.984782 2.079956 6.083241 4.784767 2.171606 1.090642 5.015523 2.807322 6.202732 4.860966 2.560964 5.337481 7.445972 4.235059 6.726267 7.651461 6.047447 7.613337 2.509660 3.066691 1.764333 0.000000 3.269202 7.097739 7.890616 4.785872 3.447872 6.756988 5.699451 2.155785 2.796828 5.600130 1.096283 6.762349 5.671905 3.579256 5.762995 7.893962 2.162842 7.040824 7.995157 6.900666 8.451955 2.501922 3.064390 3.770753 2.590498 0.000000 3.084920 5.728497 6.363503 3.721390 2.761811 5.384491 4.336672 2.160052 2.801691 4.630411 1.095703 5.565872 4.343318 2.887311 5.116686 6.741217 2.156835 6.358191 7.067467 5.445386 7.042915 3.065824 2.521586 3.812762 3.117932 1.754537 0.000000 3.158850 3.291115 4.173443 2.456639 1.022126 3.793347 1.867934 2.911081 2.157942 3.873831 3.625687 4.494356 2.441159 2.018764 4.920650 5.881093 4.839778 6.197146 6.601361 3.058170 4.730635 3.849812 2.743505 2.441331 2.997128 4.200962 3.209133 0.000000 2.319969 7.525069 6.907616 2.925322 4.327813 4.402476 5.309849 5.992538 5.163814 2.159419 5.500225 3.409117 4.216737 3.003814 1.077732 3.929961 6.806178 2.162276 3.422881 6.516546 8.848851 6.805323 6.581423 5.970241 4.754280 5.148802 4.816527 4.960103 0.000000 6.240168 6.836544 4.887093 4.410226 6.719778 2.846925 5.259347 8.846710 8.141679 3.426396 8.564452 2.155212 4.131389 5.803408 3.935321 1.083183 9.597598 3.422111 2.172227 5.488247 7.538676 9.907769 8.824272 8.697660 8.353886 8.803342 7.542340 6.527753 5.013050 0.000000 5.654285 7.638692 8.849513 6.699425 5.091483 8.354559 6.884950 2.810940 4.245545 7.675012 2.180065 8.635334 7.221747 5.642651 8.044931 9.814677 1.095466 9.289723 10.094312 7.805302 8.779683 2.604019 3.123742 4.881259 4.463610 2.528921 3.076041 5.492086 7.556639 10.601850 0.000000 5.290793 7.645905 8.445363 6.166327 5.150908 7.668070 6.629835 3.500064 4.743251 6.914411 2.181484 7.803932 6.726942 5.345375 7.199427 8.848002 1.094442 8.307094 9.058786 7.559875 8.796216 3.788633 3.779341 5.622529 4.919037 2.505823 2.499878 5.548271 6.792713 9.615194 1.768334 0.000000 5.542403 6.372998 7.504341 5.973182 4.645224 7.274565 5.793341 2.812652 4.244257 6.986655 2.179000 7.720371 6.218689 5.221434 7.584748 8.899989 1.095496 8.772591 9.364036 6.539395 7.419611 3.153554 2.588952 4.909876 4.786399 3.079775 2.519342 4.765350 7.325524 9.565936 1.768163 1.768270 0.000000 4.779496 9.073414 7.894197 4.690046 6.604162 5.190547 6.904798 8.372870 7.587372 3.365017 7.762945 3.826527 5.622834 5.275473 2.140082 3.404888 8.931489 1.083935 2.150857 7.867155 10.235505 9.232593 8.871341 8.363826 7.226589 7.443423 6.959667 7.060477 2.476504 4.312262 9.761319 8.747831 9.387728 0.000000 6.285089 8.817815 7.127919 5.244436 7.539477 4.639398 6.901792 9.551087 8.793337 3.859857 9.039018 3.360382 5.606791 6.335356 3.417668 2.145667 10.127087 2.153575 1.083853 7.487186 9.722108 10.538498 9.798114 9.483151 8.699209 8.983649 8.075871 7.678202 4.307814 2.501276 11.080375 9.976753 10.345391 2.469970 0.000000 8.162928 2.023507 3.711849 6.619627 6.078683 6.084724 4.241071 6.813548 6.728580 7.747388 7.677933 7.447283 5.466864 6.952104 9.109987 8.560893 8.140684 10.035354 9.801359 3.244894 1.088587 7.449099 5.878704 6.425495 7.772093 8.622432 7.318065 5.072208 9.540611 8.576589 8.702478 8.908453 7.400212 11.081958 10.704011 0.000000 8.052117 2.093169 2.657857 6.209257 6.253357 5.209120 3.923273 7.220863 7.171446 7.123801 7.770791 6.580759 4.912998 6.845692 8.506759 7.541169 8.208281 9.262357 8.848369 2.680918 1.091629 8.032852 6.329854 7.121433 8.169829 8.720287 7.188915 5.250579 9.086679 7.415143 8.947360 8.797201 7.448687 10.332708 9.669369 1.788389 0.000000 8.071800 2.093221 2.660597 6.212668 6.234791 5.217477 3.924480 7.555714 7.174026 7.129939 8.330499 6.589366 4.917233 6.850704 8.511619 7.550677 9.013014 9.268462 8.856574 2.682711 1.091656 8.320278 6.768567 6.928058 8.117911 9.178369 7.802628 5.229011 9.089915 7.425922 9.689021 9.700496 8.383712 10.338085 9.678082 1.788433 1.786747 0.000000 5.466928 3.980308 2.069771 3.175887 4.942424 1.014065 2.718268 7.009885 6.390884 3.233061 7.070993 2.165986 2.067347 4.539425 4.508958 2.923980 8.054624 4.893757 4.269493 2.639759 4.692818 8.068846 6.723625 6.764094 6.923934 7.589850 6.127110 4.392655 5.390804 2.869766 9.013022 8.332940 7.805726 5.974780 5.058579 5.714827 4.655935 4.665692 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-2.529,-.9187;-1.4982,3.5498,-.1672;.6872,3.6011,.4023;.6781,-.4988,-.3757;-1.5654,-.6688,-1.0591;1.9299,1.2029,.281;-.3858,1.6315,-.2485;-3.7869,-1.4599,-.2539;-2.8066,-1.3499,-1.4258;1.9798,-1.0025,-.1279;-3.284,-2.3306,.9008;2.7571,.0884,.2858;.6792,.872,-.1136;-.4273,-1.3212,-.8063;2.5449,-2.271,-.2282;4.1001,-.0329,.6129;-4.287,-2.4128,2.0534;3.8968,-2.3994,.0998;4.6639,-1.3042,.5136;-.2983,2.9633,.0284;-1.5666,4.9685,.0866;-4.7256,-1.8718,-.644;-4.0163,-.4523,.1149;-3.2611,-.7817,-2.2414;-2.5525,-2.3387,-1.8095;-3.0684,-3.3374,.5244;-2.3345,-1.931,1.274;-1.5793,.3354,-.8689;1.9634,-3.1211,-.5456;4.6766,.8279,.9289;-5.2403,-2.8367,1.7192;-3.9099,-3.0413,2.8661;-4.4931,-1.4201,2.4683;4.3585,-3.3775,.0296;5.7102,-1.4435,.7598;-2.5978,5.2478,-.1221;-1.3204,5.1845,1.1279;-.8876,5.5101,-.5747;2.1663,2.1584,.5249; 0.2998757 0.2458616 0.1487444 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420905413950 -989.420905414 1 9.853105976568e+02 -5.678649947736e+03 2.018527317261e+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. 12071 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= 2.64D+02 7.84D+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= 4.07D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.30D-01 6.94D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.44D-03 3.09D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.94D-06 1.36D-04. 98 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.43D-09 4.36D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.11D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 8.02D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.910 -49.431 336.901 29.514 14.931 186.764 362.253 -44.372 363.713 35.653 19.734 205.917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28209.200S 2022-03-17T23:51:09.000 -19.16990 -19.11444 -19.10543 -14.39772 -14.38042 -14.33908 -14.31425 -10.32936 -10.32349 -10.31830 -10.23354 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18206 -10.17973 -10.16128 -10.15700 -10.15003 -1.11714 -1.08487 -1.05118 -1.02282 -0.94962 -0.93310 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73677 -0.72547 -0.69443 -0.65505 -0.64355 -0.62942 -0.59610 -0.59191 -0.58003 -0.55249 -0.54687 -0.54289 -0.52446 -0.50786 -0.48993 -0.48700 -0.48216 -0.46579 -0.45735 -0.45569 -0.45094 -0.44478 -0.43888 -0.43329 -0.41897 -0.41826 -0.41113 -0.38270 -0.38058 -0.37216 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32530 -0.32341 -0.31426 -0.30609 -0.29572 -0.28178 -0.27046 -0.25292 -0.23191 -0.04650 -0.02197 -0.00416 0.00100 0.01399 0.01659 0.02216 0.02568 0.02940 0.03162 0.04001 0.04179 0.04538 0.04801 0.05350 0.05505 0.05727 0.06353 0.06699 0.06927 0.07375 0.07725 0.07883 0.08154 0.08493 0.08837 0.09096 0.09963 0.10343 0.10584 0.11244 0.11529 0.12051 0.12508 0.12808 0.13119 0.13231 0.13691 0.14311 0.14534 0.15015 0.15035 0.15459 0.15605 0.15936 0.16027 0.16385 0.16943 0.17108 0.17698 0.17773 0.17983 0.18129 0.18762 0.18894 0.19201 0.19484 0.19692 0.19971 0.20262 0.20416 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22416 0.22732 0.22971 0.23203 0.23764 0.23893 0.24372 0.24774 0.24833 0.24913 0.25584 0.25908 0.26495 0.26614 0.26912 0.27193 0.27601 0.27855 0.28118 0.28660 0.28816 0.29163 0.29274 0.30059 0.30385 0.30837 0.30973 0.31291 0.31802 0.31932 0.32276 0.32340 0.33218 0.33592 0.34251 0.34746 0.35238 0.35531 0.35645 0.36099 0.36346 0.38168 0.38213 0.38922 0.39591 0.40478 0.41287 0.41914 0.42831 0.43113 0.43837 0.44685 0.44989 0.45425 0.46125 0.46866 0.47209 0.47778 0.48913 0.49310 0.50816 0.51668 0.51917 0.52416 0.52956 0.53516 0.54048 0.54477 0.55197 0.55759 0.56578 0.57200 0.57740 0.58224 0.58259 0.59359 0.60502 0.60688 0.61335 0.61880 0.62205 0.63000 0.63867 0.64328 0.64470 0.64921 0.66000 0.66569 0.67220 0.67698 0.68540 0.69169 0.69352 0.70207 0.70435 0.71154 0.71608 0.71854 0.72261 0.72915 0.73434 0.73892 0.74185 0.74937 0.75321 0.75814 0.76272 0.77251 0.78137 0.78523 0.78797 0.80668 0.81361 0.82290 0.83717 0.84608 0.85378 0.86198 0.87156 0.88102 0.89096 0.90355 0.91192 0.92011 0.92279 0.92639 0.94466 0.95343 0.96356 0.97188 0.98138 0.98691 0.99388 1.00408 1.00905 1.01715 1.02233 1.02670 1.03372 1.03735 1.05080 1.06545 1.07176 1.07623 1.08900 1.09312 1.09736 1.10671 1.11971 1.12543 1.12848 1.14708 1.15316 1.15584 1.16441 1.17498 1.18321 1.19083 1.19946 1.20727 1.23589 1.23800 1.25441 1.27626 1.29210 1.29784 1.31059 1.32270 1.33438 1.34809 1.35458 1.36828 1.38149 1.39168 1.39951 1.41418 1.43352 1.44544 1.45582 1.47071 1.47395 1.49805 1.51568 1.51908 1.52650 1.53277 1.54598 1.55077 1.55285 1.55548 1.56267 1.56471 1.56873 1.57250 1.57866 1.59581 1.60638 1.60905 1.61652 1.62900 1.63326 1.64592 1.65179 1.65499 1.66672 1.68110 1.68914 1.69135 1.69534 1.70233 1.71193 1.72311 1.72944 1.74020 1.74767 1.74987 1.75271 1.75694 1.76491 1.79125 1.80644 1.81742 1.82608 1.83622 1.85122 1.86804 1.87320 1.87696 1.87919 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93808 1.94973 1.96047 1.98388 1.99016 2.00831 2.01519 2.03003 2.04790 2.06100 2.06383 2.08657 2.09889 2.11632 2.11872 2.13641 2.14364 2.14720 2.17541 2.18620 2.19938 2.20792 2.21024 2.21658 2.23274 2.25137 2.27539 2.29666 2.30723 2.31512 2.33259 2.34372 2.35944 2.39145 2.39618 2.41660 2.42494 2.43333 2.44003 2.44207 2.46638 2.47948 2.48793 2.49695 2.52091 2.52332 2.53461 2.54267 2.54516 2.55127 2.55414 2.57094 2.58844 2.59662 2.61116 2.62336 2.62995 2.64105 2.65380 2.65748 2.67375 2.67554 2.70111 2.70866 2.71443 2.71942 2.72875 2.73493 2.74166 2.75228 2.76175 2.76880 2.77771 2.78817 2.79666 2.80695 2.81627 2.82190 2.82449 2.83104 2.84467 2.84903 2.86829 2.87527 2.87921 2.89034 2.90109 2.91197 2.92228 2.92699 2.94240 2.95977 2.96566 2.97080 2.98510 3.00045 3.01230 3.02878 3.04581 3.05161 3.07449 3.08525 3.12320 3.12856 3.20813 3.21496 3.25161 3.26490 3.30708 3.32257 3.35086 3.35434 3.36517 3.39893 3.41396 3.44032 3.46671 3.48835 3.52875 3.55063 3.57238 3.60868 3.63568 3.65122 3.67193 3.71539 3.75824 3.78359 3.79519 3.81633 3.82402 3.82790 3.85063 3.86828 3.87946 3.89900 3.90283 3.92174 3.93972 3.97007 3.97453 4.03707 4.04982 4.06582 4.10301 4.12041 4.12720 4.21918 4.22386 4.36007 4.46524 4.70608 4.78422 4.83944 4.88738 4.95500 4.97629 5.03977 5.09352 5.09702 5.18593 5.26281 5.33617 5.34852 5.43484 5.70800 5.82975 5.88760 23.62117 23.82111 23.85863 23.87726 23.88882 23.91413 23.91724 23.93878 23.95165 23.96694 23.98424 24.06205 24.09758 24.18613 35.52406 35.65023 35.70088 35.73142 49.92201 50.00620 50.05512 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 -0.438540 -0.144609 -0.402921 -0.150734 -0.238471 -0.282468 -0.623837 -0.179770 -0.148454 0.990433 -0.116130 0.357561 0.425752 -0.078302 -0.540746 -0.674791 -0.616809 -0.464570 -0.219073 0.236484 -0.127783 0.155228 0.158492 0.174693 0.179584 0.153578 0.154637 0.420741 0.179496 0.160402 0.143023 0.145471 0.142284 0.164678 0.165629 0.178952 0.173333 0.173173 0.414383 -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 -0.438540 -0.144609 -0.402921 -0.150734 0.182270 0.131914 -0.623837 0.133950 0.205824 0.990433 0.192085 0.357561 0.425752 -0.078302 -0.361250 -0.514388 -0.186031 -0.299892 -0.053443 0.236484 0.397674 -0.00000 2.28589439e-01 8.84739555e-01 2.49574320e-01 3.45910372e+02 -4.94310664e+01 3.36901252e+02 2.95141843e+01 1.49307042e+01 1.86764450e+02 -7.7246 -7.3874 -0.0006 0.0005 0.0008 7.2053 11.1844 28.8210 40.1360 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 11.0558 28.7803 39.8998 58.7250 65.5566 78.2479 84.4426 88.2412 126.0392 131.7606 172.9751 178.1569 215.4273 239.4861 251.9145 258.5872 272.6666 291.7885 309.8399 347.3403 353.7230 386.6553 402.3011 414.3348 433.8099 528.5516 553.8121 576.4472 601.6978 632.9135 649.8320 696.7322 732.3124 735.4079 748.1782 755.4488 757.8235 762.1591 770.6488 797.9489 802.4721 840.8463 866.4646 874.5379 896.5567 940.3924 953.6021 958.6028 986.8888 992.8334 997.2966 1032.9436 1042.7197 1065.9963 1101.5871 1124.6624 1129.4006 1153.3310 1170.4921 1171.8433 1177.7078 1209.5844 1215.5632 1231.2450 1263.9204 1271.7544 1282.3949 1294.3923 1313.7906 1329.1748 1346.9937 1354.2259 1390.9575 1392.5200 1403.0551 1407.9408 1412.0765 1466.9290 1474.3378 1477.2089 1479.9393 1482.9350 1483.9973 1486.4739 1493.4838 1495.9172 1507.6560 1587.7940 1612.7666 1636.7292 1646.7616 1660.7448 1718.0358 3004.6551 3010.7497 3014.4120 3030.8569 3045.6233 3049.3346 3056.7919 3072.6858 3075.6999 3111.4548 3122.0777 3153.6750 3175.4591 3188.4650 3200.3527 3254.1637 3362.9211 3557.8401 3.9638 4.6260 5.1132 7.1637 5.3148 1.7105 3.8788 3.8861 3.4203 3.6632 3.5236 1.3097 4.4542 3.9957 1.3559 2.4082 5.7603 4.6733 5.8006 3.3547 5.1514 4.3832 5.1431 7.2459 3.2602 2.4923 6.4879 3.4526 1.1360 6.3938 6.4109 1.7834 5.3922 2.9272 3.6959 1.2255 1.5875 4.4205 3.4974 11.4160 3.0088 2.8343 1.3797 1.4842 4.2009 2.6926 1.3644 5.0841 1.9487 1.2821 2.1221 2.6736 2.5857 3.3186 3.9074 2.2907 2.1697 2.4668 2.1074 1.2748 1.1394 1.5088 1.9540 2.5267 1.3177 2.5001 3.2643 1.4617 2.8781 1.1312 1.2174 3.1084 3.7566 1.3478 1.5075 1.2534 5.4313 1.0744 1.2100 1.0443 1.0619 1.0957 1.0547 1.0404 2.7302 1.0870 2.9163 1.8006 6.1411 7.1907 8.1983 6.7891 9.9945 1.0570 1.0382 1.0604 1.0991 1.0301 1.0967 1.0715 1.1035 1.1012 1.1021 1.1084 1.1060 1.0879 1.0924 1.0967 1.0936 1.0829 1.0821 0.0003 0.0023 0.0048 0.0146 0.0135 0.0062 0.0163 0.0178 0.0320 0.0375 0.0621 0.0245 0.1218 0.1350 0.0507 0.0949 0.2523 0.2344 0.3281 0.2385 0.3798 0.3861 0.4904 0.7329 0.3615 0.4102 1.1724 0.6760 0.2423 1.5090 1.5950 0.5101 1.7038 0.9328 1.2189 0.4121 0.5372 1.5129 1.2238 4.2827 1.1416 1.1807 0.6103 0.6688 1.9895 1.4030 0.7310 2.7526 1.1182 0.7446 1.2436 1.6807 1.6564 2.2218 2.7937 1.7071 1.6306 1.9333 1.7011 1.0314 0.9311 1.3007 1.7011 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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 CONF23 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 1685.4278780293 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 -0.0363726750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251279 0.000000 6.340243 2.258900 0.000000 2.296843 4.601148 4.173013 0.000000 2.283502 4.312370 5.043966 2.351470 0.000000 4.484669 4.178553 2.703739 2.212226 4.185262 0.000000 4.216395 2.218953 2.335407 2.384579 2.709206 2.413856 0.000000 3.755687 5.508395 6.786809 4.568914 2.491771 6.329162 4.596050 0.000000 2.862068 5.225272 6.329378 3.737750 1.462543 5.644911 4.016860 1.531796 0.000000 2.814422 5.729031 4.810969 1.417608 3.680651 2.243619 3.542471 5.786192 4.971458 0.000000 3.544645 6.237763 7.155718 4.547992 3.091363 6.328952 5.041748 1.531199 2.569657 5.525440 0.000000 4.163595 5.504036 4.078914 2.259340 4.589832 1.388026 3.541908 6.746299 5.996160 1.401953 6.536481 0.000000 3.616054 3.451707 2.777412 1.395605 2.882059 1.352592 1.315029 5.040142 4.337029 2.281628 5.195491 2.256445 0.000000 1.226133 5.028119 5.189567 1.443523 1.336004 3.620745 3.005219 3.407522 2.458853 2.521090 3.477658 3.649676 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6.127110 4.392655 5.390804 2.869766 9.013022 8.332940 7.805726 5.974780 5.058579 5.714827 4.655935 4.665692 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 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0.2998757 0.2458616 0.1487444 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420905413919 -989.420905414 1 9.853105981941e+02 -5.678649947182e+03 2.018527316170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT266.100S 2022-03-17T23:51:43.000 -19.16990 -19.11444 -19.10543 -14.39772 -14.38042 -14.33908 -14.31425 -10.32936 -10.32349 -10.31830 -10.23354 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18206 -10.17973 -10.16128 -10.15700 -10.15003 -1.11714 -1.08487 -1.05118 -1.02282 -0.94962 -0.93310 -0.92268 -0.86198 -0.79274 -0.76686 -0.76246 -0.73677 -0.72547 -0.69443 -0.65505 -0.64355 -0.62942 -0.59610 -0.59191 -0.58003 -0.55249 -0.54687 -0.54289 -0.52446 -0.50786 -0.48993 -0.48700 -0.48216 -0.46579 -0.45735 -0.45569 -0.45094 -0.44478 -0.43888 -0.43329 -0.41897 -0.41826 -0.41113 -0.38270 -0.38058 -0.37216 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32530 -0.32341 -0.31426 -0.30609 -0.29572 -0.28178 -0.27046 -0.25292 -0.23191 -0.04650 -0.02197 -0.00416 0.00100 0.01399 0.01659 0.02216 0.02568 0.02940 0.03162 0.04001 0.04179 0.04538 0.04801 0.05350 0.05505 0.05727 0.06353 0.06699 0.06927 0.07375 0.07725 0.07883 0.08154 0.08493 0.08837 0.09096 0.09963 0.10343 0.10584 0.11244 0.11529 0.12051 0.12508 0.12808 0.13119 0.13231 0.13691 0.14311 0.14534 0.15015 0.15035 0.15459 0.15605 0.15936 0.16027 0.16385 0.16943 0.17108 0.17698 0.17773 0.17983 0.18129 0.18762 0.18894 0.19201 0.19484 0.19692 0.19971 0.20262 0.20416 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22416 0.22732 0.22971 0.23203 0.23764 0.23893 0.24372 0.24774 0.24833 0.24913 0.25584 0.25908 0.26495 0.26614 0.26912 0.27193 0.27601 0.27855 0.28118 0.28660 0.28816 0.29163 0.29274 0.30059 0.30385 0.30837 0.30973 0.31291 0.31802 0.31932 0.32276 0.32340 0.33218 0.33592 0.34251 0.34746 0.35238 0.35531 0.35645 0.36099 0.36346 0.38168 0.38213 0.38922 0.39591 0.40478 0.41287 0.41914 0.42831 0.43113 0.43837 0.44685 0.44989 0.45425 0.46125 0.46866 0.47209 0.47778 0.48913 0.49310 0.50816 0.51668 0.51917 0.52416 0.52956 0.53516 0.54048 0.54477 0.55197 0.55759 0.56578 0.57200 0.57740 0.58224 0.58259 0.59359 0.60502 0.60688 0.61335 0.61880 0.62205 0.63000 0.63867 0.64328 0.64470 0.64921 0.66000 0.66569 0.67220 0.67698 0.68540 0.69169 0.69352 0.70207 0.70435 0.71154 0.71608 0.71854 0.72261 0.72915 0.73434 0.73892 0.74185 0.74937 0.75321 0.75814 0.76272 0.77251 0.78137 0.78523 0.78797 0.80668 0.81361 0.82290 0.83717 0.84608 0.85378 0.86198 0.87156 0.88102 0.89096 0.90355 0.91192 0.92011 0.92279 0.92639 0.94466 0.95343 0.96356 0.97188 0.98138 0.98691 0.99388 1.00408 1.00905 1.01715 1.02233 1.02670 1.03372 1.03735 1.05080 1.06545 1.07176 1.07623 1.08900 1.09312 1.09736 1.10671 1.11971 1.12543 1.12848 1.14708 1.15316 1.15584 1.16441 1.17498 1.18321 1.19083 1.19946 1.20727 1.23589 1.23800 1.25441 1.27626 1.29210 1.29784 1.31059 1.32270 1.33438 1.34809 1.35458 1.36828 1.38149 1.39168 1.39951 1.41418 1.43352 1.44544 1.45582 1.47071 1.47395 1.49805 1.51568 1.51908 1.52650 1.53277 1.54598 1.55077 1.55285 1.55548 1.56267 1.56471 1.56873 1.57250 1.57866 1.59581 1.60638 1.60905 1.61652 1.62900 1.63326 1.64592 1.65179 1.65499 1.66672 1.68110 1.68914 1.69135 1.69534 1.70233 1.71193 1.72311 1.72944 1.74020 1.74767 1.74987 1.75271 1.75694 1.76491 1.79125 1.80644 1.81742 1.82608 1.83622 1.85122 1.86804 1.87320 1.87696 1.87919 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93808 1.94973 1.96047 1.98388 1.99016 2.00831 2.01519 2.03003 2.04790 2.06100 2.06383 2.08657 2.09889 2.11632 2.11872 2.13641 2.14364 2.14720 2.17541 2.18620 2.19938 2.20792 2.21024 2.21658 2.23274 2.25137 2.27539 2.29666 2.30723 2.31512 2.33259 2.34372 2.35944 2.39145 2.39618 2.41660 2.42494 2.43333 2.44003 2.44207 2.46638 2.47948 2.48793 2.49695 2.52091 2.52332 2.53461 2.54267 2.54516 2.55127 2.55414 2.57094 2.58844 2.59662 2.61116 2.62336 2.62995 2.64105 2.65380 2.65748 2.67375 2.67554 2.70111 2.70866 2.71443 2.71942 2.72875 2.73493 2.74166 2.75228 2.76175 2.76880 2.77771 2.78817 2.79666 2.80695 2.81627 2.82190 2.82449 2.83104 2.84467 2.84903 2.86829 2.87527 2.87921 2.89034 2.90109 2.91197 2.92228 2.92699 2.94240 2.95977 2.96566 2.97080 2.98510 3.00045 3.01230 3.02878 3.04581 3.05161 3.07449 3.08525 3.12320 3.12856 3.20813 3.21496 3.25161 3.26490 3.30708 3.32257 3.35086 3.35434 3.36517 3.39893 3.41396 3.44032 3.46671 3.48835 3.52875 3.55063 3.57238 3.60868 3.63568 3.65122 3.67193 3.71539 3.75824 3.78359 3.79519 3.81633 3.82402 3.82790 3.85063 3.86828 3.87946 3.89900 3.90283 3.92174 3.93972 3.97007 3.97453 4.03707 4.04982 4.06582 4.10301 4.12041 4.12720 4.21918 4.22386 4.36007 4.46524 4.70608 4.78422 4.83944 4.88738 4.95500 4.97629 5.03977 5.09352 5.09702 5.18593 5.26281 5.33617 5.34852 5.43484 5.70800 5.82975 5.88760 23.62117 23.82111 23.85863 23.87726 23.88882 23.91413 23.91724 23.93878 23.95165 23.96694 23.98424 24.06205 24.09758 24.18613 35.52406 35.65023 35.70088 35.73142 49.92201 50.00620 50.05512 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 -0.438540 -0.144609 -0.402922 -0.150734 -0.238471 -0.282468 -0.623837 -0.179770 -0.148454 0.990433 -0.116130 0.357561 0.425752 -0.078302 -0.540746 -0.674791 -0.616809 -0.464569 -0.219073 0.236484 -0.127783 0.155228 0.158492 0.174694 0.179584 0.153578 0.154637 0.420741 0.179496 0.160402 0.143023 0.145471 0.142284 0.164678 0.165630 0.178952 0.173333 0.173173 0.414383 -0.00000 0.5810 2.2488 0.6344 2.4077 -102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927 16.0878 -7.5329 -8.5549 -4.1468 5.5825 -1.4927 42.5024 91.8707 -8.3206 -31.0275 -0.4024 4.3507 -15.4698 17.3341 1.4242 -5.0382 -4881.4666 -3687.6162 -638.6617 -32.0193 188.7560 -320.0362 -26.6102 19.2065 19.1111 -1404.2272 -1031.8168 -791.3133 42.5560 -7.7709 15.2089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA PAULAPLA 2022-03-17T00:00:00.000 0 Wavefunction benomyl CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209054 RMSD=3.897e-09 Dipole=0.0215145,0.9236026,-0.2092796 Quadrupole=12.2696672,-5.9070198,-6.3626474,-2.1715279,4.210248,-0.0453947 PG=C01 [X(C14H18N4O3)] 0 -0.3775762683 -2.5406895889 0.7866073829 0 2.4832135933 2.9942739434 0.2781250378 0 0.3949344609 3.6641368754 -0.263172165 0 -0.7150509716 -0.3129523141 0.3407561561 0 1.3968142159 -1.1178316131 0.9900663972 0 -1.4549224566 1.6925754647 -0.2287987062 0 0.889737628 1.4501190581 0.2912835482 0 3.3184636333 -2.4483119059 0.1263488037 0 2.4050202337 -2.1268507191 1.3132287401 0 -2.1047298546 -0.4315213263 0.0870929598 0 2.5974849239 -3.0975913869 -1.0582172414 0 -2.5548320318 0.8469836525 -0.2711042158 0 -0.3420326365 1.0163227507 0.1368021824 0 0.1239456473 -1.4236136244 0.7232168898 0 -2.9944231661 -1.5011117158 0.140293243 0 -3.8798663254 1.1107751679 -0.5872762376 0 3.5403738382 -3.3993513445 -2.224827431 0 -4.3299422581 -1.2416164626 -0.1770714278 0 -4.7691433997 0.0382033942 -0.5352823452 0 1.1689216765 2.7662125243 0.0719049262 0 2.9361274094 4.3503230016 0.0836987122 0 4.1090327962 -3.1171929768 0.487703974 0 3.8141105197 -1.5262064057 -0.2022232461 0 2.9970186377 -1.7403484255 2.1467053649 0 1.8907098695 -3.0248046294 1.6577038826 0 2.1152154751 -4.0229788189 -0.7221964465 0 1.7930904213 -2.4383282443 -1.4030179934 0 1.6841822197 -0.148121641 0.8423386652 0 -2.6669855756 -2.4905657244 0.4146518064 0 -4.199593551 2.1091547687 -0.859851052 0 4.3416891656 -4.0812973467 -1.9200515606 0 3.006296965 -3.8650630774 -3.0589005631 0 4.0095385173 -2.4831927969 -2.5998589044 0 -5.0410174434 -2.0589992846 -0.1428400683 0 -5.8136831054 0.20025982 -0.7748916757 0 4.0043864408 4.328598652 0.2919596866 0 2.7585416672 4.6707001978 -0.9446371454 0 2.4304474506 5.0269279008 0.7752234303 0 -1.4215746609 2.6860571725 -0.4293243157 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3776,-2.5407,.7866;2.4832,2.9943,.2781;.3949,3.6641,-.2632;-.7151,-.313,.3408;1.3968,-1.1178,.9901;-1.4549,1.6926,-.2288;.8897,1.4501,.2913;3.3185,-2.4483,.1263;2.405,-2.1269,1.3132;-2.1047,-.4315,.0871;2.5975,-3.0976,-1.0582;-2.5548,.847,-.2711;-.342,1.0163,.1368;.1239,-1.4236,.7232;-2.9944,-1.5011,.1403;-3.8799,1.1108,-.5873;3.5404,-3.3994,-2.2248;-4.3299,-1.2416,-.1771;-4.7691,.0382,-.5353;1.1689,2.7662,.0719;2.9361,4.3503,.0837;4.109,-3.1172,.4877;3.8141,-1.5262,-.2022;2.997,-1.7403,2.1467;1.8907,-3.0248,1.6577;2.1152,-4.023,-.7222;1.7931,-2.4383,-1.403;1.6842,-.1481,.8423;-2.667,-2.4906,.4147;-4.1996,2.1092,-.8599;4.3417,-4.0813,-1.9201;3.0063,-3.8651,-3.0589;4.0095,-2.4832,-2.5999;-5.041,-2.059,-.1428;-5.8137,.2003,-.7749;4.0044,4.3286,.292;2.7585,4.6707,-.9446;2.4304,5.0269,.7752;-1.4216,2.6861,-.4293; 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 CONF23 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 1685.4278780293 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 -0.0363726750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251279 0.000000 6.340243 2.258900 0.000000 2.296843 4.601148 4.173013 0.000000 2.283502 4.312370 5.043966 2.351470 0.000000 4.484669 4.178553 2.703739 2.212226 4.185262 0.000000 4.216395 2.218953 2.335407 2.384579 2.709206 2.413856 0.000000 3.755687 5.508395 6.786809 4.568914 2.491771 6.329162 4.596050 0.000000 2.862068 5.225272 6.329378 3.737750 1.462543 5.644911 4.016860 1.531796 0.000000 2.814422 5.729031 4.810969 1.417608 3.680651 2.243619 3.542471 5.786192 4.971458 0.000000 3.544645 6.237763 7.155718 4.547992 3.091363 6.328952 5.041748 1.531199 2.569657 5.525440 0.000000 4.163595 5.504036 4.078914 2.259340 4.589832 1.388026 3.541908 6.746299 5.996160 1.401953 6.536481 0.000000 3.616054 3.451707 2.777412 1.395605 2.882059 1.352592 1.315029 5.040142 4.337029 2.281628 5.195491 2.256445 0.000000 1.226133 5.028119 5.189567 1.443523 1.336004 3.620745 3.005219 3.407522 2.458853 2.521090 3.477658 3.649676 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3.269202 7.097739 7.890616 4.785872 3.447872 6.756988 5.699451 2.155785 2.796828 5.600130 1.096283 6.762349 5.671905 3.579256 5.762995 7.893962 2.162842 7.040824 7.995157 6.900666 8.451955 2.501922 3.064390 3.770753 2.590498 0.000000 3.084920 5.728497 6.363503 3.721390 2.761811 5.384491 4.336672 2.160052 2.801691 4.630411 1.095703 5.565872 4.343318 2.887311 5.116686 6.741217 2.156835 6.358191 7.067467 5.445386 7.042915 3.065824 2.521586 3.812762 3.117932 1.754537 0.000000 3.158850 3.291115 4.173443 2.456639 1.022126 3.793347 1.867934 2.911081 2.157942 3.873831 3.625687 4.494356 2.441159 2.018764 4.920650 5.881093 4.839778 6.197146 6.601361 3.058170 4.730635 3.849812 2.743505 2.441331 2.997128 4.200962 3.209133 0.000000 2.319969 7.525069 6.907616 2.925322 4.327813 4.402476 5.309849 5.992538 5.163814 2.159419 5.500225 3.409117 4.216737 3.003814 1.077732 3.929961 6.806178 2.162276 3.422881 6.516546 8.848851 6.805323 6.581423 5.970241 4.754280 5.148802 4.816527 4.960103 0.000000 6.240168 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6.127110 4.392655 5.390804 2.869766 9.013022 8.332940 7.805726 5.974780 5.058579 5.714827 4.655935 4.665692 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-2.529,-.9187;-1.4982,3.5498,-.1672;.6872,3.6011,.4023;.6781,-.4988,-.3757;-1.5654,-.6688,-1.0591;1.9299,1.2029,.281;-.3858,1.6315,-.2485;-3.7869,-1.4599,-.2539;-2.8066,-1.3499,-1.4258;1.9798,-1.0025,-.1279;-3.284,-2.3306,.9008;2.7571,.0884,.2858;.6792,.872,-.1136;-.4273,-1.3212,-.8063;2.5449,-2.271,-.2282;4.1001,-.0329,.6129;-4.287,-2.4128,2.0534;3.8968,-2.3994,.0998;4.6639,-1.3042,.5136;-.2983,2.9633,.0284;-1.5666,4.9685,.0866;-4.7256,-1.8718,-.644;-4.0163,-.4523,.1149;-3.2611,-.7817,-2.2414;-2.5525,-2.3387,-1.8095;-3.0684,-3.3374,.5244;-2.3345,-1.931,1.274;-1.5793,.3354,-.8689;1.9634,-3.1211,-.5456;4.6766,.8279,.9289;-5.2403,-2.8367,1.7192;-3.9099,-3.0413,2.8661;-4.4931,-1.4201,2.4683;4.3585,-3.3775,.0296;5.7102,-1.4435,.7598;-2.5978,5.2478,-.1221;-1.3204,5.1845,1.1279;-.8876,5.5101,-.5747;2.1663,2.1584,.5249; 0.2998757 0.2458616 0.1487444 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.54D-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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.420905413918 -989.420905414 1 9.853105981941e+02 -5.678649947182e+03 2.018527316170e+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 4.4465 278.83 0.5310 0.000 77 78 0.69102 -989.257498516 2 Singlet-A 4.8779 254.17 0.0220 0.000 76 78 0.49608 76 79 -0.10090 77 79 0.47375 3 Singlet-A 5.1197 242.17 0.1962 0.000 74 78 -0.16974 75 78 -0.14884 76 78 0.44244 76 80 -0.16465 77 79 -0.41487 77 80 -0.20277 4 Singlet-A 5.1657 240.01 0.0168 0.000 74 78 0.65804 74 80 -0.12809 76 78 0.12645 77 79 -0.11062 5 Singlet-A 5.4772 226.36 0.0347 0.000 75 78 0.66418 77 80 -0.17838 6 Singlet-A 5.5548 223.20 0.3174 0.000 76 79 -0.44902 77 79 -0.21483 77 80 0.46524 7 Singlet-A 5.5966 221.53 0.0008 0.000 77 81 0.68711 8 Singlet-A 5.8213 212.99 0.0003 0.000 73 78 0.63673 73 79 -0.23439 73 88 0.10249 9 Singlet-A 5.9623 207.95 0.3452 0.000 72 78 0.17055 73 78 0.10309 75 78 0.12695 75 79 -0.14690 76 78 0.12348 76 79 0.47253 77 80 0.39720 10 Singlet-A 6.0376 205.35 0.0094 0.000 77 82 0.68335 77 85 0.12506 PT11898.500S 2022-03-18T00:16:34.000 -19.16990 -19.11444 -19.10543 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1.82608 1.83622 1.85122 1.86804 1.87320 1.87696 1.87919 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93808 1.94973 1.96047 1.98388 1.99016 2.00831 2.01519 2.03003 2.04790 2.06100 2.06383 2.08657 2.09889 2.11632 2.11872 2.13641 2.14364 2.14720 2.17541 2.18620 2.19938 2.20792 2.21024 2.21658 2.23274 2.25137 2.27539 2.29666 2.30723 2.31512 2.33259 2.34372 2.35944 2.39145 2.39618 2.41660 2.42494 2.43333 2.44003 2.44207 2.46638 2.47948 2.48793 2.49695 2.52091 2.52332 2.53461 2.54267 2.54516 2.55127 2.55414 2.57094 2.58844 2.59662 2.61116 2.62336 2.62995 2.64105 2.65380 2.65748 2.67375 2.67554 2.70111 2.70866 2.71443 2.71942 2.72875 2.73493 2.74166 2.75228 2.76175 2.76880 2.77771 2.78817 2.79666 2.80695 2.81627 2.82190 2.82449 2.83104 2.84467 2.84903 2.86829 2.87527 2.87921 2.89034 2.90109 2.91197 2.92228 2.92699 2.94240 2.95977 2.96566 2.97080 2.98510 3.00045 3.01230 3.02878 3.04581 3.05161 3.07449 3.08525 3.12320 3.12856 3.20813 3.21496 3.25161 3.26490 3.30708 3.32257 3.35086 3.35434 3.36517 3.39893 3.41396 3.44032 3.46671 3.48835 3.52875 3.55063 3.57238 3.60868 3.63568 3.65122 3.67193 3.71539 3.75824 3.78359 3.79519 3.81633 3.82402 3.82790 3.85063 3.86828 3.87946 3.89900 3.90283 3.92174 3.93972 3.97007 3.97453 4.03707 4.04982 4.06582 4.10301 4.12041 4.12720 4.21918 4.22386 4.36007 4.46524 4.70608 4.78422 4.83944 4.88738 4.95500 4.97629 5.03977 5.09352 5.09702 5.18593 5.26281 5.33617 5.34852 5.43484 5.70800 5.82975 5.88760 23.62117 23.82111 23.85863 23.87726 23.88882 23.91413 23.91724 23.93878 23.95165 23.96694 23.98424 24.06205 24.09758 24.18613 35.52406 35.65023 35.70088 35.73142 49.92201 50.00620 50.05512 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 -0.438540 -0.144609 -0.402922 -0.150734 -0.238471 -0.282468 -0.623837 -0.179770 -0.148454 0.990433 -0.116130 0.357561 0.425752 -0.078302 -0.540746 -0.674791 -0.616809 -0.464569 -0.219073 0.236484 -0.127783 0.155228 0.158492 0.174694 0.179584 0.153578 0.154637 0.420741 0.179496 0.160402 0.143023 0.145471 0.142284 0.164678 0.165630 0.178952 0.173333 0.173173 0.414383 -0.00000 0.5810 2.2488 0.6344 2.4077 -102.1886 -125.8093 -126.8314 -4.1468 5.5825 -1.4927 16.0878 -7.5329 -8.5549 -4.1468 5.5825 -1.4927 42.5024 91.8707 -8.3206 -31.0275 -0.4024 4.3507 -15.4698 17.3341 1.4242 -5.0382 -4881.4666 -3687.6162 -638.6617 -32.0193 188.7560 -320.0362 -26.6102 19.2065 19.1111 -1404.2272 -1031.8168 -791.3133 42.5560 -7.7709 15.2089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA PAULAPLA 2022-03-18T00:00:00.000 0 Electronic spectrum benomyl CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209054 RMSD=3.525e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3775762683 -2.5406895889 0.7866073829 0 2.4832135933 2.9942739434 0.2781250378 0 0.3949344609 3.6641368754 -0.263172165 0 -0.7150509716 -0.3129523141 0.3407561561 0 1.3968142159 -1.1178316131 0.9900663972 0 -1.4549224566 1.6925754647 -0.2287987062 0 0.889737628 1.4501190581 0.2912835482 0 3.3184636333 -2.4483119059 0.1263488037 0 2.4050202337 -2.1268507191 1.3132287401 0 -2.1047298546 -0.4315213263 0.0870929598 0 2.5974849239 -3.0975913869 -1.0582172414 0 -2.5548320318 0.8469836525 -0.2711042158 0 -0.3420326365 1.0163227507 0.1368021824 0 0.1239456473 -1.4236136244 0.7232168898 0 -2.9944231661 -1.5011117158 0.140293243 0 -3.8798663254 1.1107751679 -0.5872762376 0 3.5403738382 -3.3993513445 -2.224827431 0 -4.3299422581 -1.2416164626 -0.1770714278 0 -4.7691433997 0.0382033942 -0.5352823452 0 1.1689216765 2.7662125243 0.0719049262 0 2.9361274094 4.3503230016 0.0836987122 0 4.1090327962 -3.1171929768 0.487703974 0 3.8141105197 -1.5262064057 -0.2022232461 0 2.9970186377 -1.7403484255 2.1467053649 0 1.8907098695 -3.0248046294 1.6577038826 0 2.1152154751 -4.0229788189 -0.7221964465 0 1.7930904213 -2.4383282443 -1.4030179934 0 1.6841822197 -0.148121641 0.8423386652 0 -2.6669855756 -2.4905657244 0.4146518064 0 -4.199593551 2.1091547687 -0.859851052 0 4.3416891656 -4.0812973467 -1.9200515606 0 3.006296965 -3.8650630774 -3.0589005631 0 4.0095385173 -2.4831927969 -2.5998589044 0 -5.0410174434 -2.0589992846 -0.1428400683 0 -5.8136831054 0.20025982 -0.7748916757 0 4.0043864408 4.328598652 0.2919596866 0 2.7585416672 4.6707001978 -0.9446371454 0 2.4304474506 5.0269279008 0.7752234303 0 -1.4215746609 2.6860571725 -0.4293243157 Gaussian 16 18-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3776,-2.5407,.7866;2.4832,2.9943,.2781;.3949,3.6641,-.2632;-.7151,-.313,.3408;1.3968,-1.1178,.9901;-1.4549,1.6926,-.2288;.8897,1.4501,.2913;3.3185,-2.4483,.1263;2.405,-2.1269,1.3132;-2.1047,-.4315,.0871;2.5975,-3.0976,-1.0582;-2.5548,.847,-.2711;-.342,1.0163,.1368;.1239,-1.4236,.7232;-2.9944,-1.5011,.1403;-3.8799,1.1108,-.5873;3.5404,-3.3994,-2.2248;-4.3299,-1.2416,-.1771;-4.7691,.0382,-.5353;1.1689,2.7662,.0719;2.9361,4.3503,.0837;4.109,-3.1172,.4877;3.8141,-1.5262,-.2022;2.997,-1.7403,2.1467;1.8907,-3.0248,1.6577;2.1152,-4.023,-.7222;1.7931,-2.4383,-1.403;1.6842,-.1481,.8423;-2.667,-2.4906,.4147;-4.1996,2.1092,-.8599;4.3417,-4.0813,-1.9201;3.0063,-3.8651,-3.0589;4.0095,-2.4832,-2.5999;-5.041,-2.059,-.1428;-5.8137,.2003,-.7749;4.0044,4.3286,.292;2.7585,4.6707,-.9446;2.4304,5.0269,.7752;-1.4216,2.6861,-.4293; 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 CONF23 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 1685.4278780293 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 -0.0363726750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251279 0.000000 6.340243 2.258900 0.000000 2.296843 4.601148 4.173013 0.000000 2.283502 4.312370 5.043966 2.351470 0.000000 4.484669 4.178553 2.703739 2.212226 4.185262 0.000000 4.216395 2.218953 2.335407 2.384579 2.709206 2.413856 0.000000 3.755687 5.508395 6.786809 4.568914 2.491771 6.329162 4.596050 0.000000 2.862068 5.225272 6.329378 3.737750 1.462543 5.644911 4.016860 1.531796 0.000000 2.814422 5.729031 4.810969 1.417608 3.680651 2.243619 3.542471 5.786192 4.971458 0.000000 3.544645 6.237763 7.155718 4.547992 3.091363 6.328952 5.041748 1.531199 2.569657 5.525440 0.000000 4.163595 5.504036 4.078914 2.259340 4.589832 1.388026 3.541908 6.746299 5.996160 1.401953 6.536481 0.000000 3.616054 3.451707 2.777412 1.395605 2.882059 1.352592 1.315029 5.040142 4.337029 2.281628 5.195491 2.256445 0.000000 1.226133 5.028119 5.189567 1.443523 1.336004 3.620745 3.005219 3.407522 2.458853 2.521090 3.477658 3.649676 2.552314 0.000000 2.889002 7.087453 6.191149 2.578264 4.489096 3.564538 4.880499 6.383567 5.560694 1.392267 5.937559 2.424054 3.656865 3.173331 0.000000 5.242784 6.692180 4.989852 3.592256 5.941217 2.519395 4.861702 8.061781 7.320788 2.446336 7.738748 1.387540 3.612406 4.916404 2.852248 0.000000 5.015613 6.947000 7.977139 5.849506 4.487285 7.407080 6.072401 2.545928 3.927611 6.783818 1.530058 7.681141 6.336289 4.926103 7.204213 8.836446 0.000000 4.270534 8.035488 6.811629 3.768024 5.845791 4.108272 5.891507 7.748954 6.954449 2.382773 7.225670 2.742646 4.593499 4.547610 1.397022 2.429935 8.413739 0.000000 5.261553 7.873796 6.315785 4.162502 6.456171 3.716845 5.890641 8.487043 7.718360 2.776165 8.023334 2.372149 4.583418 5.259567 2.444489 1.394248 9.149832 1.399697 0.000000 5.573658 1.349778 1.231909 3.619791 3.997594 2.850908 1.363148 5.640457 5.197200 4.576301 6.140209 4.203265 2.312857 4.367016 5.962229 5.353994 6.993779 6.808978 6.562875 0.000000 7.678591 1.442845 2.654964 5.928180 5.752539 5.142236 3.555557 6.809511 6.614197 6.948114 7.542551 6.523029 4.675972 6.454122 8.331502 7.576454 8.108752 9.172435 8.851481 2.373302 0.000000 4.533361 6.327499 7.768190 5.581858 3.406750 7.389509 5.591313 1.096804 2.136803 6.781163 2.162183 7.790865 6.084494 4.336427 7.293250 9.102407 2.785824 8.670410 9.477607 6.590266 7.569856 0.000000 4.424613 4.736746 6.215637 4.720182 2.726105 6.174461 4.201669 1.097226 2.154740 6.026169 2.163829 6.797073 4.883945 3.805822 6.817190 8.142433 2.770294 8.149063 8.731011 5.049458 5.948630 1.759039 0.000000 3.725359 5.115881 6.464272 4.367880 2.070264 6.103095 4.249977 2.164805 1.092945 5.655340 3.503322 6.585069 4.773700 3.221985 6.322998 7.930644 4.707210 7.702794 8.406520 5.287327 6.430862 2.425812 2.496189 0.000000 2.477559 6.203516 7.118219 3.984782 2.079956 6.083241 4.784767 2.171606 1.090642 5.015523 2.807322 6.202732 4.860966 2.560964 5.337481 7.445972 4.235059 6.726267 7.651461 6.047447 7.613337 2.509660 3.066691 1.764333 0.000000 3.269202 7.097739 7.890616 4.785872 3.447872 6.756988 5.699451 2.155785 2.796828 5.600130 1.096283 6.762349 5.671905 3.579256 5.762995 7.893962 2.162842 7.040824 7.995157 6.900666 8.451955 2.501922 3.064390 3.770753 2.590498 0.000000 3.084920 5.728497 6.363503 3.721390 2.761811 5.384491 4.336672 2.160052 2.801691 4.630411 1.095703 5.565872 4.343318 2.887311 5.116686 6.741217 2.156835 6.358191 7.067467 5.445386 7.042915 3.065824 2.521586 3.812762 3.117932 1.754537 0.000000 3.158850 3.291115 4.173443 2.456639 1.022126 3.793347 1.867934 2.911081 2.157942 3.873831 3.625687 4.494356 2.441159 2.018764 4.920650 5.881093 4.839778 6.197146 6.601361 3.058170 4.730635 3.849812 2.743505 2.441331 2.997128 4.200962 3.209133 0.000000 2.319969 7.525069 6.907616 2.925322 4.327813 4.402476 5.309849 5.992538 5.163814 2.159419 5.500225 3.409117 4.216737 3.003814 1.077732 3.929961 6.806178 2.162276 3.422881 6.516546 8.848851 6.805323 6.581423 5.970241 4.754280 5.148802 4.816527 4.960103 0.000000 6.240168 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5.072208 9.540611 8.576589 8.702478 8.908453 7.400212 11.081958 10.704011 0.000000 8.052117 2.093169 2.657857 6.209257 6.253357 5.209120 3.923273 7.220863 7.171446 7.123801 7.770791 6.580759 4.912998 6.845692 8.506759 7.541169 8.208281 9.262357 8.848369 2.680918 1.091629 8.032852 6.329854 7.121433 8.169829 8.720287 7.188915 5.250579 9.086679 7.415143 8.947360 8.797201 7.448687 10.332708 9.669369 1.788389 0.000000 8.071800 2.093221 2.660597 6.212668 6.234791 5.217477 3.924480 7.555714 7.174026 7.129939 8.330499 6.589366 4.917233 6.850704 8.511619 7.550677 9.013014 9.268462 8.856574 2.682711 1.091656 8.320278 6.768567 6.928058 8.117911 9.178369 7.802628 5.229011 9.089915 7.425922 9.689021 9.700496 8.383712 10.338085 9.678082 1.788433 1.786747 0.000000 5.466928 3.980308 2.069771 3.175887 4.942424 1.014065 2.718268 7.009885 6.390884 3.233061 7.070993 2.165986 2.067347 4.539425 4.508958 2.923980 8.054624 4.893757 4.269493 2.639759 4.692818 8.068846 6.723625 6.764094 6.923934 7.589850 6.127110 4.392655 5.390804 2.869766 9.013022 8.332940 7.805726 5.974780 5.058579 5.714827 4.655935 4.665692 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-2.529,-.9187;-1.4982,3.5498,-.1672;.6872,3.6011,.4023;.6781,-.4988,-.3757;-1.5654,-.6688,-1.0591;1.9299,1.2029,.281;-.3858,1.6315,-.2485;-3.7869,-1.4599,-.2539;-2.8066,-1.3499,-1.4258;1.9798,-1.0025,-.1279;-3.284,-2.3306,.9008;2.7571,.0884,.2858;.6792,.872,-.1136;-.4273,-1.3212,-.8063;2.5449,-2.271,-.2282;4.1001,-.0329,.6129;-4.287,-2.4128,2.0534;3.8968,-2.3994,.0998;4.6639,-1.3042,.5136;-.2983,2.9633,.0284;-1.5666,4.9685,.0866;-4.7256,-1.8718,-.644;-4.0163,-.4523,.1149;-3.2611,-.7817,-2.2414;-2.5525,-2.3387,-1.8095;-3.0684,-3.3374,.5244;-2.3345,-1.931,1.274;-1.5793,.3354,-.8689;1.9634,-3.1211,-.5456;4.6766,.8279,.9289;-5.2403,-2.8367,1.7192;-3.9099,-3.0413,2.8661;-4.4931,-1.4201,2.4683;4.3585,-3.3775,.0296;5.7102,-1.4435,.7598;-2.5978,5.2478,-.1221;-1.3204,5.1845,1.1279;-.8876,5.5101,-.5747;2.1663,2.1584,.5249; 0.2998757 0.2458616 0.1487444 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.03D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.95D-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= 1084 1084 1084 1084 1084 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426128348961 -989.489252860177 -0.063124511216 -989.489287734214 -0.000034874037 -989.489559832608 -0.000272098394 -989.489585198431 -0.000025365823 -989.489589484232 -0.000004285801 -989.489589778204 -0.000000293972 -989.489589798565 -0.000000020360 -989.489589802083 -0.000000003518 -989.489589802157 -0.000000000074 -989.489589802214 -0.000000000057 -989.489589802 11 9.850117200668e+02 -5.678735905044e+03 2.018843467771e+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. PT10266.800S 2022-03-18T00:38:00.000 -19.16916 -19.11213 -19.10397 -14.39564 -14.37809 -14.33765 -14.31192 -10.32520 -10.31997 -10.31513 -10.23114 -10.22977 -10.21539 -10.19973 -10.18635 -10.18398 -10.18040 -10.17800 -10.16031 -10.15618 -10.14903 -1.11290 -1.08090 -1.04712 -1.01864 -0.94672 -0.92954 -0.91989 -0.85945 -0.79175 -0.76442 -0.76016 -0.73481 -0.72343 -0.69199 -0.65275 -0.64157 -0.62749 -0.59395 -0.59000 -0.57923 -0.55037 -0.54431 -0.54031 -0.52203 -0.50686 -0.48805 -0.48566 -0.48099 -0.46382 -0.45598 -0.45404 -0.44979 -0.44368 -0.43743 -0.43168 -0.41795 -0.41760 -0.41016 -0.38178 -0.37952 -0.37130 -0.36925 -0.36510 -0.36241 -0.34619 -0.33814 -0.33293 -0.32504 -0.32330 -0.31343 -0.30545 -0.29452 -0.28023 -0.27014 -0.25234 -0.23104 -0.04520 -0.02210 -0.00398 -0.00039 0.01256 0.01541 0.02091 0.02400 0.02813 0.03031 0.03943 0.04161 0.04413 0.04658 0.05195 0.05376 0.05539 0.06260 0.06545 0.06782 0.07230 0.07640 0.07831 0.08005 0.08320 0.08671 0.08949 0.09688 0.10107 0.10337 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1.16075 1.16530 1.16988 1.17384 1.17832 1.18304 1.18490 1.19344 1.19859 1.20097 1.21099 1.21185 1.21405 1.22101 1.22347 1.22933 1.23420 1.24133 1.24378 1.24622 1.25118 1.25823 1.26355 1.26588 1.27400 1.27967 1.28153 1.29186 1.29477 1.29899 1.30161 1.30595 1.31497 1.32041 1.32413 1.33582 1.33737 1.34019 1.34237 1.35242 1.36017 1.36349 1.36603 1.36767 1.37414 1.37693 1.38194 1.38624 1.39234 1.39499 1.40591 1.41051 1.41649 1.42748 1.43160 1.43764 1.44060 1.44222 1.44999 1.45365 1.45459 1.46208 1.46891 1.47650 1.47916 1.48725 1.48809 1.49078 1.49779 1.50099 1.50997 1.51596 1.52593 1.52758 1.53096 1.53704 1.55072 1.56022 1.56667 1.57070 1.57935 1.59336 1.59878 1.60774 1.62342 1.63392 1.63483 1.64259 1.65046 1.66550 1.66885 1.67209 1.67961 1.69500 1.71196 1.72122 1.72524 1.74684 1.75082 1.76309 1.76907 1.78003 1.78503 1.79308 1.79889 1.81243 1.82011 1.83569 1.84286 1.85209 1.87062 1.87339 1.88322 1.89527 1.89964 1.90289 1.91513 1.92134 1.93600 1.94617 1.95244 1.95749 1.96144 1.96578 1.97638 1.98292 1.98551 1.99193 2.00970 2.01695 2.01749 2.02214 2.02723 2.03259 2.04541 2.05345 2.05745 2.07094 2.07875 2.09024 2.10037 2.10248 2.11497 2.12331 2.13076 2.13996 2.14576 2.16509 2.17438 2.18129 2.20819 2.21251 2.22098 2.23335 2.25328 2.27644 2.29453 2.30862 2.31378 2.31987 2.33733 2.34977 2.36924 2.37621 2.38656 2.39576 2.40590 2.41976 2.42392 2.42754 2.44298 2.46192 2.47246 2.47922 2.49656 2.51782 2.54417 2.54891 2.55344 2.57916 2.59290 2.59604 2.60459 2.61809 2.62773 2.64258 2.68068 2.68952 2.70128 2.72056 2.72310 2.74019 2.74573 2.75405 2.75969 2.77246 2.77836 2.78756 2.79587 2.79721 2.80905 2.81401 2.82884 2.83336 2.84740 2.84930 2.85971 2.86314 2.87184 2.87348 2.89266 2.89480 2.89846 2.90079 2.90378 2.91703 2.92418 2.92800 2.93173 2.93555 2.93872 2.95511 2.96197 2.96829 2.97184 2.98158 2.98413 3.00722 3.02009 3.03397 3.04161 3.04451 3.05219 3.05626 3.06743 3.07994 3.08771 3.09169 3.10104 3.10390 3.13748 3.14169 3.15089 3.15796 3.17443 3.18723 3.19418 3.19757 3.20462 3.21076 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7.21842 7.22079 7.24657 7.24993 7.26015 7.27914 7.29354 7.31700 7.31784 7.33952 7.35711 7.36830 7.37236 7.37920 7.38416 7.39010 7.40612 7.42762 7.43190 7.47647 7.49001 7.50426 7.50821 7.53032 7.55889 7.57823 7.59553 7.63409 7.64793 7.66426 7.69888 7.71816 7.77480 7.83076 7.85138 7.88104 7.91948 7.93276 7.94381 7.95372 7.96187 7.97434 8.00188 8.02973 8.05246 8.08303 8.09665 8.16668 8.16933 8.19171 8.22326 8.23156 8.23984 8.27531 8.29775 8.35295 8.37671 8.38712 8.41215 8.53267 8.53483 8.56960 8.66491 8.67833 9.37779 10.36635 10.38299 10.41938 10.46775 10.52796 10.59368 10.62638 10.68372 10.74186 10.78360 10.87204 10.96714 11.06619 11.16518 11.19960 11.34612 11.36591 11.52623 11.54749 11.87982 14.37311 14.40710 14.42251 14.46064 14.51875 14.52167 14.53733 14.65737 14.68366 14.79249 14.89667 14.98588 15.07320 15.11830 15.20529 24.11355 24.24529 24.30494 24.38191 24.49427 24.54222 24.93819 25.03416 25.14204 25.19141 25.26364 25.39548 25.42809 25.80481 36.07484 36.19914 36.24798 36.38594 50.21908 50.46508 50.48634 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 -0.829129 -0.547939 -0.769014 -1.002747 -0.698761 -1.004027 -1.100604 -0.189374 0.006248 0.399654 -0.281147 0.189143 1.528707 1.015717 0.027389 0.130225 -0.530801 -0.469814 -0.249742 1.126503 -0.010307 0.149141 0.169340 0.139826 0.175635 0.165638 0.189787 0.356243 0.189827 0.167922 0.152758 0.145000 0.153903 0.153120 0.154085 0.157263 0.161983 0.161781 0.316567 -0.00000 0.4261 2.1849 0.5725 2.2985 -102.3899 -126.1741 -126.3795 -4.0696 5.5521 -1.6039 15.9246 -7.8596 -8.0650 -4.0696 5.5521 -1.6039 39.6940 87.9899 -8.7459 -31.4219 1.3954 3.5880 -14.9927 17.3552 0.9240 -4.8563 -4895.4703 -3707.9327 -637.3104 -29.7129 185.7656 -310.6108 -27.6377 20.0952 19.4582 -1405.6091 -1030.7771 -790.2589 42.3793 -6.3217 14.3137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA PAULAPLA 2022-03-18T00:00:00.000 0 Single Point benomyl CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4895898 RMSD=3.603e-09 Dipole=0.0732797,0.881774,-0.1867221 Quadrupole=12.1092097,-6.1172233,-5.9919865,-2.2522415,4.2073376,0.0151066 PG=C01 [X(C14H18N4O3)] 0 -0.3775762683 -2.5406895889 0.7866073829 0 2.4832135933 2.9942739434 0.2781250378 0 0.3949344609 3.6641368754 -0.263172165 0 -0.7150509716 -0.3129523141 0.3407561561 0 1.3968142159 -1.1178316131 0.9900663972 0 -1.4549224566 1.6925754647 -0.2287987062 0 0.889737628 1.4501190581 0.2912835482 0 3.3184636333 -2.4483119059 0.1263488037 0 2.4050202337 -2.1268507191 1.3132287401 0 -2.1047298546 -0.4315213263 0.0870929598 0 2.5974849239 -3.0975913869 -1.0582172414 0 -2.5548320318 0.8469836525 -0.2711042158 0 -0.3420326365 1.0163227507 0.1368021824 0 0.1239456473 -1.4236136244 0.7232168898 0 -2.9944231661 -1.5011117158 0.140293243 0 -3.8798663254 1.1107751679 -0.5872762376 0 3.5403738382 -3.3993513445 -2.224827431 0 -4.3299422581 -1.2416164626 -0.1770714278 0 -4.7691433997 0.0382033942 -0.5352823452 0 1.1689216765 2.7662125243 0.0719049262 0 2.9361274094 4.3503230016 0.0836987122 0 4.1090327962 -3.1171929768 0.487703974 0 3.8141105197 -1.5262064057 -0.2022232461 0 2.9970186377 -1.7403484255 2.1467053649 0 1.8907098695 -3.0248046294 1.6577038826 0 2.1152154751 -4.0229788189 -0.7221964465 0 1.7930904213 -2.4383282443 -1.4030179934 0 1.6841822197 -0.148121641 0.8423386652 0 -2.6669855756 -2.4905657244 0.4146518064 0 -4.199593551 2.1091547687 -0.859851052 0 4.3416891656 -4.0812973467 -1.9200515606 0 3.006296965 -3.8650630774 -3.0589005631 0 4.0095385173 -2.4831927969 -2.5998589044 0 -5.0410174434 -2.0589992846 -0.1428400683 0 -5.8136831054 0.20025982 -0.7748916757 0 4.0043864408 4.328598652 0.2919596866 0 2.7585416672 4.6707001978 -0.9446371454 0 2.4304474506 5.0269279008 0.7752234303 0 -1.4215746609 2.6860571725 -0.4293243157