Gaussian 16 GINC-GASCONES PAULAPLA Optimization benomyl CONF27 octanol EM64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266901/Gau-40939.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266901/" 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 CONF27 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 1.2158 1.3295 1.4225 1.22 1.4041 1.3823 1.4271 1.4489 1.3281 1.0199 1.3771 1.3415 1.0106 1.3038 1.3575 1.5228 1.523 1.0937 1.0955 1.0928 1.0891 1.3935 1.387 1.5211 1.0943 1.0936 1.3813 1.3902 1.0767 1.3871 1.0816 1.091 1.092 1.0919 1.392 1.0817 1.0817 1.0908 1.0871 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1074 108.7154 123.3811 127.845 123.5034 118.4824 117.1906 110.8078 127.1055 122.0862 119.6748 113.868 107.7192 109.323 109.8176 109.8132 105.9832 111.1001 109.2754 109.1692 109.7875 110.4579 106.9522 106.2591 133.6009 120.1366 112.574 109.3454 109.7883 109.6454 109.0645 106.2235 107.0886 130.1448 122.7662 107.1288 122.9068 129.9643 118.3948 126.2222 115.38 117.3724 122.4296 120.198 116.9866 121.2043 121.8091 111.3745 111.3031 111.5734 107.4011 107.4769 107.4935 121.9825 118.6087 119.4088 120.7553 119.4901 119.7546 122.5981 109.5598 127.8421 111.9324 105.9122 111.8841 108.9079 109.1792 108.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.2563 179.6741 61.8014 -179.6411 -61.1136 -0.0646 -179.373 -177.4788 3.2129 -0.0272 -179.9354 177.2383 -2.6699 5.5048 -173.8971 -171.3933 9.2047 125.8789 -112.8321 3.8214 -43.4232 77.8658 -165.4807 7.4296 -173.2226 176.8597 -3.7924 -0.1533 179.592 179.6047 -0.65 0.1122 -179.9884 -179.6601 0.2394 178.4713 -1.4142 -178.9889 0.9368 -62.5705 176.4412 58.7346 175.3856 54.3973 -63.3092 60.6546 -60.3337 -178.0402 179.5576 -58.3127 57.8552 -59.564 62.5657 178.7336 56.5999 178.7296 -65.1025 0.1294 -179.6391 179.5502 -0.2183 179.4042 -0.6188 0.172 -179.851 179.7646 -60.4126 59.6622 57.8046 177.6274 -62.2978 -58.1229 61.6999 -178.2253 -179.6315 0.3415 0.079 -179.948 -0.0007 179.9402 -179.9783 -0.0374 0.096 -179.9376 -179.8769 0.0895 -0.1372 179.8965 179.9224 -0.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1703.2862550515 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= 7.25D-07 NBFU= 568 Berny optimization. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00378 0.00416 0.00473 0.00525 0.00914 0.01278 0.01502 0.01751 0.02012 0.02069 0.02134 0.02199 0.02209 0.02229 0.02233 0.02256 0.02291 0.02302 0.02448 0.02588 0.02641 0.02820 0.03161 0.03541 0.03624 0.04656 0.04879 0.04961 0.05407 0.05529 0.05555 0.05581 0.08420 0.08646 0.09623 0.10182 0.10741 0.12260 0.12308 0.12508 0.13051 0.14282 0.15639 0.15958 0.15994 0.16000 0.16001 0.16005 0.16010 0.16022 0.16085 0.16131 0.16168 0.21243 0.21693 0.21921 0.22005 0.22644 0.23231 0.23575 0.24485 0.24527 0.24874 0.25174 0.25749 0.26520 0.28670 0.29935 0.30334 0.31355 0.34039 0.34161 0.34305 0.34362 0.34428 0.34546 0.34582 0.34615 0.34685 0.34712 0.35080 0.35187 0.35223 0.35720 0.35790 0.35840 0.35891 0.36260 0.36634 0.39124 0.40036 0.43140 0.43717 0.44575 0.45668 0.46173 0.46740 0.47143 0.48106 0.48296 0.49512 0.51301 0.54330 0.54924 0.59518 0.62207 0.82758 0.95797 0.97609 0.98904 -1.66085184e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31707 2.55069 2.72663 2.32794 2.67890 2.63734 2.72780 2.76379 2.52466 1.93152 2.62297 2.55602 1.91631 2.48504 2.57601 2.89468 2.89355 2.07266 2.07345 2.06536 2.06102 2.64930 2.63101 2.89139 2.07167 2.07057 2.62207 2.63999 2.03662 2.63475 2.04692 2.06820 2.07018 2.07013 2.64504 2.04834 2.04819 2.06292 2.05713 2.06288 2.03063 1.89181 2.15653 2.23475 2.14481 2.08604 2.04452 1.93442 2.23554 2.11323 2.08451 1.99066 1.87817 1.90183 1.91310 1.91495 1.86039 1.96568 1.87326 1.88887 1.91994 1.93172 1.88148 1.85893 2.32385 2.10039 1.96420 1.90490 1.91133 1.91592 1.90830 1.85603 1.86855 2.27555 2.13908 1.87107 2.15005 2.26206 2.06798 2.19917 2.01598 2.04825 2.11868 2.11625 2.04243 2.11116 2.12960 1.94365 1.93907 1.94060 1.87964 1.87977 1.87819 2.12698 2.07132 2.08489 2.10924 2.08451 2.08944 2.12957 1.91563 2.23799 1.93021 1.83745 1.93016 1.92386 1.91718 1.92380 -0.00055 -3.14156 1.06550 -3.13991 -1.06222 -0.00007 -3.13492 -3.12744 0.02090 -0.00048 -3.14039 3.12606 -0.01385 0.04701 -3.08431 -3.07744 0.07442 1.77367 -2.39387 -0.36757 -1.22995 0.88570 2.91199 0.07711 -3.07563 3.08381 -0.06894 -0.00091 3.13715 -3.14047 -0.00242 0.00086 3.14063 3.14059 -0.00283 -3.14113 0.00255 -3.13637 0.00586 -1.12991 3.06446 0.98711 3.02699 0.93817 -1.13918 1.01624 -1.07258 3.13325 3.13800 -1.01365 1.01163 -1.03826 1.09327 3.11855 0.99902 3.13055 -1.12736 0.00057 -3.13782 3.13647 -0.00193 3.13599 -0.00623 0.00188 -3.14033 3.13855 -1.04935 1.04206 1.01325 3.10854 -1.08323 -1.01655 1.07874 -3.11303 -3.13717 0.00309 0.00040 3.14066 -0.00045 3.14128 -3.14142 0.00032 0.00106 -3.14151 -3.13919 0.00143 -0.00106 3.14151 3.14040 -0.00022 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00011 0.00011 0.00019 0.00019 0.00019 0.00002 0.00000 -0.00006 -0.00007 -0.00006 -0.00004 -0.00001 0.00000 0.00008 -0.00002 0.00004 -0.00006 -0.00003 0.00008 -0.00010 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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-0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 2.31707 2.55069 2.72661 2.32795 2.67890 2.63733 2.72783 2.76380 2.52466 1.93153 2.62298 2.55603 1.91631 2.48505 2.57600 2.89468 2.89355 2.07266 2.07345 2.06536 2.06102 2.64930 2.63101 2.89139 2.07167 2.07057 2.62207 2.63999 2.03662 2.63475 2.04692 2.06820 2.07018 2.07013 2.64504 2.04834 2.04819 2.06292 2.05713 2.06288 2.03063 1.89181 2.15653 2.23475 2.14480 2.08603 2.04451 1.93441 2.23555 2.11322 2.08450 1.99066 1.87816 1.90183 1.91310 1.91495 1.86040 1.96567 1.87326 1.88887 1.91993 1.93173 1.88149 1.85893 2.32384 2.10039 1.96420 1.90491 1.91133 1.91592 1.90830 1.85603 1.86855 2.27555 2.13908 1.87108 2.15005 2.26206 2.06798 2.19919 2.01596 2.04825 2.11869 2.11625 2.04243 2.11116 2.12960 1.94365 1.93906 1.94059 1.87964 1.87977 1.87820 2.12698 2.07132 2.08489 2.10924 2.08451 2.08943 2.12956 1.91562 2.23800 1.93021 1.83745 1.93017 1.92386 1.91717 1.92381 -0.00058 -3.14158 1.06569 -3.13972 -1.06202 -0.00004 -3.13491 -3.12750 0.02081 -0.00052 -3.14038 3.12612 -0.01374 0.04733 -3.08398 -3.07723 0.07464 1.77372 -2.39382 -0.36752 -1.22958 0.88606 2.91236 0.07721 -3.07555 3.08359 -0.06916 -0.00093 3.13714 -3.14046 -0.00239 0.00090 3.14062 3.14059 -0.00288 -3.14118 0.00256 -3.13631 0.00591 -1.12992 3.06446 0.98710 3.02698 0.93817 -1.13919 1.01622 -1.07259 3.13324 3.13805 -1.01360 1.01169 -1.03822 1.09331 3.11860 0.99907 3.13060 -1.12729 0.00057 -3.13783 3.13648 -0.00193 3.13599 -0.00623 0.00187 -3.14035 3.13856 -1.04934 1.04207 1.01326 3.10855 -1.08322 -1.01655 1.07874 -3.11303 -3.13718 0.00307 0.00042 3.14067 -0.00044 3.14129 -3.14140 0.00033 0.00105 -3.14151 -3.13919 0.00144 -0.00106 3.14151 3.14041 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001610 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.621204e-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 1.4429 1.2319 1.4176 1.3956 1.4435 1.4625 1.336 1.0221 1.388 1.3526 1.0141 1.315 1.3632 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 1.0944 1.0955 1.0955 1.3997 1.0839 1.0839 1.0916 1.0886 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3467 108.3926 123.5599 128.0417 122.8886 119.5212 117.1422 110.8338 128.0868 121.0793 119.4334 114.0563 107.611 108.9669 109.6126 109.7185 106.5925 112.6252 107.3301 108.2245 110.0044 110.6793 107.8011 106.5091 133.1465 120.3433 112.5406 109.143 109.5113 109.7744 109.3377 106.3426 107.0599 130.3792 122.5605 107.2046 123.1889 129.6064 118.4867 126.0034 115.507 117.356 121.3917 121.2523 117.0225 120.9605 122.0169 111.3629 111.1004 111.1879 107.6953 107.7028 107.6126 121.8669 118.6777 119.4553 120.8506 119.4336 119.7158 122.0153 109.7573 128.2274 110.5929 105.2782 110.5901 110.229 109.8461 110.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316 -179.9979 61.0485 -179.9034 -60.8605 -0.004 -179.6176 -179.1889 1.1975 -0.0273 -179.9309 179.1103 -0.7934 2.6938 -176.718 -176.3242 4.264 101.6239 -137.1584 -21.0605 -70.4707 50.747 166.8449 4.4184 -176.2207 176.6891 -3.95 -0.052 179.7452 -179.9359 -0.1387 0.0493 179.9447 179.9426 -0.1621 -179.9733 0.1461 -179.7007 0.3356 -64.739 175.5805 56.5573 173.4337 53.7531 -65.27 58.226 -61.4546 179.5223 179.7944 -58.0777 57.9622 -59.4882 62.6398 178.6796 57.2395 179.3674 -64.5928 0.0329 -179.7838 179.7063 -0.1104 179.6787 -0.3572 0.108 -179.9279 179.8254 -60.1236 59.7056 58.0552 178.1062 -62.0646 -58.244 61.8071 -178.3637 -179.7469 0.1769 0.0231 179.9468 -0.0257 179.9822 -179.9899 0.0181 0.0608 -179.995 -179.8621 0.0821 -0.0605 179.9955 179.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364694518 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.169926 0.000000 6.272573 2.236850 0.000000 2.272663 4.552051 4.138863 0.000000 2.269422 4.252225 4.989312 2.329254 0.000000 4.436634 4.147280 2.694009 2.191509 4.144827 0.000000 4.164344 2.195158 2.315877 2.359856 2.673633 2.397207 0.000000 4.056855 4.894281 6.351117 4.597849 2.450925 6.192683 4.255927 0.000000 2.858874 5.119447 6.236188 3.704265 1.448924 5.583663 3.948495 1.522828 0.000000 2.781824 5.677114 4.782143 1.404116 3.644098 2.228443 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3.592255 5.941231 2.519376 4.861685 8.061990 7.320786 2.446337 7.739189 1.387538 3.612397 4.916370 2.852240 0.000000 5.014334 6.953276 7.981672 5.849810 4.487281 7.409272 6.075964 2.545944 3.927625 6.783291 1.530057 7.681846 6.338475 4.925772 7.202035 8.836791 0.000000 4.270477 8.035530 6.811527 3.768042 5.845838 4.108264 5.891526 7.748120 6.954384 2.382782 7.224132 2.742642 4.593514 4.547597 1.397022 2.429928 8.411575 0.000000 5.261520 7.873790 6.315661 4.162514 6.456205 3.716833 5.890642 8.486706 7.718327 2.776175 8.022750 2.372149 4.583424 5.259546 2.444487 1.394247 9.148850 1.399694 0.000000 5.573768 1.349766 1.231895 3.619819 3.997651 2.850889 1.363164 5.642868 5.197470 4.576311 6.144086 4.203244 2.312860 4.367066 5.962249 5.353950 6.998606 6.808977 6.562848 0.000000 7.678827 1.442869 2.654850 5.928227 5.752727 5.142126 3.555600 6.813062 6.614732 6.948098 7.547988 6.522921 4.675957 6.454276 8.331502 7.576279 8.116014 9.172370 8.851342 2.373264 0.000000 4.532863 6.330227 7.770011 5.582036 3.406782 7.390389 5.592826 1.096805 2.136822 6.781032 2.162170 7.791185 6.085405 4.336350 7.292533 9.102596 2.785950 8.669715 9.477334 6.592269 7.572999 0.000000 4.423878 4.740911 6.218301 4.720354 2.726098 6.175661 4.203975 1.097223 2.154726 6.025924 2.163834 6.797455 4.885224 3.805594 6.816200 8.142635 2.770198 8.148112 8.730597 5.052483 5.953182 1.759033 0.000000 3.725567 5.114732 6.463406 4.367779 2.070226 6.102639 4.249176 2.164802 1.092944 5.655412 3.503321 6.584899 4.773215 3.222044 6.323398 7.930546 4.707227 7.703175 8.406678 5.286369 6.429730 2.425802 2.496199 0.000000 2.477669 6.203502 7.118060 3.984758 2.079961 6.083129 4.784668 2.171599 1.090645 5.015523 2.807293 6.202665 4.860877 2.561036 5.337574 7.445914 4.235125 6.726344 7.651470 6.047338 7.613361 2.509696 3.066677 1.764331 0.000000 3.268465 7.101876 7.893805 4.786585 3.448208 6.758929 5.702188 2.155769 2.796946 5.600238 1.096282 6.763331 5.673861 3.579450 5.761820 7.894693 2.162840 7.039727 7.994964 6.904053 8.456584 2.501784 3.064380 3.770801 2.590592 0.000000 3.083257 5.733971 6.367635 3.721773 2.761826 5.386713 4.340293 2.160054 2.801568 4.629905 1.095700 5.566632 4.345659 2.886847 5.114530 6.741610 2.156832 6.356193 7.066622 5.449877 7.048897 3.065813 2.521711 3.812689 3.117675 1.754531 0.000000 3.158865 3.291269 4.173527 2.456720 1.022118 3.793441 1.868017 2.912017 2.157994 3.873925 3.627109 4.494448 2.441251 2.018795 4.920760 5.881188 4.841203 6.197260 6.601472 3.058272 4.730825 3.850468 2.744604 2.440773 2.997022 4.202295 3.210767 0.000000 2.319857 7.525188 6.907560 2.925347 4.327873 4.402479 5.309896 5.991144 5.163713 2.159422 5.497579 3.409110 4.216769 3.003815 1.077731 3.929952 6.802838 2.162273 3.422877 6.516588 8.848911 6.804172 6.579920 5.970873 4.754458 5.146571 4.813170 4.960212 0.000000 6.240158 6.836460 4.886940 4.410221 6.719784 2.846901 5.259313 8.847213 8.141695 3.426395 8.565429 2.155210 4.131369 5.803372 3.935313 1.083182 9.598656 3.422104 2.172224 5.488177 7.538432 9.908210 8.824819 8.697428 8.353793 8.804536 7.543379 6.527840 5.013041 0.000000 5.289386 7.652954 8.450747 6.166835 5.150997 7.670838 6.633964 3.500076 4.743260 6.913947 2.181485 7.804966 6.729622 5.345108 7.196917 8.848618 1.094443 8.304581 9.057759 7.565465 8.804440 3.788661 3.779337 5.622536 4.919031 2.505737 2.499961 5.549917 6.788751 9.616688 0.000000 5.540887 6.380077 7.509193 5.973161 4.645058 7.276569 5.797043 2.812787 4.244268 6.985727 2.178999 7.720717 6.220726 5.220820 7.582160 8.899928 1.095494 8.769969 9.362583 6.544631 7.427876 3.153934 2.588987 4.909966 4.786451 3.079770 2.519252 4.766728 7.321867 9.566637 1.768267 0.000000 5.653374 7.644193 8.853452 6.699762 5.091489 8.356497 6.887996 2.810859 4.245584 7.674673 2.180074 8.636033 7.223646 5.642481 8.043190 9.815085 1.095467 9.287981 10.093588 7.809473 8.786166 2.604052 3.123401 4.881241 4.463827 2.529018 3.076047 5.493251 7.553891 10.602871 1.768330 1.768160 0.000000 4.779422 9.073466 7.894096 4.690064 6.604212 5.190540 6.904820 8.371667 7.587280 3.365024 7.760692 3.826523 5.622851 5.275461 2.140080 3.404886 8.928393 1.083935 2.150858 7.867157 10.235452 9.231568 8.870000 8.364365 7.226705 7.441613 6.956870 7.060591 2.476497 4.312260 8.744123 9.384187 9.758750 0.000000 6.285059 8.817787 7.127780 5.244448 7.539513 4.639381 6.901786 9.550706 8.793302 3.859868 9.038349 3.360380 5.606791 6.335336 3.417670 2.145664 10.125975 2.153577 1.083854 7.487145 9.721931 10.538182 9.797651 9.483331 8.699222 8.983374 8.074941 7.678313 4.307814 2.501269 9.975561 10.343788 11.079535 2.469980 0.000000 8.071458 2.093221 2.660151 6.212272 6.234946 5.216703 3.924271 7.559103 7.174486 7.129331 8.335358 6.588560 4.916762 6.850468 8.511021 7.549717 9.019661 9.267708 8.855665 2.682430 1.091648 8.323311 6.773191 6.927184 8.117559 9.182296 7.807935 5.229317 9.089444 7.424840 9.707920 8.391448 9.695008 10.337346 9.677093 0.000000 8.163295 2.023528 3.711745 6.619757 6.078963 6.084664 4.241160 6.817635 6.729263 7.747454 7.684042 7.447239 5.466909 6.952368 9.110082 8.560777 8.148975 10.035376 9.801291 3.244870 1.088587 7.452785 5.883971 6.424289 7.772224 8.627595 7.324647 5.072451 9.540778 8.576390 8.917708 7.409771 8.709983 11.081998 10.703900 1.788441 0.000000 8.052739 2.093171 2.658010 6.209579 6.253446 5.209514 3.923451 7.224126 7.171898 7.124189 7.776334 6.581167 4.913291 6.846061 8.507154 7.541585 8.215620 9.262768 8.848790 2.681056 1.091627 8.035732 6.333666 7.120114 8.170092 8.725282 7.195098 5.250554 9.087064 7.415547 8.805820 7.456761 8.953852 10.333120 9.669787 1.786751 1.788389 0.000000 5.466965 3.980268 2.069678 3.175897 4.942453 1.014067 2.718271 7.011255 6.391011 3.233057 7.073407 2.165970 2.067353 4.539418 4.508948 2.923938 8.057526 4.893731 4.269457 2.639740 4.692655 8.070001 6.725225 6.763539 6.923816 7.592197 6.129921 4.392767 5.390802 2.869710 8.336550 7.808549 9.015571 5.974756 5.058532 4.664864 5.714699 4.656286 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996750 0.2459417 0.1487117 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 -9.20957842e-02 1.03861181e+00 1.05608703e-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 -0.007480738 -0.017347625 -0.000600314 0.013144101 -0.004706160 0.003346261 -0.009516396 0.015698301 -0.005144664 -0.000214907 -0.003717527 0.001035240 0.003724609 0.002196979 0.002547053 -0.003362118 0.010196615 -0.002681711 0.008009626 -0.001754685 0.002094506 0.002758449 0.000137795 0.001256365 0.003200275 -0.005638081 0.003067994 -0.003925806 -0.003136081 0.000032275 -0.001677345 -0.000036520 -0.001772242 -0.004690137 0.001956529 -0.001382367 0.002321386 0.000639607 0.000275251 0.004982479 0.006129851 0.001156527 -0.000007755 -0.005633678 0.001351264 -0.001848019 0.004658602 -0.001286729 0.002145589 0.000354341 -0.002360620 -0.003628346 -0.003540542 0.000135689 -0.004899578 0.001548591 -0.001218933 -0.003951497 -0.009959286 0.001649608 0.007504618 0.010825508 -0.001253870 0.001063119 -0.001537248 0.000159384 0.000112296 0.001684072 0.000025212 0.000082868 0.000407740 0.001783840 -0.001777315 -0.000300188 -0.000866798 -0.000845699 -0.001705606 0.000050825 -0.001195101 0.001058163 0.000341635 0.000046959 0.002157660 -0.000948146 0.001960223 -0.000224223 0.000331076 0.000259270 0.001254578 -0.000172770 -0.000538553 -0.000142206 -0.002414700 0.000813633 0.002118700 0.000804684 0.001487450 -0.001849213 0.000794257 -0.001153462 -0.001220358 0.000055161 -0.001547921 0.000384250 -0.000325678 -0.002461601 -0.000578555 0.001164834 0.001447861 -0.001392096 0.000562975 -0.001968462 -0.001162114 -0.001440357 0.001625948 0.002174111 -0.000152013 0.017347625 0.003975160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.420904043456 -989.420904744467 -0.000000701012 -989.420904745235 -0.000000000768 -989.420904752984 -0.000000007748 -989.420904753318 -0.000000000334 -989.420904753399 -0.000000000081 -989.420904753349 0.000000000050 -989.420904753 7 9.853106503504e+02 -5.678561044375e+03 2.018482988560e+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) PT62627.400S Fri Mar 18 03:09:50 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.453688 -0.120890 -0.405633 -0.199535 -0.195265 -0.273919 -0.624846 -0.248108 -0.097691 1.029333 -0.082397 0.380324 0.391029 -0.020279 -0.562054 -0.686750 -0.634641 -0.465628 -0.226254 0.244821 -0.141187 0.156651 0.160634 0.173199 0.177705 0.149235 0.147150 0.404968 0.176943 0.157930 0.144801 0.142560 0.142326 0.161956 0.163112 0.171875 0.177208 0.172432 0.412574 -0.00000 -19.16990 -19.11443 -19.10541 -14.39773 -14.38041 -14.33908 -14.31425 -10.32935 -10.32348 -10.31830 -10.23353 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18205 -10.17973 -10.16128 -10.15699 -10.15003 -1.11714 -1.08487 -1.05117 -1.02281 -0.94962 -0.93310 -0.92268 -0.86198 -0.79273 -0.76685 -0.76245 -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 -0.48218 -0.46580 -0.45735 -0.45569 -0.45092 -0.44476 -0.43888 -0.43329 -0.41897 -0.41825 -0.41113 -0.38269 -0.38058 -0.37215 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32529 -0.32340 -0.31426 -0.30609 -0.29571 -0.28178 -0.27046 -0.25291 -0.23191 -0.04650 -0.02196 -0.00415 0.00100 0.01399 0.01658 0.02216 0.02569 0.02940 0.03162 0.04001 0.04180 0.04538 0.04800 0.05350 0.05505 0.05727 0.06351 0.06699 0.06925 0.07375 0.07726 0.07883 0.08154 0.08492 0.08837 0.09096 0.09960 0.10345 0.10581 0.11244 0.11531 0.12052 0.12508 0.12807 0.13119 0.13232 0.13692 0.14311 0.14533 0.15016 0.15035 0.15460 0.15603 0.15936 0.16027 0.16385 0.16943 0.17108 0.17697 0.17773 0.17983 0.18131 0.18760 0.18893 0.19200 0.19486 0.19693 0.19972 0.20263 0.20414 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22417 0.22730 0.22972 0.23204 0.23764 0.23892 0.24370 0.24774 0.24831 0.24910 0.25584 0.25909 0.26494 0.26616 0.26912 0.27192 0.27599 0.27856 0.28120 0.28661 0.28813 0.29163 0.29273 0.30062 0.30385 0.30839 0.30971 0.31290 0.31803 0.31934 0.32278 0.32340 0.33223 0.33590 0.34252 0.34743 0.35237 0.35528 0.35643 0.36096 0.36348 0.38169 0.38220 0.38925 0.39588 0.40479 0.41284 0.41919 0.42834 0.43112 0.43837 0.44682 0.44994 0.45419 0.46123 0.46876 0.47209 0.47787 0.48916 0.49311 0.50818 0.51671 0.51917 0.52420 0.52963 0.53515 0.54049 0.54477 0.55200 0.55764 0.56573 0.57204 0.57744 0.58221 0.58256 0.59359 0.60496 0.60686 0.61336 0.61882 0.62204 0.63000 0.63861 0.64329 0.64470 0.64922 0.65999 0.66571 0.67213 0.67694 0.68537 0.69166 0.69351 0.70204 0.70435 0.71153 0.71611 0.71857 0.72260 0.72920 0.73435 0.73894 0.74184 0.74940 0.75319 0.75815 0.76274 0.77261 0.78131 0.78520 0.78799 0.80664 0.81351 0.82291 0.83719 0.84607 0.85380 0.86195 0.87162 0.88096 0.89093 0.90359 0.91192 0.92014 0.92283 0.92636 0.94470 0.95346 0.96355 0.97188 0.98140 0.98698 0.99388 1.00410 1.00909 1.01719 1.02234 1.02668 1.03376 1.03736 1.05080 1.06552 1.07168 1.07621 1.08899 1.09308 1.09739 1.10673 1.11969 1.12538 1.12849 1.14708 1.15319 1.15584 1.16442 1.17497 1.18318 1.19084 1.19936 1.20726 1.23589 1.23815 1.25443 1.27624 1.29219 1.29781 1.31058 1.32270 1.33438 1.34820 1.35458 1.36825 1.38136 1.39177 1.39950 1.41421 1.43354 1.44544 1.45582 1.47072 1.47398 1.49805 1.51571 1.51907 1.52648 1.53275 1.54598 1.55077 1.55284 1.55548 1.56266 1.56471 1.56872 1.57252 1.57865 1.59580 1.60635 1.60904 1.61650 1.62902 1.63325 1.64588 1.65181 1.65499 1.66674 1.68111 1.68913 1.69135 1.69535 1.70233 1.71193 1.72311 1.72942 1.74019 1.74768 1.74987 1.75273 1.75693 1.76496 1.79128 1.80646 1.81743 1.82607 1.83614 1.85123 1.86804 1.87323 1.87701 1.87921 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93810 1.94980 1.96053 1.98392 1.99012 2.00834 2.01521 2.03004 2.04790 2.06104 2.06383 2.08662 2.09891 2.11631 2.11876 2.13643 2.14372 2.14724 2.17542 2.18623 2.19940 2.20789 2.21024 2.21655 2.23277 2.25140 2.27541 2.29668 2.30724 2.31508 2.33261 2.34374 2.35940 2.39147 2.39616 2.41657 2.42494 2.43326 2.44002 2.44202 2.46635 2.47945 2.48797 2.49692 2.52090 2.52331 2.53459 2.54264 2.54517 2.55125 2.55415 2.57096 2.58846 2.59665 2.61118 2.62336 2.62996 2.64106 2.65382 2.65751 2.67374 2.67553 2.70111 2.70870 2.71444 2.71936 2.72879 2.73491 2.74165 2.75229 2.76176 2.76883 2.77770 2.78822 2.79666 2.80696 2.81626 2.82190 2.82451 2.83099 2.84462 2.84901 2.86831 2.87524 2.87920 2.89027 2.90119 2.91196 2.92224 2.92703 2.94233 2.95983 2.96568 2.97077 2.98513 3.00051 3.01231 3.02879 3.04583 3.05164 3.07449 3.08510 3.12318 3.12860 3.20816 3.21493 3.25166 3.26499 3.30712 3.32261 3.35087 3.35435 3.36520 3.39894 3.41399 3.44034 3.46671 3.48836 3.52875 3.55064 3.57239 3.60872 3.63571 3.65125 3.67198 3.71542 3.75829 3.78360 3.79519 3.81635 3.82404 3.82790 3.85060 3.86831 3.87945 3.89901 3.90280 3.92178 3.93961 3.97008 3.97430 4.03707 4.04988 4.06579 4.10302 4.12042 4.12720 4.21918 4.22389 4.36010 4.46527 4.70610 4.78424 4.83945 4.88740 4.95501 4.97627 5.03973 5.09348 5.09702 5.18599 5.26285 5.33621 5.34855 5.43481 5.70801 5.82979 5.88761 23.62118 23.82112 23.85866 23.87725 23.88882 23.91414 23.91724 23.93881 23.95167 23.96694 23.98425 24.06206 24.09758 24.18614 35.52407 35.65026 35.70089 35.73142 49.92202 50.00623 50.05519 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 -0.438580 -0.144636 -0.402893 -0.150673 -0.238825 -0.282464 -0.623903 -0.179584 -0.148828 0.990752 -0.116057 0.357188 0.425986 -0.078294 -0.540868 -0.674596 -0.616825 -0.464496 -0.219049 0.236448 -0.127724 0.155218 0.158473 0.174694 0.179554 0.153564 0.154661 0.420895 0.179515 0.160405 0.145470 0.142284 0.143014 0.164678 0.165628 0.173172 0.178946 0.173339 0.414410 -0.00000 2.30798283e-01 8.84294940e-01 2.50291043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5866 2.2477 0.6362 2.4085 -102.2114 -125.7731 -126.8410 -4.1986 5.5754 -1.5193 16.0637 -7.4979 -8.5658 -4.1986 5.5754 -1.5193 42.4949 92.1438 -8.3010 -30.7943 -0.6242 4.3073 -15.4359 17.3931 1.4492 -5.0544 -4880.4791 -3687.1864 -638.2497 -31.7341 188.9468 -320.1134 -26.6023 19.2439 19.0955 -1406.0816 -1031.4850 -791.9481 42.1502 -8.0568 15.2832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4209048 5.068E-9 3.062E-6 11.8889589,-5.9694757,-5.9194832,-2.2531793,4.9241105,-0.0424224 C01 [X(C14H18N4O3)] 0.0130011 0.939122 -0.125586 -0.000001549 0.000001286 -0.000005566 0.000003002 -0.000003759 0.000007826 -0.000003795 0.000004045 0.000002656 -0.000003839 0.000003657 -0.000000869 0.000001389 0.000015092 0.000006763 0.000001476 0.000002337 -0.000004770 0.000008013 0.000000206 0.000001127 0.000001371 -0.000000131 -0.000000700 0.000001264 -0.000010097 -0.000001189 0.000001567 -0.000000520 -0.000000050 -0.000002716 -0.000000044 -0.000000824 -0.000002907 0.000001788 0.000002197 0.000001087 0.000000478 0.000006909 0.000000544 -0.000010388 0.000000236 -0.000000175 0.000000510 0.000000022 0.000000929 -0.000000395 -0.000000943 0.000001234 0.000000642 -0.000001653 -0.000000486 0.000000932 -0.000000902 -0.000000260 0.000001640 -0.000000494 -0.000004389 -0.000006470 -0.000005167 0.000000090 -0.000001850 0.000001098 -0.000001556 -0.000000652 -0.000001056 -0.000000106 0.000000626 -0.000001192 -0.000001345 -0.000000266 -0.000001348 -0.000001440 -0.000000587 -0.000001610 -0.000000498 0.000000084 -0.000002683 -0.000000120 0.000000362 -0.000001781 -0.000000077 -0.000002923 -0.000003651 0.000000740 -0.000000346 -0.000002701 0.000000803 0.000002009 0.000001164 -0.000000623 0.000001622 -0.000001702 0.000000220 0.000001484 -0.000000576 -0.000000396 0.000000196 -0.000001474 0.000000123 0.000000767 -0.000001516 0.000000213 0.000001833 -0.000000173 0.000000476 -0.000001046 0.000004592 0.000000742 -0.000002745 0.000003038 0.000000121 0.000000033 0.000003797 0.000000869 0.000000591 0.000003164 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GASCONES PAULAPLA Optimization benomyl CONF27 octanol EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF27 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/CONF27/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 1.4429 1.2319 1.4176 1.3956 1.4435 1.4625 1.336 1.0221 1.388 1.3526 1.0141 1.315 1.3632 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 1.0944 1.0955 1.0955 1.3997 1.0839 1.0839 1.0916 1.0886 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3467 108.3926 123.5599 128.0417 122.8886 119.5212 117.1422 110.8338 128.0868 121.0793 119.4334 114.0563 107.611 108.9669 109.6126 109.7185 106.5925 112.6252 107.3301 108.2245 110.0044 110.6793 107.8011 106.5091 133.1465 120.3433 112.5406 109.143 109.5113 109.7744 109.3377 106.3426 107.0599 130.3792 122.5605 107.2046 123.1889 129.6064 118.4867 126.0034 115.507 117.356 121.3917 121.2523 117.0225 120.9605 122.0169 111.3629 111.1004 111.1879 107.6953 107.7028 107.6126 121.8669 118.6777 119.4553 120.8506 119.4336 119.7158 122.0153 109.7573 128.2274 110.5929 105.2782 110.5901 110.229 109.8461 110.2259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0316 -179.9979 61.0485 -179.9034 -60.8605 -0.004 -179.6176 -179.1889 1.1975 -0.0273 -179.9309 179.1103 -0.7934 2.6938 -176.718 -176.3242 4.264 101.6239 -137.1584 -21.0605 -70.4707 50.747 166.8449 4.4184 -176.2207 176.6891 -3.95 -0.052 179.7452 -179.9359 -0.1387 0.0493 179.9447 179.9426 -0.1621 -179.9733 0.1461 -179.7007 0.3356 -64.739 175.5805 56.5573 173.4337 53.7531 -65.27 58.226 -61.4546 179.5223 179.7944 -58.0777 57.9622 -59.4882 62.6398 178.6796 57.2395 179.3674 -64.5928 0.0329 -179.7838 179.7063 -0.1104 179.6787 -0.3572 0.108 -179.9279 179.8254 -60.1236 59.7056 58.0552 178.1062 -62.0646 -58.244 61.8071 -178.3637 -179.7469 0.1769 0.0231 179.9468 -0.0257 179.9822 -179.9899 0.0181 0.0608 -179.995 -179.8621 0.0821 -0.0605 179.9955 179.9315 -0.0125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00207 0.00257 0.00299 0.00352 0.00399 0.00475 0.00492 0.00871 0.01002 0.01224 0.01450 0.01577 0.01592 0.01699 0.01884 0.01984 0.02391 0.02578 0.02815 0.02988 0.03027 0.03375 0.03463 0.03606 0.03752 0.03782 0.03906 0.04322 0.04512 0.04547 0.04953 0.05661 0.07075 0.07337 0.08255 0.08278 0.08387 0.09732 0.09920 0.10642 0.10805 0.11742 0.11863 0.11929 0.12030 0.12158 0.12458 0.12606 0.13608 0.13737 0.15785 0.16392 0.17463 0.18572 0.18767 0.18903 0.19204 0.19302 0.20062 0.21334 0.22102 0.22257 0.22341 0.23146 0.23706 0.24307 0.24777 0.27083 0.27601 0.27872 0.29033 0.30729 0.31213 0.32147 0.32294 0.32531 0.32697 0.32721 0.32904 0.33063 0.33386 0.33419 0.33683 0.33959 0.34068 0.34477 0.35297 0.35638 0.35715 0.35825 0.36009 0.36720 0.37145 0.37602 0.39537 0.39907 0.41217 0.41738 0.45034 0.45704 0.46442 0.48200 0.49620 0.50313 0.51690 0.53510 0.73053 0.76098 0.77296 0.84356 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00128165 0.00000050 0.00000025 0.00000002 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 2.31707 2.55069 2.72663 2.32794 2.67890 2.63734 2.72780 2.76379 2.52466 1.93152 2.62297 2.55602 1.91631 2.48504 2.57601 2.89468 2.89355 2.07266 2.07345 2.06536 2.06102 2.64930 2.63101 2.89139 2.07167 2.07057 2.62207 2.63999 2.03662 2.63475 2.04692 2.06820 2.07018 2.07013 2.64504 2.04834 2.04819 2.06292 2.05713 2.06288 2.03063 1.89181 2.15653 2.23475 2.14481 2.08604 2.04452 1.93442 2.23554 2.11323 2.08451 1.99066 1.87817 1.90183 1.91310 1.91495 1.86039 1.96568 1.87326 1.88887 1.91994 1.93172 1.88148 1.85893 2.32385 2.10039 1.96420 1.90490 1.91133 1.91592 1.90830 1.85603 1.86855 2.27555 2.13908 1.87107 2.15005 2.26206 2.06798 2.19917 2.01598 2.04825 2.11868 2.11625 2.04243 2.11116 2.12960 1.94365 1.93907 1.94060 1.87964 1.87977 1.87819 2.12698 2.07132 2.08489 2.10924 2.08451 2.08944 2.12957 1.91563 2.23799 1.93021 1.83745 1.93016 1.92386 1.91718 1.92380 -0.00055 -3.14156 1.06550 -3.13991 -1.06222 -0.00007 -3.13492 -3.12744 0.02090 -0.00048 -3.14039 3.12606 -0.01385 0.04701 -3.08431 -3.07744 0.07442 1.77367 -2.39387 -0.36757 -1.22995 0.88570 2.91199 0.07711 -3.07563 3.08381 -0.06894 -0.00091 3.13715 -3.14047 -0.00242 0.00086 3.14063 3.14059 -0.00283 -3.14113 0.00255 -3.13637 0.00586 -1.12991 3.06446 0.98711 3.02699 0.93817 -1.13918 1.01624 -1.07258 3.13325 3.13800 -1.01365 1.01163 -1.03826 1.09327 3.11855 0.99902 3.13055 -1.12736 0.00057 -3.13782 3.13647 -0.00193 3.13599 -0.00623 0.00188 -3.14033 3.13855 -1.04935 1.04206 1.01325 3.10854 -1.08323 -1.01655 1.07874 -3.11303 -3.13717 0.00309 0.00040 3.14066 -0.00045 3.14128 -3.14142 0.00032 0.00106 -3.14151 -3.13919 0.00143 -0.00106 3.14151 3.14040 -0.00022 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00000 -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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-0.00065 -0.00075 -0.00008 -0.00010 0.00012 0.00009 0.00009 0.00003 -0.00010 -0.00015 -0.00004 0.00002 0.00005 0.00008 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00007 0.00005 0.00007 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00004 0.00006 -0.00006 -0.00004 -0.00011 -0.00015 0.00002 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00003 0.00003 0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 2.31706 2.55070 2.72662 2.32795 2.67889 2.63733 2.72782 2.76382 2.52468 1.93153 2.62298 2.55603 1.91631 2.48504 2.57599 2.89467 2.89355 2.07266 2.07346 2.06536 2.06101 2.64931 2.63101 2.89139 2.07167 2.07057 2.62206 2.63999 2.03662 2.63475 2.04692 2.06820 2.07018 2.07013 2.64504 2.04834 2.04819 2.06292 2.05713 2.06287 2.03064 1.89181 2.15654 2.23473 2.14477 2.08599 2.04448 1.93441 2.23554 2.11323 2.08450 1.99067 1.87816 1.90183 1.91310 1.91494 1.86040 1.96567 1.87326 1.88886 1.91993 1.93175 1.88149 1.85894 2.32383 2.10040 1.96419 1.90492 1.91135 1.91592 1.90830 1.85603 1.86854 2.27556 2.13908 1.87108 2.15004 2.26207 2.06798 2.19921 2.01595 2.04825 2.11868 2.11626 2.04243 2.11116 2.12960 1.94365 1.93906 1.94059 1.87964 1.87977 1.87820 2.12698 2.07132 2.08489 2.10924 2.08451 2.08944 2.12958 1.91560 2.23801 1.93021 1.83744 1.93017 1.92386 1.91717 1.92381 -0.00066 3.14155 1.06582 -3.13959 -1.06190 -0.00006 -3.13478 -3.12720 0.02126 -0.00054 -3.14040 3.12577 -0.01409 0.04776 -3.08348 -3.07642 0.07552 1.77372 -2.39383 -0.36754 -1.22883 0.88680 2.91309 0.07750 -3.07534 3.08315 -0.06969 -0.00099 3.13704 -3.14035 -0.00233 0.00095 3.14066 3.14049 -0.00298 -3.14117 0.00257 -3.13632 0.00593 -1.12992 3.06446 0.98709 3.02697 0.93817 -1.13920 1.01622 -1.07258 3.13323 3.13807 -1.01359 1.01171 -1.03820 1.09332 3.11862 0.99908 3.13060 -1.12729 0.00061 -3.13776 3.13640 -0.00197 3.13587 -0.00638 0.00191 -3.14035 3.13860 -1.04929 1.04212 1.01332 3.10860 -1.08317 -1.01649 1.07880 -3.11297 -3.13711 0.00312 0.00044 3.14067 -0.00044 3.14128 -3.14138 0.00035 0.00106 -3.14152 -3.13916 0.00145 -0.00107 3.14151 3.14039 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.005785 0.001282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.662451e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1685.3832503594 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 -0.0363711893 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.251512 0.000000 6.340262 2.258862 0.000000 2.296830 4.601238 4.172964 0.000000 2.283458 4.312524 5.043981 2.351477 0.000000 4.484692 4.178542 2.703643 2.212229 4.185273 0.000000 4.216482 2.219016 2.335380 2.384601 2.709237 2.413849 0.000000 3.755014 5.511605 6.788959 4.569119 2.491810 6.330218 4.597945 0.000000 2.861963 5.225720 6.329581 3.737758 1.462537 5.644992 4.017064 1.531797 0.000000 2.814380 5.729090 4.810891 1.417613 3.680670 2.243618 3.542487 5.786011 4.971429 0.000000 3.543501 6.242649 7.159290 4.548425 3.091480 6.330860 5.044811 1.531199 2.569663 5.525172 0.000000 4.163581 5.504035 4.078807 2.259339 4.589842 1.388018 3.541902 6.746669 5.996172 1.401950 6.537216 0.000000 3.616098 3.451746 2.777349 1.395619 2.882074 1.352589 1.315028 5.041270 4.337133 2.281641 5.197465 2.256443 0.000000 1.226141 5.028277 5.189537 1.443489 1.335995 3.620725 3.005255 3.407376 2.458843 2.521056 3.477476 3.649641 2.552312 0.000000 2.888928 7.087533 6.191072 2.578284 4.489143 3.564536 4.880530 6.382687 5.560625 1.392273 5.935935 2.424048 3.656888 3.173318 0.000000 5.242765 6.692142 4.989718 3.592255 5.941231 2.519376 4.861685 8.061990 7.320786 2.446337 7.739189 1.387538 3.612397 4.916370 2.852240 0.000000 5.014334 6.953276 7.981672 5.849810 4.487281 7.409272 6.075964 2.545944 3.927625 6.783291 1.530057 7.681846 6.338475 4.925772 7.202035 8.836791 0.000000 4.270477 8.035530 6.811527 3.768042 5.845838 4.108264 5.891526 7.748120 6.954384 2.382782 7.224132 2.742642 4.593514 4.547597 1.397022 2.429928 8.411575 0.000000 5.261520 7.873790 6.315661 4.162514 6.456205 3.716833 5.890642 8.486706 7.718327 2.776175 8.022750 2.372149 4.583424 5.259546 2.444487 1.394247 9.148850 1.399694 0.000000 5.573768 1.349766 1.231895 3.619819 3.997651 2.850889 1.363164 5.642868 5.197470 4.576311 6.144086 4.203244 2.312860 4.367066 5.962249 5.353950 6.998606 6.808977 6.562848 0.000000 7.678827 1.442869 2.654850 5.928227 5.752727 5.142126 3.555600 6.813062 6.614732 6.948098 7.547988 6.522921 4.675957 6.454276 8.331502 7.576279 8.116014 9.172370 8.851342 2.373264 0.000000 4.532863 6.330227 7.770011 5.582036 3.406782 7.390389 5.592826 1.096805 2.136822 6.781032 2.162170 7.791185 6.085405 4.336350 7.292533 9.102596 2.785950 8.669715 9.477334 6.592269 7.572999 0.000000 4.423878 4.740911 6.218301 4.720354 2.726098 6.175661 4.203975 1.097223 2.154726 6.025924 2.163834 6.797455 4.885224 3.805594 6.816200 8.142635 2.770198 8.148112 8.730597 5.052483 5.953182 1.759033 0.000000 3.725567 5.114732 6.463406 4.367779 2.070226 6.102639 4.249176 2.164802 1.092944 5.655412 3.503321 6.584899 4.773215 3.222044 6.323398 7.930546 4.707227 7.703175 8.406678 5.286369 6.429730 2.425802 2.496199 0.000000 2.477669 6.203502 7.118060 3.984758 2.079961 6.083129 4.784668 2.171599 1.090645 5.015523 2.807293 6.202665 4.860877 2.561036 5.337574 7.445914 4.235125 6.726344 7.651470 6.047338 7.613361 2.509696 3.066677 1.764331 0.000000 3.268465 7.101876 7.893805 4.786585 3.448208 6.758929 5.702188 2.155769 2.796946 5.600238 1.096282 6.763331 5.673861 3.579450 5.761820 7.894693 2.162840 7.039727 7.994964 6.904053 8.456584 2.501784 3.064380 3.770801 2.590592 0.000000 3.083257 5.733971 6.367635 3.721773 2.761826 5.386713 4.340293 2.160054 2.801568 4.629905 1.095700 5.566632 4.345659 2.886847 5.114530 6.741610 2.156832 6.356193 7.066622 5.449877 7.048897 3.065813 2.521711 3.812689 3.117675 1.754531 0.000000 3.158865 3.291269 4.173527 2.456720 1.022118 3.793441 1.868017 2.912017 2.157994 3.873925 3.627109 4.494448 2.441251 2.018795 4.920760 5.881188 4.841203 6.197260 6.601472 3.058272 4.730825 3.850468 2.744604 2.440773 2.997022 4.202295 3.210767 0.000000 2.319857 7.525188 6.907560 2.925347 4.327873 4.402479 5.309896 5.991144 5.163713 2.159422 5.497579 3.409110 4.216769 3.003815 1.077731 3.929952 6.802838 2.162273 3.422877 6.516588 8.848911 6.804172 6.579920 5.970873 4.754458 5.146571 4.813170 4.960212 0.000000 6.240158 6.836460 4.886940 4.410221 6.719784 2.846901 5.259313 8.847213 8.141695 3.426395 8.565429 2.155210 4.131369 5.803372 3.935313 1.083182 9.598656 3.422104 2.172224 5.488177 7.538432 9.908210 8.824819 8.697428 8.353793 8.804536 7.543379 6.527840 5.013041 0.000000 5.289386 7.652954 8.450747 6.166835 5.150997 7.670838 6.633964 3.500076 4.743260 6.913947 2.181485 7.804966 6.729622 5.345108 7.196917 8.848618 1.094443 8.304581 9.057759 7.565465 8.804440 3.788661 3.779337 5.622536 4.919031 2.505737 2.499961 5.549917 6.788751 9.616688 0.000000 5.540887 6.380077 7.509193 5.973161 4.645058 7.276569 5.797043 2.812787 4.244268 6.985727 2.178999 7.720717 6.220726 5.220820 7.582160 8.899928 1.095494 8.769969 9.362583 6.544631 7.427876 3.153934 2.588987 4.909966 4.786451 3.079770 2.519252 4.766728 7.321867 9.566637 1.768267 0.000000 5.653374 7.644193 8.853452 6.699762 5.091489 8.356497 6.887996 2.810859 4.245584 7.674673 2.180074 8.636033 7.223646 5.642481 8.043190 9.815085 1.095467 9.287981 10.093588 7.809473 8.786166 2.604052 3.123401 4.881241 4.463827 2.529018 3.076047 5.493251 7.553891 10.602871 1.768330 1.768160 0.000000 4.779422 9.073466 7.894096 4.690064 6.604212 5.190540 6.904820 8.371667 7.587280 3.365024 7.760692 3.826523 5.622851 5.275461 2.140080 3.404886 8.928393 1.083935 2.150858 7.867157 10.235452 9.231568 8.870000 8.364365 7.226705 7.441613 6.956870 7.060591 2.476497 4.312260 8.744123 9.384187 9.758750 0.000000 6.285059 8.817787 7.127780 5.244448 7.539513 4.639381 6.901786 9.550706 8.793302 3.859868 9.038349 3.360380 5.606791 6.335336 3.417670 2.145664 10.125975 2.153577 1.083854 7.487145 9.721931 10.538182 9.797651 9.483331 8.699222 8.983374 8.074941 7.678313 4.307814 2.501269 9.975561 10.343788 11.079535 2.469980 0.000000 8.071458 2.093221 2.660151 6.212272 6.234946 5.216703 3.924271 7.559103 7.174486 7.129331 8.335358 6.588560 4.916762 6.850468 8.511021 7.549717 9.019661 9.267708 8.855665 2.682430 1.091648 8.323311 6.773191 6.927184 8.117559 9.182296 7.807935 5.229317 9.089444 7.424840 9.707920 8.391448 9.695008 10.337346 9.677093 0.000000 8.163295 2.023528 3.711745 6.619757 6.078963 6.084664 4.241160 6.817635 6.729263 7.747454 7.684042 7.447239 5.466909 6.952368 9.110082 8.560777 8.148975 10.035376 9.801291 3.244870 1.088587 7.452785 5.883971 6.424289 7.772224 8.627595 7.324647 5.072451 9.540778 8.576390 8.917708 7.409771 8.709983 11.081998 10.703900 1.788441 0.000000 8.052739 2.093171 2.658010 6.209579 6.253446 5.209514 3.923451 7.224126 7.171898 7.124189 7.776334 6.581167 4.913291 6.846061 8.507154 7.541585 8.215620 9.262768 8.848790 2.681056 1.091627 8.035732 6.333666 7.120114 8.170092 8.725282 7.195098 5.250554 9.087064 7.415547 8.805820 7.456761 8.953852 10.333120 9.669787 1.786751 1.788389 0.000000 5.466965 3.980268 2.069678 3.175897 4.942453 1.014067 2.718271 7.011255 6.391011 3.233057 7.073407 2.165970 2.067353 4.539418 4.508948 2.923938 8.057526 4.893731 4.269457 2.639740 4.692655 8.070001 6.725225 6.763539 6.923816 7.592197 6.129921 4.392767 5.390802 2.869710 8.336550 7.808549 9.015571 5.974756 5.058532 4.664864 5.714699 4.656286 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996750 0.2459417 0.1487117 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 -989.420904753388 -989.420904753 1 9.853106493380e+02 -5.678561042989e+03 2.018482988187e+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= 2.63D+02 7.86D+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= 3.29D-01 6.93D-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. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.43D-09 4.38D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.07D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.86D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 727 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. 345.678 -49.439 337.144 29.508 14.892 186.747 362.060 -44.368 363.913 35.647 19.702 205.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28457S Fri Mar 18 04:09:34 2022 -19.16990 -19.11443 -19.10541 -14.39773 -14.38041 -14.33908 -14.31425 -10.32935 -10.32348 -10.31830 -10.23353 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18205 -10.17973 -10.16128 -10.15699 -10.15003 -1.11714 -1.08487 -1.05117 -1.02281 -0.94962 -0.93310 -0.92268 -0.86198 -0.79273 -0.76685 -0.76245 -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 -0.48218 -0.46580 -0.45735 -0.45569 -0.45092 -0.44476 -0.43888 -0.43329 -0.41897 -0.41825 -0.41113 -0.38269 -0.38058 -0.37215 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32529 -0.32340 -0.31426 -0.30609 -0.29571 -0.28178 -0.27046 -0.25291 -0.23191 -0.04650 -0.02196 -0.00415 0.00100 0.01399 0.01658 0.02216 0.02569 0.02940 0.03162 0.04001 0.04180 0.04538 0.04800 0.05350 0.05505 0.05727 0.06351 0.06699 0.06925 0.07375 0.07726 0.07883 0.08154 0.08492 0.08837 0.09096 0.09960 0.10345 0.10581 0.11244 0.11531 0.12052 0.12508 0.12807 0.13119 0.13232 0.13692 0.14311 0.14533 0.15016 0.15035 0.15460 0.15603 0.15936 0.16027 0.16385 0.16943 0.17108 0.17697 0.17773 0.17983 0.18131 0.18760 0.18893 0.19200 0.19486 0.19693 0.19972 0.20263 0.20414 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22417 0.22730 0.22972 0.23204 0.23764 0.23892 0.24370 0.24774 0.24831 0.24910 0.25584 0.25909 0.26494 0.26616 0.26912 0.27192 0.27599 0.27856 0.28120 0.28661 0.28813 0.29163 0.29273 0.30062 0.30385 0.30839 0.30971 0.31290 0.31803 0.31934 0.32278 0.32340 0.33223 0.33590 0.34252 0.34743 0.35237 0.35528 0.35643 0.36096 0.36348 0.38169 0.38220 0.38925 0.39588 0.40479 0.41284 0.41919 0.42834 0.43112 0.43837 0.44682 0.44994 0.45419 0.46123 0.46876 0.47209 0.47787 0.48916 0.49311 0.50818 0.51671 0.51917 0.52420 0.52963 0.53515 0.54049 0.54477 0.55200 0.55764 0.56573 0.57204 0.57744 0.58221 0.58256 0.59359 0.60496 0.60686 0.61336 0.61882 0.62204 0.63000 0.63861 0.64329 0.64470 0.64922 0.65999 0.66571 0.67213 0.67694 0.68537 0.69166 0.69351 0.70204 0.70435 0.71153 0.71611 0.71857 0.72260 0.72920 0.73435 0.73894 0.74184 0.74940 0.75319 0.75815 0.76274 0.77261 0.78131 0.78520 0.78799 0.80664 0.81351 0.82291 0.83719 0.84607 0.85380 0.86195 0.87162 0.88096 0.89093 0.90359 0.91192 0.92014 0.92283 0.92636 0.94470 0.95346 0.96355 0.97188 0.98140 0.98698 0.99388 1.00410 1.00909 1.01719 1.02234 1.02668 1.03376 1.03736 1.05080 1.06552 1.07168 1.07621 1.08899 1.09308 1.09739 1.10673 1.11969 1.12538 1.12849 1.14708 1.15319 1.15584 1.16442 1.17497 1.18318 1.19084 1.19936 1.20726 1.23589 1.23815 1.25443 1.27624 1.29219 1.29781 1.31058 1.32270 1.33438 1.34820 1.35458 1.36825 1.38136 1.39177 1.39950 1.41421 1.43354 1.44544 1.45582 1.47072 1.47398 1.49805 1.51571 1.51907 1.52648 1.53275 1.54598 1.55077 1.55284 1.55548 1.56266 1.56471 1.56872 1.57252 1.57865 1.59580 1.60635 1.60904 1.61650 1.62902 1.63325 1.64588 1.65181 1.65499 1.66674 1.68111 1.68913 1.69135 1.69535 1.70233 1.71193 1.72311 1.72942 1.74019 1.74768 1.74987 1.75273 1.75693 1.76496 1.79128 1.80646 1.81743 1.82607 1.83614 1.85123 1.86804 1.87323 1.87701 1.87921 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93810 1.94980 1.96053 1.98392 1.99012 2.00834 2.01521 2.03004 2.04790 2.06104 2.06383 2.08662 2.09891 2.11631 2.11876 2.13643 2.14372 2.14724 2.17542 2.18623 2.19940 2.20789 2.21024 2.21655 2.23277 2.25140 2.27541 2.29668 2.30724 2.31508 2.33261 2.34374 2.35940 2.39147 2.39616 2.41657 2.42494 2.43326 2.44002 2.44202 2.46635 2.47945 2.48797 2.49692 2.52090 2.52331 2.53459 2.54264 2.54517 2.55125 2.55415 2.57096 2.58846 2.59665 2.61118 2.62336 2.62996 2.64106 2.65382 2.65751 2.67374 2.67553 2.70111 2.70870 2.71444 2.71936 2.72879 2.73491 2.74165 2.75229 2.76176 2.76883 2.77770 2.78822 2.79666 2.80696 2.81626 2.82190 2.82451 2.83099 2.84462 2.84901 2.86831 2.87524 2.87920 2.89027 2.90119 2.91196 2.92224 2.92703 2.94233 2.95983 2.96568 2.97077 2.98513 3.00051 3.01231 3.02879 3.04583 3.05164 3.07449 3.08510 3.12318 3.12860 3.20816 3.21493 3.25166 3.26499 3.30712 3.32261 3.35087 3.35435 3.36520 3.39894 3.41399 3.44034 3.46671 3.48836 3.52875 3.55064 3.57239 3.60872 3.63571 3.65125 3.67198 3.71542 3.75829 3.78360 3.79519 3.81635 3.82404 3.82790 3.85060 3.86831 3.87945 3.89901 3.90280 3.92178 3.93961 3.97008 3.97430 4.03707 4.04988 4.06579 4.10302 4.12042 4.12720 4.21918 4.22389 4.36010 4.46527 4.70610 4.78424 4.83945 4.88740 4.95501 4.97627 5.03973 5.09348 5.09702 5.18599 5.26285 5.33621 5.34855 5.43481 5.70801 5.82979 5.88761 23.62118 23.82112 23.85866 23.87725 23.88882 23.91414 23.91724 23.93881 23.95167 23.96694 23.98425 24.06206 24.09758 24.18614 35.52407 35.65026 35.70089 35.73142 49.92202 50.00623 50.05519 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 -0.438580 -0.144636 -0.402893 -0.150673 -0.238825 -0.282464 -0.623903 -0.179584 -0.148828 0.990752 -0.116057 0.357188 0.425986 -0.078294 -0.540868 -0.674596 -0.616825 -0.464496 -0.219049 0.236448 -0.127724 0.155218 0.158473 0.174694 0.179554 0.153564 0.154661 0.420895 0.179515 0.160405 0.145470 0.142284 0.143014 0.164678 0.165628 0.173172 0.178946 0.173339 0.414410 -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 -0.438580 -0.144636 -0.402893 -0.150673 0.182070 0.131946 -0.623903 0.134108 0.205420 0.990752 0.192168 0.357188 0.425986 -0.078294 -0.361353 -0.514191 -0.186056 -0.299818 -0.053421 0.236448 0.397733 -0.00000 2.30798300e-01 8.84294727e-01 2.50291344e-01 3.45678006e+02 -4.94393264e+01 3.37144254e+02 2.95075078e+01 1.48915150e+01 1.86746754e+02 -7.5706 -7.2331 -0.0009 -0.0008 -0.0003 7.0409 11.1815 28.7756 40.3440 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 11.0697 28.7363 40.1278 58.4926 65.5334 78.5502 84.4371 88.2461 126.0294 131.8518 172.7730 178.1716 215.4446 239.4753 252.0802 258.5876 272.5965 291.7775 309.8275 347.2945 353.7388 386.7036 402.3168 414.2601 433.8050 528.5981 553.8038 576.4724 601.9557 632.8902 649.8257 696.5522 732.3053 735.3478 748.1628 755.4930 757.8343 762.2013 770.6116 797.9604 802.4738 840.8546 866.4336 874.5548 896.5581 940.3840 953.5956 958.6037 986.8996 992.8467 997.2974 1032.9024 1042.6639 1065.9899 1101.5796 1124.6297 1129.4123 1153.2883 1170.4898 1171.9086 1177.6795 1209.6458 1215.5894 1231.2124 1263.9192 1271.7342 1282.3863 1294.3973 1313.7597 1329.2247 1347.0069 1354.1837 1390.9769 1392.5062 1403.0842 1407.9613 1412.0934 1466.9524 1474.4311 1477.1871 1479.9794 1482.9129 1484.0083 1486.5372 1493.4074 1495.9797 1507.6708 1587.7524 1612.8096 1636.7222 1646.7908 1660.7486 1717.9945 3004.6663 3010.7546 3014.4350 3030.8749 3045.6769 3049.3511 3056.8241 3072.6995 3075.6922 3111.4262 3122.1617 3153.6830 3175.4542 3188.4434 3200.3065 3254.0172 3363.0799 3557.6359 3.9658 4.6244 5.1165 7.1582 5.3165 1.7238 3.8331 3.8703 3.4192 3.6645 3.5311 1.3091 4.4548 4.0017 1.3756 2.3442 5.7615 4.6783 5.8005 3.3527 5.1463 4.3749 5.1540 7.2382 3.2603 2.4919 6.4845 3.4658 1.1347 6.3915 6.4101 1.7754 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.4209048 1.865E-9 3.062E-6 0.3169882 0.3370666 -989.0838382 -989.082894 -989.1554893 11.888962,-5.9694775,-5.9194845,-2.2531774,4.9241135,-0.0424218 C01 [X(C14H18N4O3)] 0.013001 0.9391218 -0.1255864 -1.1476867 -0.2708244 -0.0996095 -0.4688006 -1.8379378 0.0039865 -0.1200246 0.023703 -0.5552532 -2.1628071 -1.0393903 -0.321439 -0.7300691 -1.2952151 -0.0859414 -0.3506235 -0.156005 -0.4666845 -1.0064284 0.5178619 -0.1775833 -0.1261679 -1.8763182 0.1087712 -0.1066682 0.2807638 -0.5569492 -1.4223062 0.387879 -0.3288911 0.134593 -2.0671624 0.2002947 -0.3283112 0.2958802 -0.2475851 -1.7547055 0.1284122 -0.1976438 0.1270958 -0.9569663 0.0140663 -0.4069018 0.0085174 -0.6457305 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF27 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 1685.3832503594 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 -0.0363711893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251512 0.000000 6.340262 2.258862 0.000000 2.296830 4.601238 4.172964 0.000000 2.283458 4.312524 5.043981 2.351477 0.000000 4.484692 4.178542 2.703643 2.212229 4.185273 0.000000 4.216482 2.219016 2.335380 2.384601 2.709237 2.413849 0.000000 3.755014 5.511605 6.788959 4.569119 2.491810 6.330218 4.597945 0.000000 2.861963 5.225720 6.329581 3.737758 1.462537 5.644992 4.017064 1.531797 0.000000 2.814380 5.729090 4.810891 1.417613 3.680670 2.243618 3.542487 5.786011 4.971429 0.000000 3.543501 6.242649 7.159290 4.548425 3.091480 6.330860 5.044811 1.531199 2.569663 5.525172 0.000000 4.163581 5.504035 4.078807 2.259339 4.589842 1.388018 3.541902 6.746669 5.996172 1.401950 6.537216 0.000000 3.616098 3.451746 2.777349 1.395619 2.882074 1.352589 1.315028 5.041270 4.337133 2.281641 5.197465 2.256443 0.000000 1.226141 5.028277 5.189537 1.443489 1.335995 3.620725 3.005255 3.407376 2.458843 2.521056 3.477476 3.649641 2.552312 0.000000 2.888928 7.087533 6.191072 2.578284 4.489143 3.564536 4.880530 6.382687 5.560625 1.392273 5.935935 2.424048 3.656888 3.173318 0.000000 5.242765 6.692142 4.989718 3.592255 5.941231 2.519376 4.861685 8.061990 7.320786 2.446337 7.739189 1.387538 3.612397 4.916370 2.852240 0.000000 5.014334 6.953276 7.981672 5.849810 4.487281 7.409272 6.075964 2.545944 3.927625 6.783291 1.530057 7.681846 6.338475 4.925772 7.202035 8.836791 0.000000 4.270477 8.035530 6.811527 3.768042 5.845838 4.108264 5.891526 7.748120 6.954384 2.382782 7.224132 2.742642 4.593514 4.547597 1.397022 2.429928 8.411575 0.000000 5.261520 7.873790 6.315661 4.162514 6.456205 3.716833 5.890642 8.486706 7.718327 2.776175 8.022750 2.372149 4.583424 5.259546 2.444487 1.394247 9.148850 1.399694 0.000000 5.573768 1.349766 1.231895 3.619819 3.997651 2.850889 1.363164 5.642868 5.197470 4.576311 6.144086 4.203244 2.312860 4.367066 5.962249 5.353950 6.998606 6.808977 6.562848 0.000000 7.678827 1.442869 2.654850 5.928227 5.752727 5.142126 3.555600 6.813062 6.614732 6.948098 7.547988 6.522921 4.675957 6.454276 8.331502 7.576279 8.116014 9.172370 8.851342 2.373264 0.000000 4.532863 6.330227 7.770011 5.582036 3.406782 7.390389 5.592826 1.096805 2.136822 6.781032 2.162170 7.791185 6.085405 4.336350 7.292533 9.102596 2.785950 8.669715 9.477334 6.592269 7.572999 0.000000 4.423878 4.740911 6.218301 4.720354 2.726098 6.175661 4.203975 1.097223 2.154726 6.025924 2.163834 6.797455 4.885224 3.805594 6.816200 8.142635 2.770198 8.148112 8.730597 5.052483 5.953182 1.759033 0.000000 3.725567 5.114732 6.463406 4.367779 2.070226 6.102639 4.249176 2.164802 1.092944 5.655412 3.503321 6.584899 4.773215 3.222044 6.323398 7.930546 4.707227 7.703175 8.406678 5.286369 6.429730 2.425802 2.496199 0.000000 2.477669 6.203502 7.118060 3.984758 2.079961 6.083129 4.784668 2.171599 1.090645 5.015523 2.807293 6.202665 4.860877 2.561036 5.337574 7.445914 4.235125 6.726344 7.651470 6.047338 7.613361 2.509696 3.066677 1.764331 0.000000 3.268465 7.101876 7.893805 4.786585 3.448208 6.758929 5.702188 2.155769 2.796946 5.600238 1.096282 6.763331 5.673861 3.579450 5.761820 7.894693 2.162840 7.039727 7.994964 6.904053 8.456584 2.501784 3.064380 3.770801 2.590592 0.000000 3.083257 5.733971 6.367635 3.721773 2.761826 5.386713 4.340293 2.160054 2.801568 4.629905 1.095700 5.566632 4.345659 2.886847 5.114530 6.741610 2.156832 6.356193 7.066622 5.449877 7.048897 3.065813 2.521711 3.812689 3.117675 1.754531 0.000000 3.158865 3.291269 4.173527 2.456720 1.022118 3.793441 1.868017 2.912017 2.157994 3.873925 3.627109 4.494448 2.441251 2.018795 4.920760 5.881188 4.841203 6.197260 6.601472 3.058272 4.730825 3.850468 2.744604 2.440773 2.997022 4.202295 3.210767 0.000000 2.319857 7.525188 6.907560 2.925347 4.327873 4.402479 5.309896 5.991144 5.163713 2.159422 5.497579 3.409110 4.216769 3.003815 1.077731 3.929952 6.802838 2.162273 3.422877 6.516588 8.848911 6.804172 6.579920 5.970873 4.754458 5.146571 4.813170 4.960212 0.000000 6.240158 6.836460 4.886940 4.410221 6.719784 2.846901 5.259313 8.847213 8.141695 3.426395 8.565429 2.155210 4.131369 5.803372 3.935313 1.083182 9.598656 3.422104 2.172224 5.488177 7.538432 9.908210 8.824819 8.697428 8.353793 8.804536 7.543379 6.527840 5.013041 0.000000 5.289386 7.652954 8.450747 6.166835 5.150997 7.670838 6.633964 3.500076 4.743260 6.913947 2.181485 7.804966 6.729622 5.345108 7.196917 8.848618 1.094443 8.304581 9.057759 7.565465 8.804440 3.788661 3.779337 5.622536 4.919031 2.505737 2.499961 5.549917 6.788751 9.616688 0.000000 5.540887 6.380077 7.509193 5.973161 4.645058 7.276569 5.797043 2.812787 4.244268 6.985727 2.178999 7.720717 6.220726 5.220820 7.582160 8.899928 1.095494 8.769969 9.362583 6.544631 7.427876 3.153934 2.588987 4.909966 4.786451 3.079770 2.519252 4.766728 7.321867 9.566637 1.768267 0.000000 5.653374 7.644193 8.853452 6.699762 5.091489 8.356497 6.887996 2.810859 4.245584 7.674673 2.180074 8.636033 7.223646 5.642481 8.043190 9.815085 1.095467 9.287981 10.093588 7.809473 8.786166 2.604052 3.123401 4.881241 4.463827 2.529018 3.076047 5.493251 7.553891 10.602871 1.768330 1.768160 0.000000 4.779422 9.073466 7.894096 4.690064 6.604212 5.190540 6.904820 8.371667 7.587280 3.365024 7.760692 3.826523 5.622851 5.275461 2.140080 3.404886 8.928393 1.083935 2.150858 7.867157 10.235452 9.231568 8.870000 8.364365 7.226705 7.441613 6.956870 7.060591 2.476497 4.312260 8.744123 9.384187 9.758750 0.000000 6.285059 8.817787 7.127780 5.244448 7.539513 4.639381 6.901786 9.550706 8.793302 3.859868 9.038349 3.360380 5.606791 6.335336 3.417670 2.145664 10.125975 2.153577 1.083854 7.487145 9.721931 10.538182 9.797651 9.483331 8.699222 8.983374 8.074941 7.678313 4.307814 2.501269 9.975561 10.343788 11.079535 2.469980 0.000000 8.071458 2.093221 2.660151 6.212272 6.234946 5.216703 3.924271 7.559103 7.174486 7.129331 8.335358 6.588560 4.916762 6.850468 8.511021 7.549717 9.019661 9.267708 8.855665 2.682430 1.091648 8.323311 6.773191 6.927184 8.117559 9.182296 7.807935 5.229317 9.089444 7.424840 9.707920 8.391448 9.695008 10.337346 9.677093 0.000000 8.163295 2.023528 3.711745 6.619757 6.078963 6.084664 4.241160 6.817635 6.729263 7.747454 7.684042 7.447239 5.466909 6.952368 9.110082 8.560777 8.148975 10.035376 9.801291 3.244870 1.088587 7.452785 5.883971 6.424289 7.772224 8.627595 7.324647 5.072451 9.540778 8.576390 8.917708 7.409771 8.709983 11.081998 10.703900 1.788441 0.000000 8.052739 2.093171 2.658010 6.209579 6.253446 5.209514 3.923451 7.224126 7.171898 7.124189 7.776334 6.581167 4.913291 6.846061 8.507154 7.541585 8.215620 9.262768 8.848790 2.681056 1.091627 8.035732 6.333666 7.120114 8.170092 8.725282 7.195098 5.250554 9.087064 7.415547 8.805820 7.456761 8.953852 10.333120 9.669787 1.786751 1.788389 0.000000 5.466965 3.980268 2.069678 3.175897 4.942453 1.014067 2.718271 7.011255 6.391011 3.233057 7.073407 2.165970 2.067353 4.539418 4.508948 2.923938 8.057526 4.893731 4.269457 2.639740 4.692655 8.070001 6.725225 6.763539 6.923816 7.592197 6.129921 4.392767 5.390802 2.869710 8.336550 7.808549 9.015571 5.974756 5.058532 4.664864 5.714699 4.656286 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996750 0.2459417 0.1487117 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 -989.420904753388 -989.420904753 1 9.853106511233e+02 -5.678561045205e+03 2.018482988617e+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. PT250.500S Fri Mar 18 04:10:07 2022 -19.16990 -19.11443 -19.10541 -14.39773 -14.38041 -14.33908 -14.31425 -10.32935 -10.32348 -10.31830 -10.23353 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18205 -10.17973 -10.16128 -10.15699 -10.15003 -1.11714 -1.08487 -1.05117 -1.02281 -0.94962 -0.93310 -0.92268 -0.86198 -0.79273 -0.76685 -0.76245 -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 -0.48218 -0.46580 -0.45735 -0.45569 -0.45092 -0.44476 -0.43888 -0.43329 -0.41897 -0.41825 -0.41113 -0.38269 -0.38058 -0.37215 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32529 -0.32340 -0.31426 -0.30609 -0.29571 -0.28178 -0.27046 -0.25291 -0.23191 -0.04650 -0.02196 -0.00415 0.00100 0.01399 0.01658 0.02216 0.02569 0.02940 0.03162 0.04001 0.04180 0.04538 0.04800 0.05350 0.05505 0.05727 0.06351 0.06699 0.06925 0.07375 0.07726 0.07883 0.08154 0.08492 0.08837 0.09096 0.09960 0.10345 0.10581 0.11244 0.11531 0.12052 0.12508 0.12807 0.13119 0.13232 0.13692 0.14311 0.14533 0.15016 0.15035 0.15460 0.15603 0.15936 0.16027 0.16385 0.16943 0.17108 0.17697 0.17773 0.17983 0.18131 0.18760 0.18893 0.19200 0.19486 0.19693 0.19972 0.20263 0.20414 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22417 0.22730 0.22972 0.23204 0.23764 0.23892 0.24370 0.24774 0.24831 0.24910 0.25584 0.25909 0.26494 0.26616 0.26912 0.27192 0.27599 0.27856 0.28120 0.28661 0.28813 0.29163 0.29273 0.30062 0.30385 0.30839 0.30971 0.31290 0.31803 0.31934 0.32278 0.32340 0.33223 0.33590 0.34252 0.34743 0.35237 0.35528 0.35643 0.36096 0.36348 0.38169 0.38220 0.38925 0.39588 0.40479 0.41284 0.41919 0.42834 0.43112 0.43837 0.44682 0.44994 0.45419 0.46123 0.46876 0.47209 0.47787 0.48916 0.49311 0.50818 0.51671 0.51917 0.52420 0.52963 0.53515 0.54049 0.54477 0.55200 0.55764 0.56573 0.57204 0.57744 0.58221 0.58256 0.59359 0.60496 0.60686 0.61336 0.61882 0.62204 0.63000 0.63861 0.64329 0.64470 0.64922 0.65999 0.66571 0.67213 0.67694 0.68537 0.69166 0.69351 0.70204 0.70435 0.71153 0.71611 0.71857 0.72260 0.72920 0.73435 0.73894 0.74184 0.74940 0.75319 0.75815 0.76274 0.77261 0.78131 0.78520 0.78799 0.80664 0.81351 0.82291 0.83719 0.84607 0.85380 0.86195 0.87162 0.88096 0.89093 0.90359 0.91192 0.92014 0.92283 0.92636 0.94470 0.95346 0.96355 0.97188 0.98140 0.98698 0.99388 1.00410 1.00909 1.01719 1.02234 1.02668 1.03376 1.03736 1.05080 1.06552 1.07168 1.07621 1.08899 1.09308 1.09739 1.10673 1.11969 1.12538 1.12849 1.14708 1.15319 1.15584 1.16442 1.17497 1.18318 1.19084 1.19936 1.20726 1.23589 1.23815 1.25443 1.27624 1.29219 1.29781 1.31058 1.32270 1.33438 1.34820 1.35458 1.36825 1.38136 1.39177 1.39950 1.41421 1.43354 1.44544 1.45582 1.47072 1.47398 1.49805 1.51571 1.51907 1.52648 1.53275 1.54598 1.55077 1.55284 1.55548 1.56266 1.56471 1.56872 1.57252 1.57865 1.59580 1.60635 1.60904 1.61650 1.62902 1.63325 1.64588 1.65181 1.65499 1.66674 1.68111 1.68913 1.69135 1.69535 1.70233 1.71193 1.72311 1.72942 1.74019 1.74768 1.74987 1.75273 1.75693 1.76496 1.79128 1.80646 1.81743 1.82607 1.83614 1.85123 1.86804 1.87323 1.87701 1.87921 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93810 1.94980 1.96053 1.98392 1.99012 2.00834 2.01521 2.03004 2.04790 2.06104 2.06383 2.08662 2.09891 2.11631 2.11876 2.13643 2.14372 2.14724 2.17542 2.18623 2.19940 2.20789 2.21024 2.21655 2.23277 2.25140 2.27541 2.29668 2.30724 2.31508 2.33261 2.34374 2.35940 2.39147 2.39616 2.41657 2.42494 2.43326 2.44002 2.44202 2.46635 2.47945 2.48797 2.49692 2.52090 2.52331 2.53459 2.54264 2.54517 2.55125 2.55415 2.57096 2.58846 2.59665 2.61118 2.62336 2.62996 2.64106 2.65382 2.65751 2.67374 2.67553 2.70111 2.70870 2.71444 2.71936 2.72879 2.73491 2.74165 2.75229 2.76176 2.76883 2.77770 2.78822 2.79666 2.80696 2.81626 2.82190 2.82451 2.83099 2.84462 2.84901 2.86831 2.87524 2.87920 2.89027 2.90119 2.91196 2.92224 2.92703 2.94233 2.95983 2.96568 2.97077 2.98513 3.00051 3.01231 3.02879 3.04583 3.05164 3.07449 3.08510 3.12318 3.12860 3.20816 3.21493 3.25166 3.26499 3.30712 3.32261 3.35087 3.35435 3.36520 3.39894 3.41399 3.44034 3.46671 3.48836 3.52875 3.55064 3.57239 3.60872 3.63571 3.65125 3.67198 3.71542 3.75829 3.78360 3.79519 3.81635 3.82404 3.82790 3.85060 3.86831 3.87945 3.89901 3.90280 3.92178 3.93961 3.97008 3.97430 4.03707 4.04988 4.06579 4.10302 4.12042 4.12720 4.21918 4.22389 4.36010 4.46527 4.70610 4.78424 4.83945 4.88740 4.95501 4.97627 5.03973 5.09348 5.09702 5.18599 5.26285 5.33621 5.34855 5.43481 5.70801 5.82979 5.88761 23.62118 23.82112 23.85866 23.87725 23.88882 23.91414 23.91724 23.93881 23.95167 23.96694 23.98425 24.06206 24.09758 24.18614 35.52407 35.65026 35.70089 35.73142 49.92202 50.00623 50.05519 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 -0.438580 -0.144636 -0.402893 -0.150673 -0.238825 -0.282464 -0.623903 -0.179584 -0.148828 0.990752 -0.116057 0.357188 0.425986 -0.078294 -0.540868 -0.674596 -0.616825 -0.464496 -0.219049 0.236448 -0.127724 0.155218 0.158473 0.174694 0.179554 0.153564 0.154661 0.420895 0.179515 0.160405 0.145470 0.142284 0.143014 0.164678 0.165628 0.173172 0.178946 0.173339 0.414410 -0.00000 0.5866 2.2477 0.6362 2.4085 -102.2114 -125.7731 -126.8410 -4.1986 5.5754 -1.5193 16.0637 -7.4979 -8.5658 -4.1986 5.5754 -1.5193 42.4949 92.1438 -8.3010 -30.7943 -0.6242 4.3073 -15.4359 17.3931 1.4492 -5.0544 -4880.4792 -3687.1864 -638.2497 -31.7340 188.9468 -320.1134 -26.6023 19.2439 19.0955 -1406.0816 -1031.4850 -791.9481 42.1502 -8.0568 15.2832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 18-Mar-2022 0 Wavefunction benomyl CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209048 RMSD=2.287e-09 Dipole=0.0130012,0.9391221,-0.1255861 Quadrupole=11.8889558,-5.9694745,-5.9194812,-2.2531807,4.9241105,-0.0424226 PG=C01 [X(C14H18N4O3)] 0 -0.3273159355 -2.5511336997 0.5593140528 0 2.4422444203 3.0519212973 0.6886050812 0 0.3699243059 3.7341577829 0.1033711095 0 -0.6872085873 -0.2981395278 0.294889461 0 1.4065535725 -1.1245806056 0.9750368421 0 -1.4390407443 1.738488581 -0.1303764208 0 0.8819544463 1.487506498 0.4833456743 0 3.3931541642 -2.3444913905 0.0950643953 0 2.4176400466 -2.1425529426 1.2586767264 0 -2.0601962258 -0.4154475663 -0.0379323406 0 2.7427822756 -2.8982523247 -1.1757369962 0 -2.5181648231 0.8827793973 -0.3031415245 0 -0.3317511843 1.0498469848 0.2290405566 0 0.1543187387 -1.4251520812 0.6194434606 0 -2.9295152283 -1.499469689 -0.1251304845 0 -3.8312821467 1.1528858272 -0.6609485803 0 3.7462521956 -3.0815167155 -2.3161483308 0 -4.2529538038 -1.2337031165 -0.4850611203 0 -4.7000670607 0.0660164457 -0.7495644026 0 1.1446702835 2.8222803376 0.3963117388 0 2.8761393286 4.427111631 0.63903095 0 4.1784525802 -3.0302941623 0.43559565 0 3.8857987349 -1.3895880857 -0.1271075058 0 2.9612448379 -1.8217571279 2.1509267152 0 1.9050712518 -3.0750733882 1.4978123913 0 2.2634652567 -3.8570129477 -0.9458099715 0 1.9428744282 -2.2238651485 -1.5011727562 0 1.6812237032 -0.1411634792 0.9284197927 0 -2.5958292436 -2.5042678314 0.0762132297 0 -4.1575377843 2.1665328898 -0.8593448008 0 3.2621268226 -3.4805930978 -3.2129011763 0 4.2143539865 -2.1286820885 -2.5865073375 0 4.545588589 -3.7748444118 -2.0325903713 0 -4.9480911035 -2.0620361567 -0.5596572539 0 -5.7347469685 0.2323827686 -1.0261479822 0 2.3228296489 5.0305757723 1.3610939366 0 3.9329524289 4.4040113937 0.8990968839 0 2.7432791913 4.8356518135 -0.3645093591 0 -1.4160847525 2.7463426807 -0.2400791384 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF27 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 1685.3832503594 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 -0.0363711893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251512 0.000000 6.340262 2.258862 0.000000 2.296830 4.601238 4.172964 0.000000 2.283458 4.312524 5.043981 2.351477 0.000000 4.484692 4.178542 2.703643 2.212229 4.185273 0.000000 4.216482 2.219016 2.335380 2.384601 2.709237 2.413849 0.000000 3.755014 5.511605 6.788959 4.569119 2.491810 6.330218 4.597945 0.000000 2.861963 5.225720 6.329581 3.737758 1.462537 5.644992 4.017064 1.531797 0.000000 2.814380 5.729090 4.810891 1.417613 3.680670 2.243618 3.542487 5.786011 4.971429 0.000000 3.543501 6.242649 7.159290 4.548425 3.091480 6.330860 5.044811 1.531199 2.569663 5.525172 0.000000 4.163581 5.504035 4.078807 2.259339 4.589842 1.388018 3.541902 6.746669 5.996172 1.401950 6.537216 0.000000 3.616098 3.451746 2.777349 1.395619 2.882074 1.352589 1.315028 5.041270 4.337133 2.281641 5.197465 2.256443 0.000000 1.226141 5.028277 5.189537 1.443489 1.335995 3.620725 3.005255 3.407376 2.458843 2.521056 3.477476 3.649641 2.552312 0.000000 2.888928 7.087533 6.191072 2.578284 4.489143 3.564536 4.880530 6.382687 5.560625 1.392273 5.935935 2.424048 3.656888 3.173318 0.000000 5.242765 6.692142 4.989718 3.592255 5.941231 2.519376 4.861685 8.061990 7.320786 2.446337 7.739189 1.387538 3.612397 4.916370 2.852240 0.000000 5.014334 6.953276 7.981672 5.849810 4.487281 7.409272 6.075964 2.545944 3.927625 6.783291 1.530057 7.681846 6.338475 4.925772 7.202035 8.836791 0.000000 4.270477 8.035530 6.811527 3.768042 5.845838 4.108264 5.891526 7.748120 6.954384 2.382782 7.224132 2.742642 4.593514 4.547597 1.397022 2.429928 8.411575 0.000000 5.261520 7.873790 6.315661 4.162514 6.456205 3.716833 5.890642 8.486706 7.718327 2.776175 8.022750 2.372149 4.583424 5.259546 2.444487 1.394247 9.148850 1.399694 0.000000 5.573768 1.349766 1.231895 3.619819 3.997651 2.850889 1.363164 5.642868 5.197470 4.576311 6.144086 4.203244 2.312860 4.367066 5.962249 5.353950 6.998606 6.808977 6.562848 0.000000 7.678827 1.442869 2.654850 5.928227 5.752727 5.142126 3.555600 6.813062 6.614732 6.948098 7.547988 6.522921 4.675957 6.454276 8.331502 7.576279 8.116014 9.172370 8.851342 2.373264 0.000000 4.532863 6.330227 7.770011 5.582036 3.406782 7.390389 5.592826 1.096805 2.136822 6.781032 2.162170 7.791185 6.085405 4.336350 7.292533 9.102596 2.785950 8.669715 9.477334 6.592269 7.572999 0.000000 4.423878 4.740911 6.218301 4.720354 2.726098 6.175661 4.203975 1.097223 2.154726 6.025924 2.163834 6.797455 4.885224 3.805594 6.816200 8.142635 2.770198 8.148112 8.730597 5.052483 5.953182 1.759033 0.000000 3.725567 5.114732 6.463406 4.367779 2.070226 6.102639 4.249176 2.164802 1.092944 5.655412 3.503321 6.584899 4.773215 3.222044 6.323398 7.930546 4.707227 7.703175 8.406678 5.286369 6.429730 2.425802 2.496199 0.000000 2.477669 6.203502 7.118060 3.984758 2.079961 6.083129 4.784668 2.171599 1.090645 5.015523 2.807293 6.202665 4.860877 2.561036 5.337574 7.445914 4.235125 6.726344 7.651470 6.047338 7.613361 2.509696 3.066677 1.764331 0.000000 3.268465 7.101876 7.893805 4.786585 3.448208 6.758929 5.702188 2.155769 2.796946 5.600238 1.096282 6.763331 5.673861 3.579450 5.761820 7.894693 2.162840 7.039727 7.994964 6.904053 8.456584 2.501784 3.064380 3.770801 2.590592 0.000000 3.083257 5.733971 6.367635 3.721773 2.761826 5.386713 4.340293 2.160054 2.801568 4.629905 1.095700 5.566632 4.345659 2.886847 5.114530 6.741610 2.156832 6.356193 7.066622 5.449877 7.048897 3.065813 2.521711 3.812689 3.117675 1.754531 0.000000 3.158865 3.291269 4.173527 2.456720 1.022118 3.793441 1.868017 2.912017 2.157994 3.873925 3.627109 4.494448 2.441251 2.018795 4.920760 5.881188 4.841203 6.197260 6.601472 3.058272 4.730825 3.850468 2.744604 2.440773 2.997022 4.202295 3.210767 0.000000 2.319857 7.525188 6.907560 2.925347 4.327873 4.402479 5.309896 5.991144 5.163713 2.159422 5.497579 3.409110 4.216769 3.003815 1.077731 3.929952 6.802838 2.162273 3.422877 6.516588 8.848911 6.804172 6.579920 5.970873 4.754458 5.146571 4.813170 4.960212 0.000000 6.240158 6.836460 4.886940 4.410221 6.719784 2.846901 5.259313 8.847213 8.141695 3.426395 8.565429 2.155210 4.131369 5.803372 3.935313 1.083182 9.598656 3.422104 2.172224 5.488177 7.538432 9.908210 8.824819 8.697428 8.353793 8.804536 7.543379 6.527840 5.013041 0.000000 5.289386 7.652954 8.450747 6.166835 5.150997 7.670838 6.633964 3.500076 4.743260 6.913947 2.181485 7.804966 6.729622 5.345108 7.196917 8.848618 1.094443 8.304581 9.057759 7.565465 8.804440 3.788661 3.779337 5.622536 4.919031 2.505737 2.499961 5.549917 6.788751 9.616688 0.000000 5.540887 6.380077 7.509193 5.973161 4.645058 7.276569 5.797043 2.812787 4.244268 6.985727 2.178999 7.720717 6.220726 5.220820 7.582160 8.899928 1.095494 8.769969 9.362583 6.544631 7.427876 3.153934 2.588987 4.909966 4.786451 3.079770 2.519252 4.766728 7.321867 9.566637 1.768267 0.000000 5.653374 7.644193 8.853452 6.699762 5.091489 8.356497 6.887996 2.810859 4.245584 7.674673 2.180074 8.636033 7.223646 5.642481 8.043190 9.815085 1.095467 9.287981 10.093588 7.809473 8.786166 2.604052 3.123401 4.881241 4.463827 2.529018 3.076047 5.493251 7.553891 10.602871 1.768330 1.768160 0.000000 4.779422 9.073466 7.894096 4.690064 6.604212 5.190540 6.904820 8.371667 7.587280 3.365024 7.760692 3.826523 5.622851 5.275461 2.140080 3.404886 8.928393 1.083935 2.150858 7.867157 10.235452 9.231568 8.870000 8.364365 7.226705 7.441613 6.956870 7.060591 2.476497 4.312260 8.744123 9.384187 9.758750 0.000000 6.285059 8.817787 7.127780 5.244448 7.539513 4.639381 6.901786 9.550706 8.793302 3.859868 9.038349 3.360380 5.606791 6.335336 3.417670 2.145664 10.125975 2.153577 1.083854 7.487145 9.721931 10.538182 9.797651 9.483331 8.699222 8.983374 8.074941 7.678313 4.307814 2.501269 9.975561 10.343788 11.079535 2.469980 0.000000 8.071458 2.093221 2.660151 6.212272 6.234946 5.216703 3.924271 7.559103 7.174486 7.129331 8.335358 6.588560 4.916762 6.850468 8.511021 7.549717 9.019661 9.267708 8.855665 2.682430 1.091648 8.323311 6.773191 6.927184 8.117559 9.182296 7.807935 5.229317 9.089444 7.424840 9.707920 8.391448 9.695008 10.337346 9.677093 0.000000 8.163295 2.023528 3.711745 6.619757 6.078963 6.084664 4.241160 6.817635 6.729263 7.747454 7.684042 7.447239 5.466909 6.952368 9.110082 8.560777 8.148975 10.035376 9.801291 3.244870 1.088587 7.452785 5.883971 6.424289 7.772224 8.627595 7.324647 5.072451 9.540778 8.576390 8.917708 7.409771 8.709983 11.081998 10.703900 1.788441 0.000000 8.052739 2.093171 2.658010 6.209579 6.253446 5.209514 3.923451 7.224126 7.171898 7.124189 7.776334 6.581167 4.913291 6.846061 8.507154 7.541585 8.215620 9.262768 8.848790 2.681056 1.091627 8.035732 6.333666 7.120114 8.170092 8.725282 7.195098 5.250554 9.087064 7.415547 8.805820 7.456761 8.953852 10.333120 9.669787 1.786751 1.788389 0.000000 5.466965 3.980268 2.069678 3.175897 4.942453 1.014067 2.718271 7.011255 6.391011 3.233057 7.073407 2.165970 2.067353 4.539418 4.508948 2.923938 8.057526 4.893731 4.269457 2.639740 4.692655 8.070001 6.725225 6.763539 6.923816 7.592197 6.129921 4.392767 5.390802 2.869710 8.336550 7.808549 9.015571 5.974756 5.058532 4.664864 5.714699 4.656286 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996750 0.2459417 0.1487117 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 -989.420904753388 -989.420904753 1 9.853106511233e+02 -5.678561045205e+03 2.018482988617e+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 -989.257497388 2 Singlet-A 4.8779 254.17 0.0220 0.000 76 78 0.49613 76 79 -0.10089 77 79 0.47369 3 Singlet-A 5.1199 242.16 0.1966 0.000 74 78 -0.16783 75 78 -0.14827 76 78 0.44285 76 80 -0.16482 77 79 -0.41526 77 80 -0.20301 4 Singlet-A 5.1656 240.02 0.0164 0.000 74 78 0.65877 74 80 -0.12825 76 78 0.12486 77 79 -0.10929 5 Singlet-A 5.4772 226.36 0.0348 0.000 75 78 0.66439 77 80 -0.17847 6 Singlet-A 5.5548 223.20 0.3174 0.000 76 79 -0.44906 77 79 -0.21484 77 80 0.46520 7 Singlet-A 5.5966 221.53 0.0008 0.000 77 81 0.68713 8 Singlet-A 5.8210 212.99 0.0003 0.000 73 78 0.63689 73 79 -0.23437 73 88 0.10236 9 Singlet-A 5.9622 207.95 0.3450 0.000 72 78 0.17055 73 78 0.10245 75 78 0.12696 75 79 -0.14706 76 78 0.12348 76 79 0.47259 77 80 0.39725 10 Singlet-A 6.0376 205.35 0.0094 0.000 77 82 0.68338 77 85 0.12497 PT11845.600S Fri Mar 18 04:34:52 2022 -19.16990 -19.11443 -19.10541 -14.39773 -14.38041 -14.33908 -14.31425 -10.32935 -10.32348 -10.31830 -10.23353 -10.23212 -10.21749 -10.20129 -10.18815 -10.18581 -10.18205 -10.17973 -10.16128 -10.15699 -10.15003 -1.11714 -1.08487 -1.05117 -1.02281 -0.94962 -0.93310 -0.92268 -0.86198 -0.79273 -0.76685 -0.76245 -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 -0.48218 -0.46580 -0.45735 -0.45569 -0.45092 -0.44476 -0.43888 -0.43329 -0.41897 -0.41825 -0.41113 -0.38269 -0.38058 -0.37215 -0.37043 -0.36653 -0.36287 -0.34660 -0.33888 -0.33444 -0.32529 -0.32340 -0.31426 -0.30609 -0.29571 -0.28178 -0.27046 -0.25291 -0.23191 -0.04650 -0.02196 -0.00415 0.00100 0.01399 0.01658 0.02216 0.02569 0.02940 0.03162 0.04001 0.04180 0.04538 0.04800 0.05350 0.05505 0.05727 0.06351 0.06699 0.06925 0.07375 0.07726 0.07883 0.08154 0.08492 0.08837 0.09096 0.09960 0.10345 0.10581 0.11244 0.11531 0.12052 0.12508 0.12807 0.13119 0.13232 0.13692 0.14311 0.14533 0.15016 0.15035 0.15460 0.15603 0.15936 0.16027 0.16385 0.16943 0.17108 0.17697 0.17773 0.17983 0.18131 0.18760 0.18893 0.19200 0.19486 0.19693 0.19972 0.20263 0.20414 0.20670 0.21050 0.21328 0.21650 0.22151 0.22277 0.22417 0.22730 0.22972 0.23204 0.23764 0.23892 0.24370 0.24774 0.24831 0.24910 0.25584 0.25909 0.26494 0.26616 0.26912 0.27192 0.27599 0.27856 0.28120 0.28661 0.28813 0.29163 0.29273 0.30062 0.30385 0.30839 0.30971 0.31290 0.31803 0.31934 0.32278 0.32340 0.33223 0.33590 0.34252 0.34743 0.35237 0.35528 0.35643 0.36096 0.36348 0.38169 0.38220 0.38925 0.39588 0.40479 0.41284 0.41919 0.42834 0.43112 0.43837 0.44682 0.44994 0.45419 0.46123 0.46876 0.47209 0.47787 0.48916 0.49311 0.50818 0.51671 0.51917 0.52420 0.52963 0.53515 0.54049 0.54477 0.55200 0.55764 0.56573 0.57204 0.57744 0.58221 0.58256 0.59359 0.60496 0.60686 0.61336 0.61882 0.62204 0.63000 0.63861 0.64329 0.64470 0.64922 0.65999 0.66571 0.67213 0.67694 0.68537 0.69166 0.69351 0.70204 0.70435 0.71153 0.71611 0.71857 0.72260 0.72920 0.73435 0.73894 0.74184 0.74940 0.75319 0.75815 0.76274 0.77261 0.78131 0.78520 0.78799 0.80664 0.81351 0.82291 0.83719 0.84607 0.85380 0.86195 0.87162 0.88096 0.89093 0.90359 0.91192 0.92014 0.92283 0.92636 0.94470 0.95346 0.96355 0.97188 0.98140 0.98698 0.99388 1.00410 1.00909 1.01719 1.02234 1.02668 1.03376 1.03736 1.05080 1.06552 1.07168 1.07621 1.08899 1.09308 1.09739 1.10673 1.11969 1.12538 1.12849 1.14708 1.15319 1.15584 1.16442 1.17497 1.18318 1.19084 1.19936 1.20726 1.23589 1.23815 1.25443 1.27624 1.29219 1.29781 1.31058 1.32270 1.33438 1.34820 1.35458 1.36825 1.38136 1.39177 1.39950 1.41421 1.43354 1.44544 1.45582 1.47072 1.47398 1.49805 1.51571 1.51907 1.52648 1.53275 1.54598 1.55077 1.55284 1.55548 1.56266 1.56471 1.56872 1.57252 1.57865 1.59580 1.60635 1.60904 1.61650 1.62902 1.63325 1.64588 1.65181 1.65499 1.66674 1.68111 1.68913 1.69135 1.69535 1.70233 1.71193 1.72311 1.72942 1.74019 1.74768 1.74987 1.75273 1.75693 1.76496 1.79128 1.80646 1.81743 1.82607 1.83614 1.85123 1.86804 1.87323 1.87701 1.87921 1.88829 1.89429 1.90206 1.91256 1.91839 1.92968 1.93810 1.94980 1.96053 1.98392 1.99012 2.00834 2.01521 2.03004 2.04790 2.06104 2.06383 2.08662 2.09891 2.11631 2.11876 2.13643 2.14372 2.14724 2.17542 2.18623 2.19940 2.20789 2.21024 2.21655 2.23277 2.25140 2.27541 2.29668 2.30724 2.31508 2.33261 2.34374 2.35940 2.39147 2.39616 2.41657 2.42494 2.43326 2.44002 2.44202 2.46635 2.47945 2.48797 2.49692 2.52090 2.52331 2.53459 2.54264 2.54517 2.55125 2.55415 2.57096 2.58846 2.59665 2.61118 2.62336 2.62996 2.64106 2.65382 2.65751 2.67374 2.67553 2.70111 2.70870 2.71444 2.71936 2.72879 2.73491 2.74165 2.75229 2.76176 2.76883 2.77770 2.78822 2.79666 2.80696 2.81626 2.82190 2.82451 2.83099 2.84462 2.84901 2.86831 2.87524 2.87920 2.89027 2.90119 2.91196 2.92224 2.92703 2.94233 2.95983 2.96568 2.97077 2.98513 3.00051 3.01231 3.02879 3.04583 3.05164 3.07449 3.08510 3.12318 3.12860 3.20816 3.21493 3.25166 3.26499 3.30712 3.32261 3.35087 3.35435 3.36520 3.39894 3.41399 3.44034 3.46671 3.48836 3.52875 3.55064 3.57239 3.60872 3.63571 3.65125 3.67198 3.71542 3.75829 3.78360 3.79519 3.81635 3.82404 3.82790 3.85060 3.86831 3.87945 3.89901 3.90280 3.92178 3.93961 3.97008 3.97430 4.03707 4.04988 4.06579 4.10302 4.12042 4.12720 4.21918 4.22389 4.36010 4.46527 4.70610 4.78424 4.83945 4.88740 4.95501 4.97627 5.03973 5.09348 5.09702 5.18599 5.26285 5.33621 5.34855 5.43481 5.70801 5.82979 5.88761 23.62118 23.82112 23.85866 23.87725 23.88882 23.91414 23.91724 23.93881 23.95167 23.96694 23.98425 24.06206 24.09758 24.18614 35.52407 35.65026 35.70089 35.73142 49.92202 50.00623 50.05519 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 -0.438580 -0.144636 -0.402893 -0.150673 -0.238825 -0.282464 -0.623903 -0.179584 -0.148828 0.990752 -0.116057 0.357188 0.425986 -0.078294 -0.540868 -0.674596 -0.616825 -0.464496 -0.219049 0.236448 -0.127724 0.155218 0.158473 0.174694 0.179554 0.153564 0.154661 0.420895 0.179515 0.160405 0.145470 0.142284 0.143014 0.164678 0.165628 0.173172 0.178946 0.173339 0.414410 -0.00000 0.5866 2.2477 0.6362 2.4085 -102.2114 -125.7731 -126.8410 -4.1986 5.5754 -1.5193 16.0637 -7.4979 -8.5658 -4.1986 5.5754 -1.5193 42.4949 92.1438 -8.3010 -30.7943 -0.6242 4.3073 -15.4359 17.3931 1.4492 -5.0544 -4880.4792 -3687.1864 -638.2497 -31.7340 188.9468 -320.1134 -26.6023 19.2439 19.0955 -1406.0816 -1031.4850 -791.9481 42.1502 -8.0568 15.2832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 18-Mar-2022 0 Electronic spectrum benomyl CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4209048 RMSD=2.313e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3273159355 -2.5511336997 0.5593140528 0 2.4422444203 3.0519212973 0.6886050812 0 0.3699243059 3.7341577829 0.1033711095 0 -0.6872085873 -0.2981395278 0.294889461 0 1.4065535725 -1.1245806056 0.9750368421 0 -1.4390407443 1.738488581 -0.1303764208 0 0.8819544463 1.487506498 0.4833456743 0 3.3931541642 -2.3444913905 0.0950643953 0 2.4176400466 -2.1425529426 1.2586767264 0 -2.0601962258 -0.4154475663 -0.0379323406 0 2.7427822756 -2.8982523247 -1.1757369962 0 -2.5181648231 0.8827793973 -0.3031415245 0 -0.3317511843 1.0498469848 0.2290405566 0 0.1543187387 -1.4251520812 0.6194434606 0 -2.9295152283 -1.499469689 -0.1251304845 0 -3.8312821467 1.1528858272 -0.6609485803 0 3.7462521956 -3.0815167155 -2.3161483308 0 -4.2529538038 -1.2337031165 -0.4850611203 0 -4.7000670607 0.0660164457 -0.7495644026 0 1.1446702835 2.8222803376 0.3963117388 0 2.8761393286 4.427111631 0.63903095 0 4.1784525802 -3.0302941623 0.43559565 0 3.8857987349 -1.3895880857 -0.1271075058 0 2.9612448379 -1.8217571279 2.1509267152 0 1.9050712518 -3.0750733882 1.4978123913 0 2.2634652567 -3.8570129477 -0.9458099715 0 1.9428744282 -2.2238651485 -1.5011727562 0 1.6812237032 -0.1411634792 0.9284197927 0 -2.5958292436 -2.5042678314 0.0762132297 0 -4.1575377843 2.1665328898 -0.8593448008 0 3.2621268226 -3.4805930978 -3.2129011763 0 4.2143539865 -2.1286820885 -2.5865073375 0 4.545588589 -3.7748444118 -2.0325903713 0 -4.9480911035 -2.0620361567 -0.5596572539 0 -5.7347469685 0.2323827686 -1.0261479822 0 2.3228296489 5.0305757723 1.3610939366 0 3.9329524289 4.4040113937 0.8990968839 0 2.7432791913 4.8356518135 -0.3645093591 0 -1.4160847525 2.7463426807 -0.2400791384 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:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF27 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 1685.3832503594 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 -0.0363711893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.251512 0.000000 6.340262 2.258862 0.000000 2.296830 4.601238 4.172964 0.000000 2.283458 4.312524 5.043981 2.351477 0.000000 4.484692 4.178542 2.703643 2.212229 4.185273 0.000000 4.216482 2.219016 2.335380 2.384601 2.709237 2.413849 0.000000 3.755014 5.511605 6.788959 4.569119 2.491810 6.330218 4.597945 0.000000 2.861963 5.225720 6.329581 3.737758 1.462537 5.644992 4.017064 1.531797 0.000000 2.814380 5.729090 4.810891 1.417613 3.680670 2.243618 3.542487 5.786011 4.971429 0.000000 3.543501 6.242649 7.159290 4.548425 3.091480 6.330860 5.044811 1.531199 2.569663 5.525172 0.000000 4.163581 5.504035 4.078807 2.259339 4.589842 1.388018 3.541902 6.746669 5.996172 1.401950 6.537216 0.000000 3.616098 3.451746 2.777349 1.395619 2.882074 1.352589 1.315028 5.041270 4.337133 2.281641 5.197465 2.256443 0.000000 1.226141 5.028277 5.189537 1.443489 1.335995 3.620725 3.005255 3.407376 2.458843 2.521056 3.477476 3.649641 2.552312 0.000000 2.888928 7.087533 6.191072 2.578284 4.489143 3.564536 4.880530 6.382687 5.560625 1.392273 5.935935 2.424048 3.656888 3.173318 0.000000 5.242765 6.692142 4.989718 3.592255 5.941231 2.519376 4.861685 8.061990 7.320786 2.446337 7.739189 1.387538 3.612397 4.916370 2.852240 0.000000 5.014334 6.953276 7.981672 5.849810 4.487281 7.409272 6.075964 2.545944 3.927625 6.783291 1.530057 7.681846 6.338475 4.925772 7.202035 8.836791 0.000000 4.270477 8.035530 6.811527 3.768042 5.845838 4.108264 5.891526 7.748120 6.954384 2.382782 7.224132 2.742642 4.593514 4.547597 1.397022 2.429928 8.411575 0.000000 5.261520 7.873790 6.315661 4.162514 6.456205 3.716833 5.890642 8.486706 7.718327 2.776175 8.022750 2.372149 4.583424 5.259546 2.444487 1.394247 9.148850 1.399694 0.000000 5.573768 1.349766 1.231895 3.619819 3.997651 2.850889 1.363164 5.642868 5.197470 4.576311 6.144086 4.203244 2.312860 4.367066 5.962249 5.353950 6.998606 6.808977 6.562848 0.000000 7.678827 1.442869 2.654850 5.928227 5.752727 5.142126 3.555600 6.813062 6.614732 6.948098 7.547988 6.522921 4.675957 6.454276 8.331502 7.576279 8.116014 9.172370 8.851342 2.373264 0.000000 4.532863 6.330227 7.770011 5.582036 3.406782 7.390389 5.592826 1.096805 2.136822 6.781032 2.162170 7.791185 6.085405 4.336350 7.292533 9.102596 2.785950 8.669715 9.477334 6.592269 7.572999 0.000000 4.423878 4.740911 6.218301 4.720354 2.726098 6.175661 4.203975 1.097223 2.154726 6.025924 2.163834 6.797455 4.885224 3.805594 6.816200 8.142635 2.770198 8.148112 8.730597 5.052483 5.953182 1.759033 0.000000 3.725567 5.114732 6.463406 4.367779 2.070226 6.102639 4.249176 2.164802 1.092944 5.655412 3.503321 6.584899 4.773215 3.222044 6.323398 7.930546 4.707227 7.703175 8.406678 5.286369 6.429730 2.425802 2.496199 0.000000 2.477669 6.203502 7.118060 3.984758 2.079961 6.083129 4.784668 2.171599 1.090645 5.015523 2.807293 6.202665 4.860877 2.561036 5.337574 7.445914 4.235125 6.726344 7.651470 6.047338 7.613361 2.509696 3.066677 1.764331 0.000000 3.268465 7.101876 7.893805 4.786585 3.448208 6.758929 5.702188 2.155769 2.796946 5.600238 1.096282 6.763331 5.673861 3.579450 5.761820 7.894693 2.162840 7.039727 7.994964 6.904053 8.456584 2.501784 3.064380 3.770801 2.590592 0.000000 3.083257 5.733971 6.367635 3.721773 2.761826 5.386713 4.340293 2.160054 2.801568 4.629905 1.095700 5.566632 4.345659 2.886847 5.114530 6.741610 2.156832 6.356193 7.066622 5.449877 7.048897 3.065813 2.521711 3.812689 3.117675 1.754531 0.000000 3.158865 3.291269 4.173527 2.456720 1.022118 3.793441 1.868017 2.912017 2.157994 3.873925 3.627109 4.494448 2.441251 2.018795 4.920760 5.881188 4.841203 6.197260 6.601472 3.058272 4.730825 3.850468 2.744604 2.440773 2.997022 4.202295 3.210767 0.000000 2.319857 7.525188 6.907560 2.925347 4.327873 4.402479 5.309896 5.991144 5.163713 2.159422 5.497579 3.409110 4.216769 3.003815 1.077731 3.929952 6.802838 2.162273 3.422877 6.516588 8.848911 6.804172 6.579920 5.970873 4.754458 5.146571 4.813170 4.960212 0.000000 6.240158 6.836460 4.886940 4.410221 6.719784 2.846901 5.259313 8.847213 8.141695 3.426395 8.565429 2.155210 4.131369 5.803372 3.935313 1.083182 9.598656 3.422104 2.172224 5.488177 7.538432 9.908210 8.824819 8.697428 8.353793 8.804536 7.543379 6.527840 5.013041 0.000000 5.289386 7.652954 8.450747 6.166835 5.150997 7.670838 6.633964 3.500076 4.743260 6.913947 2.181485 7.804966 6.729622 5.345108 7.196917 8.848618 1.094443 8.304581 9.057759 7.565465 8.804440 3.788661 3.779337 5.622536 4.919031 2.505737 2.499961 5.549917 6.788751 9.616688 0.000000 5.540887 6.380077 7.509193 5.973161 4.645058 7.276569 5.797043 2.812787 4.244268 6.985727 2.178999 7.720717 6.220726 5.220820 7.582160 8.899928 1.095494 8.769969 9.362583 6.544631 7.427876 3.153934 2.588987 4.909966 4.786451 3.079770 2.519252 4.766728 7.321867 9.566637 1.768267 0.000000 5.653374 7.644193 8.853452 6.699762 5.091489 8.356497 6.887996 2.810859 4.245584 7.674673 2.180074 8.636033 7.223646 5.642481 8.043190 9.815085 1.095467 9.287981 10.093588 7.809473 8.786166 2.604052 3.123401 4.881241 4.463827 2.529018 3.076047 5.493251 7.553891 10.602871 1.768330 1.768160 0.000000 4.779422 9.073466 7.894096 4.690064 6.604212 5.190540 6.904820 8.371667 7.587280 3.365024 7.760692 3.826523 5.622851 5.275461 2.140080 3.404886 8.928393 1.083935 2.150858 7.867157 10.235452 9.231568 8.870000 8.364365 7.226705 7.441613 6.956870 7.060591 2.476497 4.312260 8.744123 9.384187 9.758750 0.000000 6.285059 8.817787 7.127780 5.244448 7.539513 4.639381 6.901786 9.550706 8.793302 3.859868 9.038349 3.360380 5.606791 6.335336 3.417670 2.145664 10.125975 2.153577 1.083854 7.487145 9.721931 10.538182 9.797651 9.483331 8.699222 8.983374 8.074941 7.678313 4.307814 2.501269 9.975561 10.343788 11.079535 2.469980 0.000000 8.071458 2.093221 2.660151 6.212272 6.234946 5.216703 3.924271 7.559103 7.174486 7.129331 8.335358 6.588560 4.916762 6.850468 8.511021 7.549717 9.019661 9.267708 8.855665 2.682430 1.091648 8.323311 6.773191 6.927184 8.117559 9.182296 7.807935 5.229317 9.089444 7.424840 9.707920 8.391448 9.695008 10.337346 9.677093 0.000000 8.163295 2.023528 3.711745 6.619757 6.078963 6.084664 4.241160 6.817635 6.729263 7.747454 7.684042 7.447239 5.466909 6.952368 9.110082 8.560777 8.148975 10.035376 9.801291 3.244870 1.088587 7.452785 5.883971 6.424289 7.772224 8.627595 7.324647 5.072451 9.540778 8.576390 8.917708 7.409771 8.709983 11.081998 10.703900 1.788441 0.000000 8.052739 2.093171 2.658010 6.209579 6.253446 5.209514 3.923451 7.224126 7.171898 7.124189 7.776334 6.581167 4.913291 6.846061 8.507154 7.541585 8.215620 9.262768 8.848790 2.681056 1.091627 8.035732 6.333666 7.120114 8.170092 8.725282 7.195098 5.250554 9.087064 7.415547 8.805820 7.456761 8.953852 10.333120 9.669787 1.786751 1.788389 0.000000 5.466965 3.980268 2.069678 3.175897 4.942453 1.014067 2.718271 7.011255 6.391011 3.233057 7.073407 2.165970 2.067353 4.539418 4.508948 2.923938 8.057526 4.893731 4.269457 2.639740 4.692655 8.070001 6.725225 6.763539 6.923816 7.592197 6.129921 4.392767 5.390802 2.869710 8.336550 7.808549 9.015571 5.974756 5.058532 4.664864 5.714699 4.656286 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996750 0.2459417 0.1487117 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 -989.426127851904 -989.489252604919 -0.063124753015 -989.489287483159 -0.000034878240 -989.489559571778 -0.000272088619 -989.489584939062 -0.000025367284 -989.489589224952 -0.000004285890 -989.489589518805 -0.000000293853 -989.489589539164 -0.000000020359 -989.489589542514 -0.000000003350 -989.489589542736 -0.000000000222 -989.489589542739 -0.000000000004 -989.489589543 11 9.850117780925e+02 -5.678647037016e+03 2.018799168670e+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. PT10403.200S Fri Mar 18 04:56:40 2022 -19.16916 -19.11212 -19.10396 -14.39565 -14.37809 -14.33765 -14.31192 -10.32520 -10.31996 -10.31513 -10.23114 -10.22977 -10.21539 -10.19973 -10.18635 -10.18398 -10.18040 -10.17800 -10.16030 -10.15617 -10.14903 -1.11291 -1.08090 -1.04711 -1.01864 -0.94671 -0.92953 -0.91988 -0.85945 -0.79175 -0.76442 -0.76016 -0.73481 -0.72343 -0.69199 -0.65274 -0.64157 -0.62749 -0.59395 -0.59000 -0.57922 -0.55037 -0.54431 -0.54031 -0.52203 -0.50685 -0.48805 -0.48565 -0.48100 -0.46382 -0.45598 -0.45404 -0.44977 -0.44367 -0.43743 -0.43168 -0.41795 -0.41760 -0.41015 -0.38178 -0.37952 -0.37130 -0.36925 -0.36509 -0.36241 -0.34619 -0.33814 -0.33293 -0.32504 -0.32329 -0.31343 -0.30545 -0.29451 -0.28023 -0.27014 -0.25233 -0.23103 -0.04520 -0.02210 -0.00397 -0.00038 0.01257 0.01541 0.02091 0.02401 0.02813 0.03031 0.03943 0.04162 0.04413 0.04657 0.05196 0.05376 0.05539 0.06257 0.06545 0.06781 0.07231 0.07641 0.07831 0.08006 0.08320 0.08672 0.08950 0.09685 0.10109 0.10335 0.11063 0.11286 0.11923 0.12260 0.12628 0.12861 0.13101 0.13566 0.13938 0.14263 0.14657 0.14801 0.15129 0.15302 0.15607 0.15718 0.16119 0.16550 0.16898 0.17331 0.17428 0.17704 0.17787 0.18348 0.18398 0.18744 0.19108 0.19330 0.19525 0.19783 0.19945 0.20278 0.20686 0.20837 0.20941 0.21348 0.21682 0.21768 0.22228 0.22330 0.22639 0.23089 0.23310 0.23732 0.24076 0.24281 0.24562 0.24696 0.25312 0.25428 0.25750 0.26010 0.26463 0.26634 0.27033 0.27798 0.27864 0.27925 0.28252 0.28609 0.29099 0.29255 0.29722 0.29849 0.30182 0.30398 0.30893 0.30980 0.31293 0.31711 0.32306 0.32611 0.33009 0.33282 0.33896 0.34083 0.34349 0.34442 0.34742 0.35536 0.36088 0.36519 0.36575 0.36770 0.37474 0.37669 0.37850 0.38530 0.39434 0.39897 0.39957 0.40568 0.41190 0.41262 0.41535 0.41900 0.42347 0.42772 0.43178 0.43672 0.44015 0.44285 0.44454 0.45058 0.45286 0.45638 0.46527 0.47208 0.47256 0.48102 0.48615 0.49002 0.49467 0.49837 0.50780 0.50866 0.51013 0.51523 0.51906 0.52513 0.52694 0.53106 0.53623 0.53669 0.54013 0.54461 0.55263 0.55569 0.56056 0.56524 0.57196 0.57678 0.58078 0.58316 0.58450 0.58999 0.59341 0.59864 0.60545 0.60781 0.61098 0.61471 0.61656 0.62009 0.62307 0.62999 0.63128 0.63687 0.64110 0.64371 0.64580 0.64734 0.65398 0.65938 0.66106 0.66628 0.66696 0.67063 0.67527 0.68016 0.68527 0.69114 0.69407 0.70200 0.70322 0.70689 0.71675 0.71883 0.72492 0.72623 0.72915 0.73034 0.73472 0.74061 0.74183 0.74910 0.75423 0.75631 0.76151 0.76714 0.77024 0.77549 0.77806 0.78574 0.79226 0.79993 0.80611 0.81130 0.81435 0.82131 0.82352 0.82843 0.84330 0.84475 0.85087 0.85397 0.85701 0.86626 0.87110 0.87520 0.88269 0.88639 0.89034 0.89560 0.90746 0.91104 0.91752 0.92238 0.92458 0.93459 0.93951 0.95651 0.96071 0.96826 0.97026 0.97977 0.98839 0.98861 0.99356 1.00053 1.00492 1.01391 1.02081 1.02773 1.02962 1.03408 1.03729 1.04208 1.05254 1.05476 1.06066 1.06780 1.06995 1.07395 1.08005 1.08521 1.09559 1.09754 1.10336 1.10569 1.10765 1.11033 1.11444 1.12253 1.13242 1.13431 1.14142 1.14309 1.15252 1.15631 1.16075 1.16531 1.16993 1.17376 1.17835 1.18307 1.18487 1.19352 1.19851 1.20105 1.21098 1.21187 1.21402 1.22090 1.22346 1.22929 1.23418 1.24139 1.24377 1.24619 1.25116 1.25826 1.26355 1.26591 1.27401 1.27967 1.28155 1.29186 1.29478 1.29903 1.30158 1.30592 1.31498 1.32043 1.32416 1.33580 1.33741 1.34016 1.34237 1.35254 1.36020 1.36358 1.36604 1.36765 1.37413 1.37697 1.38194 1.38622 1.39235 1.39501 1.40595 1.41043 1.41658 1.42749 1.43159 1.43758 1.44054 1.44223 1.44999 1.45364 1.45459 1.46209 1.46890 1.47643 1.47916 1.48723 1.48807 1.49078 1.49788 1.50099 1.50995 1.51595 1.52596 1.52757 1.53099 1.53704 1.55074 1.56020 1.56666 1.57068 1.57935 1.59339 1.59877 1.60770 1.62345 1.63394 1.63491 1.64262 1.65049 1.66553 1.66884 1.67220 1.67965 1.69497 1.71207 1.72115 1.72518 1.74693 1.75085 1.76313 1.76906 1.78003 1.78505 1.79311 1.79888 1.81241 1.82009 1.83575 1.84295 1.85208 1.87062 1.87341 1.88305 1.89524 1.89969 1.90300 1.91514 1.92136 1.93605 1.94617 1.95247 1.95750 1.96138 1.96572 1.97648 1.98293 1.98545 1.99195 2.00966 2.01696 2.01753 2.02209 2.02724 2.03261 2.04545 2.05347 2.05740 2.07096 2.07877 2.09023 2.10033 2.10251 2.11502 2.12333 2.13075 2.13993 2.14570 2.16508 2.17438 2.18128 2.20820 2.21253 2.22099 2.23336 2.25326 2.27656 2.29449 2.30861 2.31380 2.31990 2.33729 2.34976 2.36939 2.37625 2.38664 2.39564 2.40589 2.41978 2.42388 2.42764 2.44295 2.46192 2.47250 2.47922 2.49654 2.51788 2.54418 2.54891 2.55343 2.57912 2.59296 2.59597 2.60459 2.61804 2.62766 2.64264 2.68068 2.68964 2.70127 2.72057 2.72312 2.74017 2.74578 2.75399 2.75971 2.77246 2.77841 2.78758 2.79591 2.79716 2.80912 2.81402 2.82879 2.83337 2.84746 2.84925 2.85969 2.86315 2.87178 2.87353 2.89262 2.89478 2.89842 2.90080 2.90379 2.91697 2.92418 2.92799 2.93166 2.93557 2.93864 2.95512 2.96197 2.96826 2.97187 2.98160 2.98413 3.00725 3.02007 3.03399 3.04155 3.04457 3.05218 3.05626 3.06744 3.07994 3.08770 3.09167 3.10100 3.10395 3.13750 3.14171 3.15089 3.15792 3.17445 3.18722 3.19412 3.19756 3.20464 3.21078 3.21768 3.22248 3.24155 3.24648 3.25265 3.25800 3.26098 3.27571 3.28134 3.28352 3.29271 3.30440 3.31171 3.31785 3.32552 3.33383 3.34014 3.34980 3.35496 3.35863 3.37282 3.37481 3.38355 3.39602 3.40765 3.42057 3.44228 3.45305 3.45575 3.46637 3.47615 3.49299 3.50284 3.50744 3.51462 3.53121 3.53508 3.54108 3.56352 3.57056 3.58281 3.58662 3.59466 3.60311 3.61203 3.61610 3.62891 3.63474 3.64001 3.65603 3.66063 3.66998 3.67642 3.68249 3.68930 3.69623 3.70729 3.71936 3.72487 3.73676 3.75581 3.76989 3.77276 3.79266 3.79655 3.80633 3.81677 3.82647 3.83844 3.84331 3.85611 3.86141 3.87324 3.88344 3.88735 3.89611 3.90526 3.91106 3.92295 3.94890 3.96153 3.98436 3.98778 4.00537 4.01756 4.03290 4.04026 4.05173 4.05952 4.09421 4.11369 4.11822 4.12344 4.12734 4.13671 4.15012 4.16017 4.16656 4.17512 4.20159 4.21229 4.22731 4.22984 4.23348 4.24169 4.25119 4.25747 4.27808 4.28452 4.29762 4.29959 4.30537 4.31021 4.31772 4.32415 4.33246 4.34239 4.34619 4.35646 4.36410 4.37951 4.38566 4.38788 4.40610 4.40935 4.41773 4.42054 4.42420 4.44887 4.45772 4.46340 4.47163 4.47322 4.48041 4.48857 4.50095 4.50591 4.50850 4.51653 4.53373 4.55874 4.56308 4.57170 4.57856 4.58663 4.60783 4.61670 4.62276 4.62797 4.63307 4.65747 4.65952 4.67523 4.69950 4.71333 4.71644 4.72437 4.74082 4.76616 4.76949 4.77383 4.79110 4.80659 4.82272 4.82580 4.84272 4.85794 4.86807 4.88294 4.90718 4.96416 4.97077 4.98836 5.00254 5.02836 5.06492 5.07983 5.08408 5.09752 5.11803 5.14199 5.14321 5.14800 5.16488 5.17054 5.21063 5.22036 5.23694 5.27176 5.28980 5.31225 5.33336 5.35245 5.37207 5.38003 5.39461 5.46596 5.46738 5.48067 5.53213 5.54654 5.56878 5.58712 5.59387 5.59605 5.63326 5.65462 5.66821 5.67702 5.69538 5.72498 5.73923 5.74270 5.76059 5.78643 5.79629 5.79816 5.82231 5.83337 5.85907 5.87618 5.88514 5.94033 5.97267 5.98317 5.99456 6.03448 6.08731 6.12787 6.16497 6.25377 6.30837 6.30987 6.31385 6.36357 6.42732 6.50202 6.57050 6.66989 6.71801 6.80935 6.93574 7.01029 7.07710 7.10221 7.10682 7.12340 7.16187 7.17281 7.20339 7.21843 7.22074 7.24657 7.24996 7.26014 7.27915 7.29350 7.31700 7.31784 7.33950 7.35710 7.36830 7.37236 7.37920 7.38411 7.39009 7.40604 7.42764 7.43186 7.47645 7.49002 7.50429 7.50823 7.53031 7.55890 7.57824 7.59559 7.63408 7.64793 7.66434 7.69887 7.71815 7.77483 7.83073 7.85138 7.88103 7.91948 7.93273 7.94382 7.95373 7.96188 7.97435 8.00190 8.02975 8.05248 8.08304 8.09666 8.16669 8.16938 8.19173 8.22328 8.23156 8.23991 8.27533 8.29779 8.35296 8.37672 8.38710 8.41219 8.53265 8.53483 8.56961 8.66489 8.67832 9.37780 10.36627 10.38299 10.41934 10.46772 10.52793 10.59372 10.62637 10.68372 10.74184 10.78360 10.87208 10.96714 11.06618 11.16514 11.19961 11.34612 11.36590 11.52625 11.54751 11.87983 14.37312 14.40710 14.42255 14.46065 14.51885 14.52166 14.53737 14.65739 14.68365 14.79250 14.89671 14.98586 15.07320 15.11833 15.20533 24.11357 24.24531 24.30492 24.38190 24.49428 24.54224 24.93820 25.03415 25.14208 25.19141 25.26369 25.39549 25.42809 25.80482 36.07485 36.19919 36.24802 36.38592 50.21909 50.46512 50.48637 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 -0.829147 -0.547988 -0.768998 -1.002567 -0.698460 -1.004044 -1.100665 -0.189276 0.005969 0.399201 -0.280983 0.189006 1.528727 1.015398 0.027777 0.130345 -0.530975 -0.469666 -0.249615 1.126476 -0.010229 0.149144 0.169289 0.139842 0.175585 0.165598 0.189838 0.356208 0.189843 0.167924 0.144995 0.153896 0.152746 0.153120 0.154084 0.161790 0.157261 0.161981 0.316572 -0.00000 0.4315 2.1842 0.5742 2.2992 -102.4120 -126.1384 -126.3891 -4.1223 5.5448 -1.6303 15.9012 -7.8252 -8.0759 -4.1223 5.5448 -1.6303 39.6982 88.2639 -8.7261 -31.2068 1.1789 3.5463 -14.9589 17.4133 0.9463 -4.8729 -4894.4538 -3707.6123 -636.8973 -29.4091 185.9581 -310.7334 -27.6373 20.1328 19.4423 -1407.4265 -1030.4470 -790.8902 41.9895 -6.6042 14.3881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 18-Mar-2022 0 Single Point benomyl CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4895895 RMSD=3.600e-09 Dipole=0.0644589,0.8962515,-0.1042322 Quadrupole=11.7337182,-6.188563,-5.5451552,-2.3324687,4.8869053,-0.039313 PG=C01 [X(C14H18N4O3)] 0 -0.3273159355 -2.5511336997 0.5593140528 0 2.4422444203 3.0519212973 0.6886050812 0 0.3699243059 3.7341577829 0.1033711095 0 -0.6872085873 -0.2981395278 0.294889461 0 1.4065535725 -1.1245806056 0.9750368421 0 -1.4390407443 1.738488581 -0.1303764208 0 0.8819544463 1.487506498 0.4833456743 0 3.3931541642 -2.3444913905 0.0950643953 0 2.4176400466 -2.1425529426 1.2586767264 0 -2.0601962258 -0.4154475663 -0.0379323406 0 2.7427822756 -2.8982523247 -1.1757369962 0 -2.5181648231 0.8827793973 -0.3031415245 0 -0.3317511843 1.0498469848 0.2290405566 0 0.1543187387 -1.4251520812 0.6194434606 0 -2.9295152283 -1.499469689 -0.1251304845 0 -3.8312821467 1.1528858272 -0.6609485803 0 3.7462521956 -3.0815167155 -2.3161483308 0 -4.2529538038 -1.2337031165 -0.4850611203 0 -4.7000670607 0.0660164457 -0.7495644026 0 1.1446702835 2.8222803376 0.3963117388 0 2.8761393286 4.427111631 0.63903095 0 4.1784525802 -3.0302941623 0.43559565 0 3.8857987349 -1.3895880857 -0.1271075058 0 2.9612448379 -1.8217571279 2.1509267152 0 1.9050712518 -3.0750733882 1.4978123913 0 2.2634652567 -3.8570129477 -0.9458099715 0 1.9428744282 -2.2238651485 -1.5011727562 0 1.6812237032 -0.1411634792 0.9284197927 0 -2.5958292436 -2.5042678314 0.0762132297 0 -4.1575377843 2.1665328898 -0.8593448008 0 3.2621268226 -3.4805930978 -3.2129011763 0 4.2143539865 -2.1286820885 -2.5865073375 0 4.545588589 -3.7748444118 -2.0325903713 0 -4.9480911035 -2.0620361567 -0.5596572539 0 -5.7347469685 0.2323827686 -1.0261479822 0 2.3228296489 5.0305757723 1.3610939366 0 3.9329524289 4.4040113937 0.8990968839 0 2.7432791913 4.8356518135 -0.3645093591 0 -1.4160847525 2.7463426807 -0.2400791384