Gaussian 16 GINC-VELLON PAULAPLA Optimization benomyl CONF16 water EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-3266839/Gau-22383.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266839/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF16 water 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 1.2177 1.3316 1.4241 1.2212 1.4043 1.3823 1.4253 1.4501 1.3289 1.0185 1.3781 1.3412 1.0101 1.3047 1.3565 1.5226 1.5243 1.0945 1.0938 1.0912 1.0877 1.3923 1.3865 1.5208 1.0941 1.0942 1.3812 1.3902 1.0767 1.3873 1.0813 1.0906 1.0915 1.0915 1.3923 1.0814 1.0813 1.0902 1.0865 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.078 108.706 123.4777 127.6365 122.2947 118.7663 116.6342 110.7283 126.9034 122.3677 119.7382 113.6819 109.3467 107.7026 110.1427 109.2218 106.4666 112.8264 107.7891 109.0308 109.8367 110.501 106.6325 106.2527 133.4615 120.2706 112.5346 110.3648 109.0905 108.9353 109.5958 106.1161 107.147 130.1372 122.7141 107.1654 122.6919 130.1427 118.3764 126.023 115.5738 117.3258 122.4537 120.2204 116.9622 121.2004 121.8373 111.4196 111.3564 111.2702 107.557 107.5118 107.5217 121.921 118.6557 119.4233 120.803 119.48 119.7168 122.5001 109.5585 127.9414 111.8277 105.9145 111.8048 108.9314 109.3178 108.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.0154 -179.964 61.6754 -179.7942 -61.2848 -0.0243 -178.553 -175.481 5.9903 -0.1277 179.964 175.0863 -4.822 7.676 -170.5571 -166.8873 14.8795 97.7169 -140.836 -25.4536 -64.4546 56.9925 172.3748 10.1709 -171.7513 172.6986 -9.2235 -0.2527 179.2736 -179.9591 -0.4328 0.236 -179.8649 179.9581 -0.1428 177.7684 -2.117 -178.0865 1.9355 64.169 -56.1108 -173.4816 -59.3713 -179.651 62.9782 -174.6755 65.0448 -52.326 179.2551 -58.8228 57.3955 -57.6392 64.2829 -179.4988 58.9528 -179.1251 -62.9067 0.163 -179.4066 178.9265 -0.6431 178.9147 -1.0525 0.5502 -179.417 -179.4784 -59.3911 60.5502 57.7928 177.8801 -62.1786 -57.9058 62.1815 -177.8772 -179.2327 0.6398 0.2293 -179.8983 -0.0881 179.8712 179.8798 -0.1608 0.2439 -179.9186 -179.6276 0.2099 -0.3177 179.8452 179.7233 -0.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1704.0272390333 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= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.40D-07 NBFU= 568 Berny optimization. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00399 0.00463 0.00479 0.00648 0.01372 0.01532 0.01704 0.01881 0.01976 0.02077 0.02163 0.02203 0.02221 0.02227 0.02233 0.02252 0.02283 0.02284 0.02301 0.02377 0.02595 0.02833 0.03483 0.03576 0.03644 0.04617 0.04823 0.04908 0.05252 0.05552 0.05562 0.05619 0.08362 0.08537 0.09645 0.10173 0.10748 0.12015 0.12195 0.12321 0.12971 0.13554 0.15311 0.15821 0.15996 0.16000 0.16000 0.16003 0.16004 0.16010 0.16047 0.16069 0.16080 0.21840 0.21923 0.21977 0.22025 0.22290 0.22622 0.23462 0.24056 0.24598 0.24710 0.24966 0.25007 0.25123 0.25923 0.29470 0.29986 0.30329 0.31228 0.32759 0.34314 0.34359 0.34399 0.34438 0.34636 0.34652 0.34706 0.34790 0.34829 0.34988 0.35159 0.35447 0.35829 0.35834 0.35866 0.36450 0.37489 0.38919 0.40947 0.42813 0.43499 0.44337 0.45077 0.45936 0.46391 0.46665 0.47105 0.48050 0.48367 0.49813 0.53952 0.56078 0.57959 0.61745 0.79271 0.85486 0.95988 0.96173 -4.52882803e-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 2.32362 2.55820 2.73010 2.33131 2.67999 2.63862 2.71930 2.76974 2.52562 1.92911 2.62397 2.55349 1.91555 2.48804 2.57319 2.89248 2.89332 2.07113 2.07155 2.06317 2.06035 2.64732 2.63048 2.89083 2.07006 2.07258 2.62151 2.64025 2.03624 2.63479 2.04599 2.06736 2.06929 2.06932 2.64563 2.04763 2.04743 2.06170 2.05585 2.06165 2.03001 1.89120 2.15941 2.23171 2.11323 2.08897 2.03399 1.93380 2.23253 2.11684 2.08173 1.98499 1.90232 1.87976 1.91733 1.91109 1.86420 1.97501 1.86219 1.89001 1.92479 1.92885 1.87937 1.85833 2.32345 2.10129 1.96399 1.91252 1.90289 1.90846 1.91538 1.85757 1.86972 2.27416 2.13928 1.87172 2.14784 2.26363 2.07027 2.18927 2.02331 2.04788 2.12236 2.11295 2.04205 2.11015 2.13098 1.94462 1.93843 1.93675 1.88161 1.88101 1.87869 2.12634 2.07168 2.08516 2.10951 2.08448 2.08919 2.12608 1.91678 2.24032 1.92817 1.83748 1.92815 1.92435 1.92023 1.92411 0.00065 -3.13871 1.06371 3.14103 -1.06513 0.00112 -3.12321 -3.09902 0.05983 -0.00313 3.14018 3.09480 -0.04508 0.10943 -3.00594 -2.98233 0.18549 1.39795 -2.76534 -0.74665 -1.40795 0.71195 2.73064 0.17575 -2.99410 2.99173 -0.17812 -0.00332 3.13078 -3.14086 -0.00676 0.00401 -3.13945 -3.14133 -0.00160 3.14039 0.00092 -3.13335 0.01067 1.11866 -0.96561 -3.04161 -1.02698 -3.11125 1.09594 -3.04331 1.15560 -0.92039 3.13436 -1.02156 1.00509 -1.01142 1.11584 -3.14070 1.03068 -3.12524 -1.09860 0.00126 -3.13356 3.12825 -0.00657 3.12855 -0.01304 0.00614 -3.13545 -3.13942 -1.04141 1.04766 1.01421 3.11221 -1.08191 -1.01723 1.08078 -3.11334 -3.13136 0.00817 0.00173 3.14126 -0.00134 3.14016 3.14025 -0.00144 0.00317 -3.14093 -3.13633 0.00275 -0.00342 3.14069 3.13828 -0.00080 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00035 -0.00015 -0.00005 -0.00002 -0.00030 0.00020 -0.00012 0.00009 -0.00001 0.00002 0.00009 -0.00002 0.00013 -0.00017 -0.00010 -0.00002 0.00002 0.00004 0.00005 0.00004 0.00006 0.00003 -0.00005 0.00002 0.00004 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00010 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00011 -0.00011 -0.00004 0.00012 -0.00026 -0.00004 -0.00003 -0.00015 0.00019 0.00014 0.00004 0.00010 -0.00001 -0.00001 -0.00002 -0.00010 0.00012 0.00006 0.00009 -0.00009 0.00004 -0.00024 -0.00005 0.00003 0.00001 0.00006 0.00008 -0.00001 -0.00002 -0.00001 -0.00011 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00004 -0.00000 0.00023 -0.00023 -0.00000 0.00011 -0.00011 0.00001 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0.00055 0.00060 -0.00130 -0.00146 -0.00259 -0.00275 -0.00090 -0.00090 -0.00072 -0.00185 -0.00185 -0.00166 -0.00023 -0.00005 0.00073 0.00090 -0.00044 0.00007 0.00244 0.00295 0.00064 0.00059 -0.00202 -0.00207 0.00091 0.00096 0.00035 0.00040 0.00056 0.00063 0.00035 0.00062 0.00070 0.00042 0.00056 0.00064 0.00035 0.00064 0.00058 0.00067 0.00052 0.00045 0.00054 0.00064 0.00057 0.00066 0.00007 -0.00040 0.00056 0.00009 0.00044 0.00046 -0.00021 -0.00019 0.00061 0.00060 0.00057 0.00072 0.00071 0.00068 0.00060 0.00059 0.00055 -0.00048 -0.00053 0.00010 0.00005 0.00014 0.00007 0.00011 0.00005 -0.00017 -0.00011 -0.00012 -0.00007 0.00006 -0.00000 0.00012 0.00006 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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-0.00003 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00008 0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 2.32363 2.55818 2.73012 2.33132 2.68000 2.63862 2.71930 2.76972 2.52562 1.92911 2.62397 2.55349 1.91555 2.48805 2.57319 2.89246 2.89332 2.07114 2.07156 2.06318 2.06035 2.64733 2.63049 2.89082 2.07006 2.07259 2.62151 2.64024 2.03624 2.63479 2.04599 2.06737 2.06930 2.06933 2.64564 2.04763 2.04743 2.06170 2.05585 2.06164 2.03000 1.89120 2.15942 2.23172 2.11329 2.08898 2.03402 1.93380 2.23253 2.11685 2.08174 1.98500 1.90233 1.87976 1.91733 1.91108 1.86418 1.97501 1.86221 1.89002 1.92478 1.92885 1.87934 1.85832 2.32347 2.10127 1.96400 1.91253 1.90289 1.90845 1.91537 1.85756 1.86972 2.27415 2.13929 1.87173 2.14784 2.26361 2.07028 2.18926 2.02331 2.04789 2.12237 2.11293 2.04205 2.11015 2.13098 1.94462 1.93844 1.93675 1.88160 1.88101 1.87869 2.12635 2.07168 2.08516 2.10951 2.08448 2.08919 2.12607 1.91677 2.24034 1.92815 1.83747 1.92814 1.92435 1.92026 1.92412 0.00061 -3.13872 1.06370 3.14101 -1.06515 0.00115 -3.12324 -3.09910 0.05969 -0.00320 3.14019 3.09483 -0.04496 0.10936 -3.00604 -2.98253 0.18526 1.39832 -2.76496 -0.74628 -1.40789 0.71201 2.73069 0.17561 -2.99421 2.99189 -0.17793 -0.00340 3.13078 -3.14044 -0.00626 0.00411 -3.13945 3.14150 -0.00206 3.14050 0.00114 -3.13330 0.01075 1.11866 -0.96563 -3.04158 -1.02700 -3.11130 1.09594 -3.04332 1.15557 -0.92038 3.13433 -1.02158 1.00506 -1.01143 1.11584 -3.14071 1.03064 -3.12527 -1.09863 0.00128 -3.13360 3.12832 -0.00656 3.12861 -0.01300 0.00614 -3.13547 -3.13943 -1.04143 1.04764 1.01417 3.11218 -1.08194 -1.01724 1.08076 -3.11335 -3.13145 0.00809 0.00174 3.14127 -0.00134 3.14015 3.14026 -0.00143 0.00315 -3.14093 -3.13636 0.00274 -0.00340 3.14069 3.13829 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001084 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.757242e-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 1.2296 1.3537 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3512 1.0137 1.3166 1.3617 1.5306 1.5311 1.096 1.0962 1.0918 1.0903 1.4009 1.392 1.5298 1.0954 1.0968 1.3872 1.3972 1.0775 1.3943 1.0827 1.094 1.095 1.095 1.4 1.0836 1.0835 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3112 108.3578 123.7253 127.8676 121.079 119.6894 116.5392 110.7986 127.9148 121.2862 119.2741 113.7315 108.9949 107.7024 109.8547 109.4977 106.8106 113.1596 106.6955 108.2894 110.2822 110.5148 107.6801 106.4742 133.1241 120.3948 112.5282 109.5791 109.0278 109.3466 109.7431 106.4307 107.1271 130.2996 122.5719 107.2417 123.0619 129.6963 118.6179 125.4359 115.9271 117.3349 121.6022 121.063 117.0007 120.9029 122.0963 111.4184 111.0641 110.9674 107.8082 107.7742 107.6412 121.8304 118.6986 119.471 120.8661 119.432 119.7018 121.8152 109.8236 128.361 110.4759 105.28 110.4748 110.2573 110.0209 110.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.037 -179.8347 60.9459 179.9678 -61.0272 0.0644 -178.9468 -177.5611 3.4277 -0.1793 179.9188 177.3189 -2.583 6.2697 -172.2274 -170.8751 10.6278 80.0966 -158.4423 -42.7799 -80.6695 40.7917 156.4541 10.0699 -171.5494 171.4138 -10.2055 -0.1904 179.3804 -179.9578 -0.3871 0.2298 -179.877 180.0151 -0.0917 179.9308 0.0526 -179.528 0.6111 64.0944 -55.3254 -174.2712 -58.8419 -178.2616 62.7925 -174.369 66.2112 -52.7346 179.5859 -58.5309 57.5875 -57.9502 63.933 -179.9486 59.0535 -179.0633 -62.9449 0.0719 -179.5396 179.2352 -0.3763 179.2528 -0.7472 0.3521 -179.6479 -179.8753 -59.6684 60.0263 58.1097 178.3166 -61.9887 -58.2829 61.924 -178.3813 -179.4139 0.4679 0.0993 179.9812 -0.0767 179.9177 179.9232 -0.0824 0.1816 -179.9621 -179.6987 0.1576 -0.1957 179.9484 179.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368500339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.150698 0.000000 6.261972 2.238780 0.000000 2.272443 4.550528 4.142068 0.000000 2.269884 4.257394 4.998297 2.330829 0.000000 4.430631 4.153801 2.702665 2.191780 4.151021 0.000000 4.153189 2.196040 2.317002 2.358246 2.681573 2.399393 0.000000 3.705628 5.202576 6.515999 4.477276 2.476661 6.162003 4.392627 0.000000 2.836782 5.122305 6.240145 3.696888 1.450052 5.582073 3.952020 1.522567 0.000000 2.784461 5.678529 4.789023 1.404262 3.643024 2.229058 3.511981 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3.591363 5.941056 2.518775 4.862025 7.867645 7.305151 2.445289 8.140326 1.387243 3.610591 4.912506 2.852203 0.000000 5.516015 5.973867 7.286043 5.959848 4.493195 7.243242 5.563692 2.545413 3.923025 7.077487 1.529760 7.788449 6.123217 5.158612 7.764586 9.025785 0.000000 4.281517 8.039243 6.811612 3.768170 5.841892 4.108852 5.892662 7.474195 6.930769 2.382389 8.161301 2.742549 4.593444 4.548347 1.397158 2.430407 8.996602 0.000000 5.268283 7.876507 6.314657 4.161926 6.453846 3.716520 5.891161 8.244115 7.698062 2.775117 8.724465 2.371643 4.582164 5.257865 2.444444 1.394272 9.560873 1.400005 0.000000 5.563970 1.353739 1.233677 3.618110 4.006998 2.849372 1.361671 5.730818 5.208281 4.575266 5.166533 4.201959 2.311047 4.358549 5.960764 5.351934 6.261660 6.807701 6.560918 0.000000 7.673264 1.444705 2.655954 5.931899 5.769385 5.143765 3.559096 7.020846 6.641470 6.951668 6.080314 6.525121 4.679048 6.452151 8.334734 7.576845 7.004860 9.175099 8.852452 2.377718 0.000000 2.931866 6.141767 6.979097 4.141501 2.741370 6.016952 4.801716 1.095996 2.153156 5.109861 2.164548 6.172789 4.880247 2.983549 5.497432 7.379801 2.776800 6.809475 7.637356 5.966983 7.493652 0.000000 4.145120 6.606252 7.891331 5.419575 3.415126 7.304686 5.677600 1.096220 2.136574 6.536488 2.160160 7.601888 6.040413 4.129997 6.955448 8.876661 2.779995 8.318855 9.176603 6.747315 7.893705 1.760069 0.000000 3.806850 5.039218 6.434280 4.409814 2.063890 6.125696 4.221619 2.166424 1.091784 5.717425 2.785154 6.632528 4.786397 3.275318 6.404235 7.986534 4.213278 7.787001 8.479526 5.242224 6.352000 3.062391 2.510983 0.000000 2.574279 6.193585 7.125254 4.028010 2.083248 6.114868 4.793307 2.168237 1.090290 5.068241 3.500119 6.245972 4.888913 2.623216 5.398954 7.492555 4.708399 6.786979 7.706054 6.047458 7.602146 2.509866 2.426246 1.761747 0.000000 4.280895 4.025042 5.255270 4.118621 2.762098 5.264233 3.417604 2.160611 2.799950 5.374608 1.095428 5.962540 4.078505 3.538098 6.296399 7.275578 2.156482 7.540552 7.966227 4.179904 5.231612 2.519439 3.064589 3.098466 3.815253 0.000000 5.179802 4.720802 6.428756 5.401038 3.432161 6.701432 4.575869 2.154538 2.784645 6.742299 1.096762 7.431639 5.417103 4.543158 7.596356 8.788793 2.162539 8.920798 9.447907 5.246246 5.808991 3.063812 2.500224 2.558398 3.754221 1.755708 0.000000 3.150379 3.307833 4.187827 2.459176 1.020842 3.802165 1.881215 2.997342 2.161597 3.876175 3.084082 4.499137 2.451788 2.011860 4.919102 5.885123 4.519401 6.196782 6.603090 3.071103 4.748929 3.359161 3.962200 2.386805 2.982187 2.504691 3.275624 0.000000 2.342065 7.531831 6.910238 2.928465 4.324797 4.404753 5.313514 5.700124 5.139533 2.161175 6.646735 3.409513 4.219910 3.011127 1.077533 3.929694 7.528779 2.160261 3.421522 6.517786 8.855477 5.039994 6.422592 6.063777 4.824564 6.244704 7.397337 4.959189 0.000000 6.240043 6.836589 4.883577 4.407925 6.719301 2.844370 5.257869 8.675729 8.127312 3.424416 8.808377 2.153934 4.127618 5.797412 3.934764 1.082693 9.671297 3.422590 2.172652 5.484492 7.536325 8.232242 9.715653 8.743851 8.394822 7.875456 9.415409 6.531713 5.012282 0.000000 6.367975 5.796734 7.193376 6.498986 5.152331 7.503072 5.751545 3.499661 4.737803 7.634653 2.181581 8.185329 6.442972 5.871134 8.438782 9.410285 1.094002 9.624537 10.061100 6.224752 6.645562 3.784242 3.783631 4.893535 5.621289 2.499459 2.507249 4.978881 8.311081 9.956963 0.000000 6.024938 6.861037 8.286333 6.764637 5.093539 8.202367 6.476689 2.807926 4.236615 7.882786 2.177925 8.694208 7.036891 5.805896 8.470894 9.938538 1.095022 9.736201 10.398845 7.217706 7.885309 3.130580 2.595271 4.439718 4.875977 3.074191 2.525564 5.238613 8.121038 10.632371 1.768802 0.000000 5.260759 6.395407 7.402727 5.779458 4.659233 7.063598 5.706958 2.809246 4.241132 6.736325 2.176725 7.463286 6.054457 5.046727 7.313806 8.614813 1.095038 8.475193 9.059080 6.474650 7.464396 2.593424 3.143727 4.768073 4.917486 2.517952 3.078172 4.785606 7.073891 9.281828 1.768432 1.767756 0.000000 4.792889 9.076906 7.893796 4.690055 6.598794 5.190760 6.905641 8.072307 7.561156 3.364456 8.878998 3.826050 5.622598 5.277421 2.140117 3.405037 9.657802 1.083557 2.150993 7.865532 10.237949 7.344074 8.834771 8.457085 7.290613 8.340126 9.670581 7.058533 2.473621 4.312706 10.347797 10.331081 9.083583 0.000000 6.291786 8.819894 7.126106 5.243446 7.536546 4.638536 6.901847 9.299828 8.772199 3.858413 9.776609 3.359540 5.604973 6.333430 3.417273 2.145341 10.569411 2.153378 1.083455 7.484776 9.722127 8.661045 10.222573 9.558796 8.754094 9.009625 10.515093 7.679585 4.305684 2.502093 11.054411 11.411996 10.027076 2.469935 0.000000 8.076115 2.092895 2.657900 6.211476 6.237882 5.214753 3.923313 7.757919 7.203377 7.128293 6.948838 6.586676 4.915415 6.848142 8.508331 7.545674 7.969914 9.264160 8.851187 2.683271 1.091006 8.225156 8.641175 6.888552 8.090119 6.098853 6.667003 5.234078 9.089405 7.418687 7.672925 8.841243 8.414528 10.332935 9.671560 0.000000 8.159236 2.024631 3.712480 6.624843 6.098157 6.086738 4.245358 7.080895 6.762801 7.752213 6.040419 7.450003 5.471100 6.952644 9.114630 8.561745 6.914374 10.039160 9.803064 3.249087 1.087910 7.678341 7.849525 6.330155 7.755509 5.330147 5.595324 5.091579 9.549147 8.574336 6.477129 7.703530 7.509397 11.085689 10.704626 1.787666 0.000000 8.030333 2.092858 2.658504 6.210826 6.276022 5.209038 3.925308 7.394306 7.186542 7.125619 6.355337 6.581617 4.914066 6.836790 8.509482 7.541232 7.097625 9.265231 8.849506 2.683813 1.090976 7.758616 8.304406 7.014441 8.173886 5.435722 6.207739 5.275146 9.092843 7.412730 6.640238 8.041706 7.455899 10.335806 9.669962 1.787603 1.787492 0.000000 5.463419 3.986587 2.072408 3.176518 4.950803 1.013665 2.722562 6.952854 6.391305 3.232459 6.759534 2.164573 2.067849 4.534262 4.507834 2.920130 7.743858 4.891831 4.266003 2.642505 4.696956 6.801602 8.035168 6.777039 6.951142 5.742622 7.166352 4.405822 5.391766 2.863471 7.874635 8.744825 7.609095 5.972403 5.054235 4.666134 5.719073 4.658350 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386048 0.2298357 0.1494021 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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 -8.93988683e-02 1.12621149e+00 -2.48842213e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007885768 -0.017968663 -0.003594035 0.013122276 -0.005030654 0.002924640 -0.009380591 0.016617179 -0.004179075 0.000085723 -0.004499075 0.000750775 0.003445622 0.001751076 0.003798089 -0.003113534 0.010093804 -0.002048077 0.008005840 -0.001924308 0.002041608 0.000420507 -0.001953528 -0.001465068 0.003155563 -0.006421110 0.003132704 -0.003749118 -0.003132872 -0.000055377 0.000305711 0.002612939 0.000620205 -0.004554056 0.002403236 -0.001268869 0.001964057 0.001133834 0.000548963 0.004853125 0.007425092 0.002235018 -0.000036606 -0.005653328 0.000915622 -0.001828110 0.004872569 -0.000930179 0.002294924 0.000268386 -0.002309005 -0.003730201 -0.003597220 -0.000137075 -0.004884387 0.001778200 -0.001108819 -0.004309242 -0.010814714 0.001210613 0.008029951 0.010806586 -0.000480706 -0.001283129 0.000474038 -0.000975892 0.001110045 -0.001420968 0.000254435 0.001145319 0.001049901 0.001165759 -0.001846633 -0.000319143 -0.000373804 -0.001087143 0.000420613 0.000067260 0.000777515 -0.000172055 0.001700669 0.000021487 0.002446714 -0.000708464 0.001594340 -0.000276870 0.000279576 0.000333862 0.001146869 -0.000044801 0.001463394 0.001956048 -0.000129511 0.001171665 -0.002126868 0.000347560 -0.001585824 -0.000240227 -0.001830892 -0.001164018 -0.001162557 -0.000027065 -0.001482696 0.000446557 -0.000287748 -0.002479451 -0.000636765 0.001144664 0.001341225 -0.001466539 0.000442567 -0.002008584 -0.001089068 -0.001520741 0.001766939 0.002202892 -0.000105525 0.017968663 0.004096950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413570322670 -989.413604137291 -0.000033814621 -989.413604000580 0.000000136712 -989.413604567328 -0.000000566748 -989.413604575742 -0.000000008414 -989.413604580121 -0.000000004379 -989.413604580431 -0.000000000311 -989.413604580524 -0.000000000092 -989.413604581 8 9.853055790961e+02 -5.685010848031e+03 2.021698551717e+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) PT35817.700S Thu Mar 17 04:28:54 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 -0.487509 -0.140578 -0.428770 -0.188082 -0.208463 -0.269730 -0.628043 -0.070777 -0.330741 1.003265 -0.136207 0.390292 0.402005 0.106571 -0.556377 -0.678117 -0.611403 -0.460758 -0.243563 0.259186 -0.160542 0.159327 0.154703 0.177905 0.180260 0.148812 0.148654 0.402630 0.175845 0.165217 0.145991 0.143237 0.145102 0.167805 0.169315 0.175049 0.181935 0.176261 0.420295 -0.00000 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33222 -10.32703 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05332 -1.02448 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60289 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45702 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38029 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03159 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07787 0.08195 0.08584 0.08723 0.09465 0.10052 0.10406 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15731 0.16020 0.16403 0.16582 0.16855 0.17335 0.17519 0.17673 0.18007 0.18227 0.18408 0.19229 0.19330 0.19655 0.19789 0.20095 0.20275 0.20541 0.20881 0.20991 0.21372 0.21603 0.21700 0.22356 0.22739 0.22805 0.23233 0.23638 0.23761 0.24056 0.24635 0.24827 0.25191 0.25337 0.25887 0.26031 0.26349 0.26624 0.26858 0.26872 0.27417 0.27961 0.28546 0.28696 0.28940 0.29113 0.29438 0.29865 0.30220 0.30532 0.30958 0.31326 0.31742 0.31960 0.32214 0.32509 0.32927 0.33214 0.34000 0.34324 0.35257 0.35535 0.35700 0.35983 0.36286 0.37440 0.38213 0.39760 0.40088 0.40461 0.41439 0.41562 0.42791 0.43022 0.43684 0.44378 0.44856 0.45308 0.45822 0.46335 0.46816 0.48202 0.48690 0.49986 0.50854 0.51240 0.52176 0.52411 0.53098 0.53628 0.54001 0.54131 0.54888 0.56177 0.56414 0.57104 0.57411 0.57743 0.58290 0.59289 0.59863 0.60413 0.60892 0.61368 0.62031 0.63297 0.63587 0.64261 0.64613 0.65630 0.65792 0.66311 0.67043 0.67514 0.68395 0.69266 0.69659 0.70306 0.70933 0.71208 0.71471 0.71643 0.72229 0.72813 0.73204 0.73868 0.74528 0.75169 0.75649 0.75907 0.76814 0.76939 0.77502 0.78375 0.79882 0.80549 0.82179 0.82761 0.83784 0.84353 0.85822 0.86437 0.86932 0.88761 0.89253 0.90189 0.90293 0.91986 0.92050 0.93019 0.93317 0.94890 0.95696 0.97314 0.97835 0.98864 0.99058 1.00111 1.00441 1.01010 1.01762 1.01970 1.02990 1.03883 1.05267 1.05722 1.07266 1.07512 1.08484 1.08991 1.09081 1.10265 1.11768 1.12333 1.12707 1.14329 1.14987 1.15507 1.16185 1.16798 1.17183 1.17898 1.19554 1.20701 1.22379 1.24875 1.25979 1.27623 1.28361 1.29291 1.30202 1.31331 1.33406 1.34898 1.36770 1.37170 1.37639 1.38530 1.40213 1.41952 1.43073 1.44670 1.44992 1.47088 1.47381 1.49675 1.50875 1.51360 1.52551 1.53485 1.54262 1.55176 1.55468 1.55752 1.56317 1.56560 1.57341 1.57760 1.58193 1.59290 1.59453 1.61166 1.61922 1.62812 1.63118 1.64376 1.65652 1.66651 1.67123 1.67626 1.68482 1.68991 1.70515 1.71073 1.71418 1.71836 1.73238 1.73719 1.74530 1.74902 1.75563 1.76282 1.77289 1.78738 1.79946 1.81113 1.81840 1.83517 1.84428 1.86543 1.86731 1.87482 1.88072 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93385 1.94769 1.96010 1.98121 1.99417 2.01199 2.01910 2.02969 2.03945 2.05811 2.07629 2.08965 2.10191 2.10992 2.11816 2.12584 2.13051 2.14769 2.17595 2.18519 2.19635 2.20617 2.21012 2.22218 2.23258 2.24106 2.26596 2.28061 2.30942 2.32016 2.33205 2.34394 2.37583 2.39640 2.40304 2.41296 2.42429 2.43376 2.44208 2.45818 2.46770 2.47918 2.49002 2.50050 2.51873 2.52813 2.53679 2.53917 2.54342 2.54834 2.54983 2.56921 2.58913 2.59744 2.61375 2.61768 2.62845 2.63828 2.64390 2.66517 2.67262 2.67894 2.70153 2.70479 2.71698 2.72479 2.73397 2.73576 2.74353 2.74716 2.76769 2.77423 2.78192 2.78777 2.80134 2.80959 2.81391 2.81823 2.82759 2.83102 2.84903 2.85844 2.86329 2.87119 2.88008 2.88492 2.89101 2.91031 2.91738 2.93060 2.93630 2.95181 2.95751 2.98912 2.99947 3.00102 3.01497 3.02573 3.04465 3.04874 3.06401 3.07557 3.11071 3.12288 3.20617 3.21159 3.24741 3.25819 3.30529 3.31890 3.34100 3.34509 3.36025 3.39946 3.41781 3.43888 3.46596 3.48461 3.52861 3.54696 3.56930 3.59727 3.63067 3.63776 3.67218 3.71241 3.75615 3.78666 3.79597 3.81910 3.82306 3.83380 3.85614 3.87189 3.88013 3.89419 3.89969 3.92029 3.94544 3.96930 3.98744 4.03366 4.03792 4.06404 4.10046 4.11889 4.12616 4.21779 4.22441 4.36022 4.46441 4.70645 4.78126 4.83842 4.88617 4.95461 4.97849 5.03761 5.07834 5.09464 5.17461 5.25817 5.32216 5.34433 5.43117 5.70083 5.81418 5.88187 23.62016 23.81628 23.85095 23.87468 23.88957 23.90934 23.92082 23.93760 23.95316 23.96704 23.98508 24.06266 24.09757 24.18612 35.52206 35.64006 35.69842 35.72808 49.91913 50.00237 50.03694 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 -0.478727 -0.163413 -0.426230 -0.166868 -0.233804 -0.278065 -0.611125 -0.057202 -0.323498 1.007762 -0.152656 0.386481 0.346300 0.094766 -0.539031 -0.672261 -0.619045 -0.464391 -0.234799 0.247551 -0.137543 0.158667 0.152778 0.181731 0.185976 0.154235 0.147236 0.410677 0.179563 0.167844 0.146579 0.144092 0.144534 0.170776 0.172080 0.176259 0.183661 0.176974 0.422136 -0.00000 8.71200693e-02 1.04283537e+00 1.87778561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2214 2.6506 0.4773 2.7023 -99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345 18.9594 -10.5890 -8.3703 2.1408 6.1513 0.3345 40.7450 72.1869 -10.5273 -43.1233 21.6746 7.9006 -16.8755 12.0650 -5.2423 -1.9113 -5188.4923 -3535.4150 -598.7998 -75.4273 175.7638 -228.0923 -34.6693 10.4581 19.0330 -1286.3078 -1103.8637 -690.2879 55.7395 41.1284 4.0395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136046 7.505E-9 5.915E-6 13.2427829,-7.2235996,-6.0191832,-4.0482657,4.9038234,-0.9397065 C01 [X(C14H18N4O3)] 0.0164566 1.0596977 -0.0844173 -0.000003393 -0.000002867 -0.000002043 0.000017225 -0.000002488 0.000007294 -0.000002686 0.000014904 -0.000000165 0.000001840 0.000020476 -0.000004501 0.000010491 -0.000006877 -0.000007410 0.000002782 0.000009968 -0.000020228 0.000014164 0.000002306 -0.000003477 -0.000003107 0.000004633 0.000006453 -0.000006959 0.000010602 -0.000006245 -0.000002000 -0.000006259 0.000001548 -0.000002244 -0.000006726 -0.000005135 -0.000002184 0.000006473 0.000002240 -0.000002744 -0.000018252 0.000013911 -0.000003261 -0.000007085 0.000005781 -0.000001606 0.000002523 -0.000000816 -0.000002737 -0.000000222 -0.000003659 -0.000002255 -0.000000421 0.000007702 0.000003535 -0.000004922 -0.000000877 -0.000000577 0.000012127 -0.000003047 -0.000014458 -0.000012863 -0.000003361 -0.000001916 -0.000000042 -0.000000510 -0.000002726 -0.000002432 -0.000002115 -0.000000377 -0.000003218 -0.000000236 0.000000390 -0.000003986 0.000004348 -0.000001298 -0.000004605 0.000002152 0.000000780 0.000000403 0.000000610 0.000001172 -0.000000529 0.000003477 -0.000000193 -0.000001823 0.000002518 -0.000002984 0.000000875 -0.000002443 0.000001909 0.000003258 -0.000000795 0.000001135 0.000000118 -0.000000361 0.000000950 -0.000002998 0.000000057 -0.000001340 -0.000001782 -0.000001628 -0.000000889 0.000002827 -0.000002685 0.000000488 0.000002932 -0.000001907 0.000001912 -0.000001960 0.000003384 0.000003455 -0.000002284 0.000002994 0.000003440 -0.000001431 0.000000722 -0.000003737 0.000001644 0.000008451 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-VELLON PAULAPLA Optimization benomyl CONF16 water 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 CONF16 water 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/water/CONF16/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 1.2296 1.3537 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3512 1.0137 1.3166 1.3617 1.5306 1.5311 1.096 1.0962 1.0918 1.0903 1.4009 1.392 1.5298 1.0954 1.0968 1.3872 1.3972 1.0775 1.3943 1.0827 1.094 1.095 1.095 1.4 1.0836 1.0835 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 116.3112 108.3578 123.7253 127.8676 121.079 119.6894 116.5392 110.7986 127.9148 121.2862 119.2741 113.7315 108.9949 107.7024 109.8547 109.4977 106.8106 113.1596 106.6955 108.2894 110.2822 110.5148 107.6801 106.4742 133.1241 120.3948 112.5282 109.5791 109.0278 109.3466 109.7431 106.4307 107.1271 130.2996 122.5719 107.2417 123.0619 129.6963 118.6179 125.4359 115.9271 117.3349 121.6022 121.063 117.0007 120.9029 122.0963 111.4184 111.0641 110.9674 107.8082 107.7742 107.6412 121.8304 118.6986 119.471 120.8661 119.432 119.7018 121.8152 109.8236 128.361 110.4759 105.28 110.4748 110.2573 110.0209 110.2435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.037 -179.8347 60.9459 179.9678 -61.0272 0.0644 -178.9468 -177.5611 3.4277 -0.1793 179.9188 177.3189 -2.583 6.2697 -172.2274 -170.8751 10.6278 80.0966 -158.4423 -42.7799 -80.6695 40.7917 156.4541 10.0699 -171.5494 171.4138 -10.2055 -0.1904 179.3804 -179.9578 -0.3871 0.2298 -179.877 -179.9849 -0.0917 179.9308 0.0526 -179.528 0.6111 64.0944 -55.3254 -174.2712 -58.8419 -178.2616 62.7925 -174.369 66.2112 -52.7346 179.5859 -58.5309 57.5875 -57.9502 63.933 -179.9486 59.0535 -179.0633 -62.9449 0.0719 -179.5396 179.2352 -0.3763 179.2528 -0.7472 0.3521 -179.6479 -179.8753 -59.6684 60.0263 58.1097 178.3166 -61.9887 -58.2829 61.924 -178.3813 -179.4139 0.4679 0.0993 179.9812 -0.0767 179.9177 179.9232 -0.0824 0.1816 -179.9621 -179.6987 0.1576 -0.1957 179.9484 179.8099 -0.046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00267 0.00287 0.00337 0.00374 0.00418 0.00453 0.00473 0.00923 0.01165 0.01238 0.01566 0.01612 0.01632 0.01698 0.01870 0.01988 0.02395 0.02493 0.02781 0.02986 0.03035 0.03404 0.03521 0.03760 0.03785 0.03870 0.03921 0.04284 0.04492 0.04535 0.04970 0.05685 0.07007 0.07252 0.08211 0.08318 0.08343 0.09261 0.09895 0.10589 0.10759 0.11538 0.11826 0.11981 0.12106 0.12173 0.12277 0.12515 0.13484 0.13709 0.15699 0.16361 0.17477 0.18523 0.18684 0.18792 0.19182 0.19308 0.19807 0.20695 0.21653 0.22144 0.22305 0.23356 0.23634 0.24150 0.24743 0.27063 0.27651 0.28008 0.29018 0.30460 0.31185 0.32186 0.32326 0.32460 0.32778 0.32889 0.33012 0.33354 0.33448 0.33508 0.33762 0.33812 0.34041 0.34552 0.35528 0.35652 0.35758 0.35830 0.36124 0.36840 0.37370 0.38548 0.39571 0.40244 0.41298 0.41664 0.45083 0.45647 0.46465 0.48149 0.48991 0.50025 0.51138 0.53448 0.71498 0.74308 0.75941 0.81179 Angle between quadratic step and forces= 72.45 degrees. 1 2 0.00036517 0.00000011 0.00000005 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 2.32362 2.55820 2.73010 2.33131 2.67999 2.63862 2.71930 2.76974 2.52562 1.92911 2.62397 2.55349 1.91555 2.48804 2.57319 2.89248 2.89332 2.07113 2.07155 2.06317 2.06035 2.64732 2.63048 2.89083 2.07006 2.07258 2.62151 2.64025 2.03624 2.63479 2.04599 2.06736 2.06929 2.06932 2.64563 2.04763 2.04743 2.06170 2.05585 2.06165 2.03001 1.89120 2.15941 2.23171 2.11323 2.08897 2.03399 1.93380 2.23253 2.11684 2.08173 1.98499 1.90232 1.87976 1.91733 1.91109 1.86420 1.97501 1.86219 1.89001 1.92479 1.92885 1.87937 1.85833 2.32345 2.10129 1.96399 1.91252 1.90289 1.90846 1.91538 1.85757 1.86972 2.27416 2.13928 1.87172 2.14784 2.26363 2.07027 2.18927 2.02331 2.04788 2.12236 2.11295 2.04205 2.11015 2.13098 1.94462 1.93843 1.93675 1.88161 1.88101 1.87869 2.12634 2.07168 2.08516 2.10951 2.08448 2.08919 2.12608 1.91678 2.24032 1.92817 1.83748 1.92815 1.92435 1.92023 1.92411 0.00065 -3.13871 1.06371 3.14103 -1.06513 0.00112 -3.12321 -3.09902 0.05983 -0.00313 3.14018 3.09480 -0.04508 0.10943 -3.00594 -2.98233 0.18549 1.39795 -2.76534 -0.74665 -1.40795 0.71195 2.73064 0.17575 -2.99410 2.99173 -0.17812 -0.00332 3.13078 -3.14086 -0.00676 0.00401 -3.13945 -3.14133 -0.00160 3.14039 0.00092 -3.13335 0.01067 1.11866 -0.96561 -3.04161 -1.02698 -3.11125 1.09594 -3.04331 1.15560 -0.92039 3.13436 -1.02156 1.00509 -1.01142 1.11584 -3.14070 1.03068 -3.12524 -1.09860 0.00126 -3.13356 3.12825 -0.00657 3.12855 -0.01304 0.00614 -3.13545 -3.13942 -1.04141 1.04766 1.01421 3.11221 -1.08191 -1.01723 1.08078 -3.11334 -3.13136 0.00817 0.00173 3.14126 -0.00134 3.14016 3.14025 -0.00144 0.00317 -3.14093 -3.13633 0.00275 -0.00342 3.14069 3.13828 -0.00080 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00006 -0.00000 0.00001 0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00008 0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 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-0.00012 -0.00014 -0.00032 -0.00026 0.00026 0.00032 -0.00014 -0.00002 0.00076 0.00088 0.00015 0.00002 -0.00068 -0.00081 0.00027 0.00041 0.00005 0.00009 -0.00007 -0.00010 -0.00005 -0.00008 -0.00012 -0.00006 -0.00007 -0.00011 -0.00006 -0.00012 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 -0.00012 0.00007 -0.00004 0.00013 0.00002 0.00005 0.00004 -0.00002 -0.00004 -0.00012 -0.00011 -0.00011 -0.00014 -0.00014 -0.00013 -0.00012 -0.00011 -0.00011 -0.00013 -0.00013 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 2.32362 2.55826 2.73010 2.33133 2.68001 2.63858 2.71935 2.76969 2.52561 1.92911 2.62397 2.55351 1.91555 2.48807 2.57317 2.89246 2.89332 2.07114 2.07156 2.06319 2.06036 2.64733 2.63048 2.89081 2.07006 2.07259 2.62152 2.64024 2.03624 2.63478 2.04600 2.06737 2.06930 2.06933 2.64565 2.04763 2.04743 2.06170 2.05586 2.06165 2.02999 1.89121 2.15940 2.23173 2.11331 2.08901 2.03405 1.93379 2.23251 2.11688 2.08172 1.98500 1.90232 1.87976 1.91733 1.91108 1.86419 1.97500 1.86222 1.89003 1.92479 1.92884 1.87933 1.85832 2.32347 2.10128 1.96400 1.91252 1.90289 1.90846 1.91537 1.85755 1.86972 2.27415 2.13929 1.87173 2.14785 2.26360 2.07027 2.18929 2.02330 2.04788 2.12238 2.11293 2.04205 2.11014 2.13099 1.94462 1.93845 1.93675 1.88160 1.88100 1.87869 2.12635 2.07168 2.08516 2.10951 2.08449 2.08919 2.12605 1.91676 2.24037 1.92817 1.83748 1.92815 1.92434 1.92025 1.92411 0.00059 -3.13873 1.06367 3.14098 -1.06519 0.00115 -3.12326 -3.09919 0.05959 -0.00324 3.14019 3.09489 -0.04488 0.10929 -3.00613 -2.98269 0.18507 1.39841 -2.76486 -0.74619 -1.40808 0.71183 2.73050 0.17544 -2.99436 2.99200 -0.17780 -0.00346 3.13076 -3.14010 -0.00588 0.00416 -3.13942 3.14118 -0.00241 3.14065 0.00133 -3.13330 0.01075 1.11859 -0.96571 -3.04166 -1.02707 -3.11137 1.09587 -3.04339 1.15549 -0.92045 3.13424 -1.02166 1.00497 -1.01153 1.11575 -3.14080 1.03056 -3.12535 -1.09872 0.00132 -3.13360 3.12837 -0.00655 3.12860 -0.01300 0.00612 -3.13548 -3.13953 -1.04152 1.04755 1.01407 3.11208 -1.08203 -1.01735 1.08066 -3.11345 -3.13149 0.00804 0.00174 3.14127 -0.00134 3.14015 3.14026 -0.00143 0.00314 -3.14094 -3.13636 0.00274 -0.00339 3.14070 3.13830 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001739 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.321731e-08 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 1.2296 1.3537 1.4447 1.2337 1.4182 1.3963 1.439 1.4657 1.3365 1.0208 1.3885 1.3512 1.0137 1.3166 1.3617 1.5306 1.5311 1.096 1.0962 1.0918 1.0903 1.4009 1.392 1.5298 1.0954 1.0968 1.3872 1.3972 1.0775 1.3943 1.0827 1.094 1.095 1.095 1.4 1.0836 1.0835 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.3112 108.3578 123.7253 127.8676 121.079 119.6894 116.5392 110.7986 127.9148 121.2862 119.2741 113.7315 108.9949 107.7024 109.8547 109.4977 106.8106 113.1596 106.6955 108.2894 110.2822 110.5148 107.6801 106.4742 133.1241 120.3948 112.5282 109.5791 109.0278 109.3466 109.7431 106.4307 107.1271 130.2996 122.5719 107.2417 123.0619 129.6963 118.6179 125.4359 115.9271 117.3349 121.6022 121.063 117.0007 120.9029 122.0963 111.4184 111.0641 110.9674 107.8082 107.7742 107.6412 121.8304 118.6986 119.471 120.8661 119.432 119.7018 121.8152 109.8236 128.361 110.4759 105.28 110.4748 110.2573 110.0209 110.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.037 -179.8347 60.9459 179.9678 -61.0272 0.0644 -178.9468 -177.5611 3.4277 -0.1793 179.9188 177.3189 -2.583 6.2697 -172.2274 -170.8751 10.6278 80.0966 -158.4423 -42.7799 -80.6695 40.7917 156.4541 10.0699 -171.5494 171.4138 -10.2055 -0.1904 179.3804 -179.9578 -0.3871 0.2298 -179.877 180.0151 -0.0917 179.9308 0.0526 -179.528 0.6111 64.0944 -55.3254 -174.2712 -58.8419 -178.2616 62.7925 -174.369 66.2112 -52.7346 179.5859 -58.5309 57.5875 -57.9502 63.933 -179.9486 59.0535 -179.0633 -62.9449 0.0719 -179.5396 179.2352 -0.3763 179.2528 -0.7472 0.3521 -179.6479 -179.8753 -59.6684 60.0263 58.1097 178.3166 -61.9887 -58.2829 61.924 -178.3813 -179.4139 0.4679 0.0993 179.9812 -0.0767 179.9177 179.9232 -0.0824 0.1816 -179.9621 -179.6987 0.1576 -0.1957 179.9484 179.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.6173439194 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 -0.0364853968 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.245142 0.000000 6.333584 2.261733 0.000000 2.297297 4.604776 4.173350 0.000000 2.281183 4.327450 5.054396 2.353443 0.000000 4.482029 4.181520 2.703247 2.212237 4.190365 0.000000 4.209393 2.221939 2.336922 2.385156 2.719188 2.414953 0.000000 3.424969 5.692991 6.847652 4.416109 2.501140 6.234100 4.636947 0.000000 2.824321 5.247801 6.339835 3.724947 1.465681 5.639486 4.023743 1.530632 0.000000 2.819808 5.733220 4.811452 1.418192 3.680463 2.244164 3.543967 5.576272 4.954015 0.000000 4.498310 4.898518 6.287534 4.828043 3.089698 6.220046 4.351408 1.531079 2.563852 6.080244 0.000000 4.164056 5.507380 4.078959 2.258451 4.590824 1.388544 3.542850 6.575943 5.982459 1.400899 6.823004 0.000000 3.612890 3.455435 2.777055 1.396298 2.890049 1.351247 1.316615 4.977343 4.335568 2.282161 4.984221 2.255302 0.000000 1.229605 5.025116 5.183261 1.438990 1.336503 3.614939 2.998481 3.215732 2.440674 2.519538 3.964140 3.644843 2.546972 0.000000 2.901266 7.091191 6.191299 2.578338 4.484794 3.565021 4.881391 6.115116 5.536620 1.391989 6.859728 2.423513 3.657061 3.174515 0.000000 5.245350 6.694483 4.988493 3.591363 5.941056 2.518775 4.862025 7.867645 7.305151 2.445289 8.140326 1.387243 3.610591 4.912506 2.852203 0.000000 5.516015 5.973867 7.286043 5.959848 4.493195 7.243242 5.563692 2.545413 3.923025 7.077487 1.529760 7.788449 6.123217 5.158612 7.764586 9.025785 0.000000 4.281517 8.039243 6.811612 3.768170 5.841892 4.108852 5.892662 7.474195 6.930769 2.382389 8.161301 2.742549 4.593444 4.548347 1.397158 2.430407 8.996602 0.000000 5.268283 7.876507 6.314657 4.161926 6.453846 3.716520 5.891161 8.244115 7.698062 2.775117 8.724465 2.371643 4.582164 5.257865 2.444444 1.394272 9.560873 1.400005 0.000000 5.563970 1.353739 1.233677 3.618110 4.006998 2.849372 1.361671 5.730818 5.208281 4.575266 5.166533 4.201959 2.311047 4.358549 5.960764 5.351934 6.261660 6.807701 6.560918 0.000000 7.673264 1.444705 2.655954 5.931899 5.769385 5.143765 3.559096 7.020846 6.641470 6.951668 6.080314 6.525121 4.679048 6.452151 8.334734 7.576845 7.004860 9.175099 8.852452 2.377718 0.000000 2.931866 6.141767 6.979097 4.141501 2.741370 6.016952 4.801716 1.095996 2.153156 5.109861 2.164548 6.172789 4.880247 2.983549 5.497432 7.379801 2.776800 6.809475 7.637356 5.966983 7.493652 0.000000 4.145120 6.606252 7.891331 5.419575 3.415126 7.304686 5.677600 1.096220 2.136574 6.536488 2.160160 7.601888 6.040413 4.129997 6.955448 8.876661 2.779995 8.318855 9.176603 6.747315 7.893705 1.760069 0.000000 3.806850 5.039218 6.434280 4.409814 2.063890 6.125696 4.221619 2.166424 1.091784 5.717425 2.785154 6.632528 4.786397 3.275318 6.404235 7.986534 4.213278 7.787001 8.479526 5.242224 6.352000 3.062391 2.510983 0.000000 2.574279 6.193585 7.125254 4.028010 2.083248 6.114868 4.793307 2.168237 1.090290 5.068241 3.500119 6.245972 4.888913 2.623216 5.398954 7.492555 4.708399 6.786979 7.706054 6.047458 7.602146 2.509866 2.426246 1.761747 0.000000 4.280895 4.025042 5.255270 4.118621 2.762098 5.264233 3.417604 2.160611 2.799950 5.374608 1.095428 5.962540 4.078505 3.538098 6.296399 7.275578 2.156482 7.540552 7.966227 4.179904 5.231612 2.519439 3.064589 3.098466 3.815253 0.000000 5.179802 4.720802 6.428756 5.401038 3.432161 6.701432 4.575869 2.154538 2.784645 6.742299 1.096762 7.431639 5.417103 4.543158 7.596356 8.788793 2.162539 8.920798 9.447907 5.246246 5.808991 3.063812 2.500224 2.558398 3.754221 1.755708 0.000000 3.150379 3.307833 4.187827 2.459176 1.020842 3.802165 1.881215 2.997342 2.161597 3.876175 3.084082 4.499137 2.451788 2.011860 4.919102 5.885123 4.519401 6.196782 6.603090 3.071103 4.748929 3.359161 3.962200 2.386805 2.982187 2.504691 3.275624 0.000000 2.342065 7.531831 6.910238 2.928465 4.324797 4.404753 5.313514 5.700124 5.139533 2.161175 6.646735 3.409513 4.219910 3.011127 1.077533 3.929694 7.528779 2.160261 3.421522 6.517786 8.855477 5.039994 6.422592 6.063777 4.824564 6.244704 7.397337 4.959189 0.000000 6.240043 6.836589 4.883577 4.407925 6.719301 2.844370 5.257869 8.675729 8.127312 3.424416 8.808377 2.153934 4.127618 5.797412 3.934764 1.082693 9.671297 3.422590 2.172652 5.484492 7.536325 8.232242 9.715653 8.743851 8.394822 7.875456 9.415409 6.531713 5.012282 0.000000 6.367975 5.796734 7.193376 6.498986 5.152331 7.503072 5.751545 3.499661 4.737803 7.634653 2.181581 8.185329 6.442972 5.871134 8.438782 9.410285 1.094002 9.624537 10.061100 6.224752 6.645562 3.784242 3.783631 4.893535 5.621289 2.499459 2.507249 4.978881 8.311081 9.956963 0.000000 6.024938 6.861037 8.286333 6.764637 5.093539 8.202367 6.476689 2.807926 4.236615 7.882786 2.177925 8.694208 7.036891 5.805896 8.470894 9.938538 1.095022 9.736201 10.398845 7.217706 7.885309 3.130580 2.595271 4.439718 4.875977 3.074191 2.525564 5.238613 8.121038 10.632371 1.768802 0.000000 5.260759 6.395407 7.402727 5.779458 4.659233 7.063598 5.706958 2.809246 4.241132 6.736325 2.176725 7.463286 6.054457 5.046727 7.313806 8.614813 1.095038 8.475193 9.059080 6.474650 7.464396 2.593424 3.143727 4.768073 4.917486 2.517952 3.078172 4.785606 7.073891 9.281828 1.768432 1.767756 0.000000 4.792889 9.076906 7.893796 4.690055 6.598794 5.190760 6.905641 8.072307 7.561156 3.364456 8.878998 3.826050 5.622598 5.277421 2.140117 3.405037 9.657802 1.083557 2.150993 7.865532 10.237949 7.344074 8.834771 8.457085 7.290613 8.340126 9.670581 7.058533 2.473621 4.312706 10.347797 10.331081 9.083583 0.000000 6.291786 8.819894 7.126106 5.243446 7.536546 4.638536 6.901847 9.299828 8.772199 3.858413 9.776609 3.359540 5.604973 6.333430 3.417273 2.145341 10.569411 2.153378 1.083455 7.484776 9.722127 8.661045 10.222573 9.558796 8.754094 9.009625 10.515093 7.679585 4.305684 2.502093 11.054411 11.411996 10.027076 2.469935 0.000000 8.076115 2.092895 2.657900 6.211476 6.237882 5.214753 3.923313 7.757919 7.203377 7.128293 6.948838 6.586676 4.915415 6.848142 8.508331 7.545674 7.969914 9.264160 8.851187 2.683271 1.091006 8.225156 8.641175 6.888552 8.090119 6.098853 6.667003 5.234078 9.089405 7.418687 7.672925 8.841243 8.414528 10.332935 9.671560 0.000000 8.159236 2.024631 3.712480 6.624843 6.098157 6.086738 4.245358 7.080895 6.762801 7.752213 6.040419 7.450003 5.471100 6.952644 9.114630 8.561745 6.914374 10.039160 9.803064 3.249087 1.087910 7.678341 7.849525 6.330155 7.755509 5.330147 5.595324 5.091579 9.549147 8.574336 6.477129 7.703530 7.509397 11.085689 10.704626 1.787666 0.000000 8.030333 2.092858 2.658504 6.210826 6.276022 5.209038 3.925308 7.394306 7.186542 7.125619 6.355337 6.581617 4.914066 6.836790 8.509482 7.541232 7.097625 9.265231 8.849506 2.683813 1.090976 7.758616 8.304406 7.014441 8.173886 5.435722 6.207739 5.275146 9.092843 7.412730 6.640238 8.041706 7.455899 10.335806 9.669962 1.787603 1.787492 0.000000 5.463419 3.986587 2.072408 3.176518 4.950803 1.013665 2.722562 6.952854 6.391305 3.232459 6.759534 2.164573 2.067849 4.534262 4.507834 2.920130 7.743858 4.891831 4.266003 2.642505 4.696956 6.801602 8.035168 6.777039 6.951142 5.742622 7.166352 4.405822 5.391766 2.863471 7.874635 8.744825 7.609095 5.972403 5.054235 4.666134 5.719073 4.658350 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386048 0.2298357 0.1494021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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 -989.413604580389 -989.413604580 1 9.853055756278e+02 -5.685010839546e+03 2.021698546701e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.87D+02 8.89D+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= 3.76D+01 1.22D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.98D-01 7.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.36D-03 2.90D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.91D-06 1.11D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.66D-09 4.77D-06. 39 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.91D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.57D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.477 -44.712 340.279 32.607 15.605 199.709 377.838 -37.880 347.729 36.809 17.483 205.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29137.400S Thu Mar 17 05:31:29 2022 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33223 -10.32703 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05332 -1.02448 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60289 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45702 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38029 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03159 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07787 0.08195 0.08584 0.08723 0.09465 0.10052 0.10406 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15731 0.16020 0.16403 0.16582 0.16855 0.17335 0.17519 0.17673 0.18007 0.18227 0.18408 0.19229 0.19330 0.19655 0.19789 0.20095 0.20275 0.20541 0.20881 0.20991 0.21372 0.21603 0.21700 0.22356 0.22739 0.22805 0.23233 0.23638 0.23761 0.24056 0.24635 0.24827 0.25191 0.25337 0.25887 0.26031 0.26349 0.26624 0.26858 0.26872 0.27417 0.27961 0.28546 0.28696 0.28940 0.29113 0.29438 0.29865 0.30220 0.30532 0.30958 0.31326 0.31742 0.31960 0.32214 0.32509 0.32927 0.33214 0.34000 0.34324 0.35257 0.35535 0.35700 0.35983 0.36286 0.37440 0.38213 0.39760 0.40088 0.40461 0.41439 0.41562 0.42791 0.43022 0.43684 0.44378 0.44856 0.45308 0.45822 0.46335 0.46816 0.48202 0.48690 0.49986 0.50854 0.51240 0.52176 0.52411 0.53098 0.53628 0.54001 0.54131 0.54888 0.56177 0.56414 0.57104 0.57411 0.57743 0.58290 0.59289 0.59863 0.60413 0.60892 0.61368 0.62031 0.63297 0.63587 0.64261 0.64613 0.65630 0.65792 0.66311 0.67043 0.67514 0.68395 0.69266 0.69659 0.70306 0.70933 0.71208 0.71471 0.71643 0.72229 0.72813 0.73204 0.73868 0.74528 0.75169 0.75649 0.75907 0.76814 0.76939 0.77502 0.78375 0.79882 0.80549 0.82179 0.82761 0.83784 0.84353 0.85822 0.86437 0.86932 0.88761 0.89253 0.90189 0.90293 0.91986 0.92050 0.93019 0.93317 0.94890 0.95696 0.97314 0.97835 0.98864 0.99058 1.00111 1.00441 1.01010 1.01762 1.01970 1.02990 1.03883 1.05267 1.05722 1.07266 1.07512 1.08484 1.08991 1.09081 1.10265 1.11768 1.12333 1.12707 1.14329 1.14987 1.15507 1.16185 1.16798 1.17183 1.17898 1.19554 1.20701 1.22379 1.24875 1.25979 1.27623 1.28361 1.29291 1.30202 1.31331 1.33406 1.34898 1.36770 1.37170 1.37639 1.38530 1.40213 1.41952 1.43073 1.44670 1.44992 1.47088 1.47381 1.49675 1.50875 1.51360 1.52551 1.53485 1.54262 1.55176 1.55468 1.55752 1.56317 1.56560 1.57341 1.57760 1.58193 1.59290 1.59453 1.61166 1.61922 1.62812 1.63118 1.64376 1.65652 1.66651 1.67123 1.67626 1.68482 1.68991 1.70515 1.71073 1.71418 1.71836 1.73238 1.73719 1.74530 1.74902 1.75563 1.76282 1.77289 1.78738 1.79946 1.81113 1.81840 1.83517 1.84428 1.86543 1.86731 1.87482 1.88072 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93385 1.94769 1.96010 1.98121 1.99417 2.01199 2.01910 2.02969 2.03945 2.05811 2.07629 2.08965 2.10191 2.10992 2.11816 2.12584 2.13051 2.14769 2.17595 2.18519 2.19635 2.20617 2.21012 2.22218 2.23258 2.24106 2.26596 2.28061 2.30942 2.32016 2.33205 2.34394 2.37583 2.39640 2.40304 2.41296 2.42429 2.43376 2.44208 2.45818 2.46770 2.47918 2.49002 2.50050 2.51873 2.52813 2.53679 2.53917 2.54342 2.54834 2.54983 2.56921 2.58913 2.59744 2.61375 2.61768 2.62845 2.63828 2.64390 2.66517 2.67262 2.67894 2.70153 2.70479 2.71698 2.72479 2.73397 2.73576 2.74353 2.74716 2.76769 2.77423 2.78192 2.78777 2.80134 2.80959 2.81391 2.81823 2.82759 2.83102 2.84903 2.85844 2.86329 2.87119 2.88008 2.88492 2.89101 2.91031 2.91738 2.93060 2.93630 2.95181 2.95751 2.98912 2.99947 3.00102 3.01497 3.02573 3.04465 3.04874 3.06401 3.07557 3.11071 3.12288 3.20617 3.21159 3.24741 3.25819 3.30529 3.31890 3.34100 3.34509 3.36025 3.39946 3.41781 3.43888 3.46596 3.48461 3.52861 3.54696 3.56930 3.59727 3.63067 3.63776 3.67218 3.71241 3.75615 3.78666 3.79597 3.81910 3.82306 3.83380 3.85614 3.87189 3.88013 3.89419 3.89969 3.92029 3.94544 3.96930 3.98744 4.03366 4.03792 4.06404 4.10046 4.11889 4.12616 4.21779 4.22441 4.36022 4.46441 4.70645 4.78126 4.83842 4.88617 4.95461 4.97849 5.03761 5.07834 5.09464 5.17461 5.25817 5.32216 5.34433 5.43117 5.70083 5.81418 5.88187 23.62016 23.81628 23.85095 23.87468 23.88957 23.90934 23.92082 23.93760 23.95316 23.96704 23.98508 24.06266 24.09757 24.18612 35.52206 35.64006 35.69842 35.72808 49.91913 50.00237 50.03694 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 -0.478727 -0.163412 -0.426229 -0.166868 -0.233804 -0.278064 -0.611125 -0.057202 -0.323498 1.007761 -0.152657 0.386481 0.346300 0.094766 -0.539031 -0.672260 -0.619044 -0.464391 -0.234799 0.247550 -0.137543 0.158667 0.152778 0.181731 0.185976 0.154235 0.147236 0.410677 0.179563 0.167844 0.146579 0.144092 0.144533 0.170776 0.172080 0.176259 0.183661 0.176974 0.422136 -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 -0.478727 -0.163412 -0.426229 -0.166868 0.176872 0.144072 -0.611125 0.254243 0.044208 1.007761 0.148814 0.386481 0.346300 0.094766 -0.359468 -0.504417 -0.183839 -0.293615 -0.062718 0.247550 0.399351 -0.00000 8.71212617e-02 1.04283725e+00 1.87779635e-01 3.81476705e+02 -4.47122099e+01 3.40278540e+02 3.26069931e+01 1.56046397e+01 1.99708670e+02 -5.1080 -4.6686 -0.0009 -0.0007 -0.0004 6.1480 18.4771 30.5085 48.6088 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 18.4238 30.4629 48.6010 56.5260 65.2950 79.0730 84.3823 96.4317 125.8017 137.1436 161.5206 185.0042 214.1815 249.4891 252.8590 263.2890 270.8696 299.4033 309.2059 324.6891 348.5016 393.1961 412.6954 416.8677 433.8621 531.0182 551.6279 569.9182 586.5151 632.0287 649.8425 698.7194 727.9257 732.3728 743.8232 752.0194 757.8863 761.5010 773.6937 793.3100 798.7614 853.5849 865.6355 866.5816 893.3828 937.1467 952.5125 954.3542 983.1825 994.0862 995.2551 1035.2980 1044.0230 1062.6749 1097.2620 1118.5425 1132.4240 1146.4740 1168.0386 1171.0485 1176.1979 1200.5400 1206.7120 1221.9966 1259.9865 1270.1543 1281.3434 1293.5504 1309.7881 1326.9308 1344.4586 1351.1259 1386.1833 1395.5442 1398.6007 1403.9013 1409.5637 1465.2138 1470.3152 1474.3873 1477.1353 1479.3246 1479.8438 1481.7801 1492.0053 1495.6898 1506.9624 1565.1570 1593.0553 1629.5156 1637.7466 1658.6817 1690.1410 3008.8131 3013.5242 3017.0455 3036.0866 3050.5616 3055.2840 3071.2481 3075.6100 3079.1961 3116.1151 3128.6933 3160.1709 3180.9415 3193.8410 3205.6780 3256.8954 3383.3648 3561.5942 4.0118 4.3808 5.1416 5.6613 6.1211 2.7711 2.4824 3.6888 3.5776 3.5655 3.5725 1.3989 3.2040 2.8200 2.1302 1.9790 5.5047 3.9211 4.1490 3.9347 6.5126 5.3322 4.6654 4.3492 3.2138 2.7003 6.2425 1.9164 1.5468 6.5222 6.1800 1.6914 4.5699 4.3675 2.8036 2.8816 1.4639 1.6618 3.9872 11.0443 2.7678 2.0183 1.9731 1.3964 4.0266 2.3609 4.9562 1.3678 1.6745 3.0344 1.2823 2.1408 2.9374 3.4724 3.9207 2.7237 1.9832 2.1487 2.2669 1.2729 1.1242 1.7805 1.4740 2.8312 1.3687 2.8344 3.2744 1.3990 2.8299 1.1125 1.2062 2.9813 4.2683 1.3358 1.4759 1.2549 5.6624 1.0716 1.1904 1.0537 1.0938 1.0681 1.0527 1.0422 2.7511 1.0908 2.8781 2.0040 4.7709 7.5258 7.9371 6.9898 9.5172 1.0583 1.0409 1.0582 1.0969 1.0299 1.0984 1.0693 1.1004 1.1014 1.1061 1.1086 1.1064 1.0880 1.0926 1.0966 1.0935 1.0821 1.0821 0.0008 0.0024 0.0072 0.0107 0.0154 0.0102 0.0104 0.0202 0.0334 0.0395 0.0549 0.0282 0.0866 0.1034 0.0802 0.0808 0.2380 0.2071 0.2337 0.2444 0.4660 0.4857 0.4682 0.4453 0.3564 0.4486 1.1192 0.3667 0.3135 1.5350 1.5376 0.4865 1.4267 1.3802 0.9139 0.9602 0.4954 0.5678 1.4062 4.0952 1.0404 0.8664 0.8711 0.6178 1.8935 1.2217 2.6494 0.7340 0.9537 1.7667 0.7484 1.3519 1.8864 2.3104 2.7812 2.0078 1.4984 1.6640 1.8222 1.0285 0.9163 1.5120 1.2646 2.4909 1.2802 2.6942 3.1675 1.3793 2.8604 1.1541 1.2846 3.2066 4.8322 1.5328 1.7010 1.4572 6.6286 1.3554 1.5162 1.3496 1.4062 1.3772 1.3582 1.3482 3.6083 1.4378 3.8509 2.8924 7.1337 11.7740 12.5431 11.3303 16.0180 5.6447 5.5694 5.6754 5.9571 5.6471 6.0409 5.9429 6.1327 6.1530 6.3280 6.3940 6.5097 6.4864 6.5664 6.6396 6.8338 7.2982 8.0877 0.6971 1.4021 1.8479 10.2240 3.4422 0.7988 0.1230 0.4739 6.2702 7.3227 6.3243 0.2246 4.1973 6.8203 0.9457 6.2198 6.1541 4.7460 14.0734 39.3197 0.9037 23.5986 15.8910 16.2249 4.4751 12.1656 0.7593 89.3427 88.0663 23.7789 24.4207 142.3643 19.0774 38.0707 0.8516 17.0515 143.3659 71.4637 1.2489 68.9884 24.0769 28.2111 4.0201 0.1636 0.3067 5.3874 47.7698 5.1186 17.1437 12.3501 0.0465 37.9824 24.7003 99.6889 101.6419 569.5690 59.2771 529.8442 253.6686 1.1338 8.3749 125.0750 130.2359 401.7259 72.4829 497.0385 376.4632 82.7696 398.7363 2.3109 17.3489 98.5362 412.7566 30.8523 16.0944 6.0288 71.8738 3.2455 128.1347 21.6992 69.9770 3.2674 18.9409 15.3101 167.7768 15.9436 22.7304 1099.5775 1567.9716 458.0654 422.4171 105.1707 1035.4645 38.5960 24.6341 97.7532 4.8034 43.9211 18.5862 38.4677 201.9450 75.0392 34.6044 29.5747 19.3832 3.1413 12.9638 4.7426 2.1073 627.5509 358.7787 0.04 -0.03 0.09 -0.03 -0.08 0.07 -0.03 -0.04 0.04 0.03 -0.02 0.02 0.04 -0.05 0.02 0.01 -0.00 -0.01 0.00 -0.05 0.03 -0.04 0.05 0.03 0.05 -0.06 0.03 0.04 0.00 -0.01 -0.09 0.12 -0.12 0.03 0.01 -0.03 0.01 -0.03 0.01 0.04 -0.04 0.05 0.06 0.01 -0.03 0.03 0.03 -0.07 -0.19 0.23 -0.13 0.06 0.04 -0.06 0.05 0.05 -0.08 -0.02 -0.05 0.04 -0.06 -0.09 0.09 -0.08 0.11 0.12 -0.03 0.03 0.05 0.09 -0.11 -0.05 0.07 -0.11 0.13 -0.10 0.13 -0.13 -0.03 0.07 -0.21 0.04 -0.05 -0.00 0.06 0.01 -0.01 0.03 0.04 -0.08 -0.22 0.28 -0.24 -0.19 0.22 -0.13 -0.25 0.28 -0.04 0.08 0.05 -0.08 0.06 0.07 -0.11 -0.08 -0.07 0.09 -0.06 -0.11 0.11 -0.05 -0.09 0.09 0.00 -0.00 -0.02 0.02 -0.01 -0.09 -0.04 -0.05 -0.05 -0.08 -0.05 0.10 0.01 -0.01 -0.10 0.02 -0.02 -0.11 -0.03 -0.03 0.03 -0.01 -0.02 -0.09 0.04 0.07 0.05 -0.01 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.6173439195 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 -0.0364853968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245142 0.000000 6.333584 2.261733 0.000000 2.297297 4.604776 4.173350 0.000000 2.281183 4.327450 5.054396 2.353443 0.000000 4.482029 4.181520 2.703247 2.212237 4.190365 0.000000 4.209393 2.221939 2.336922 2.385156 2.719188 2.414953 0.000000 3.424969 5.692991 6.847652 4.416109 2.501140 6.234100 4.636947 0.000000 2.824321 5.247801 6.339835 3.724947 1.465681 5.639486 4.023743 1.530632 0.000000 2.819808 5.733220 4.811452 1.418192 3.680463 2.244164 3.543967 5.576272 4.954015 0.000000 4.498310 4.898518 6.287534 4.828043 3.089698 6.220046 4.351408 1.531079 2.563852 6.080244 0.000000 4.164056 5.507380 4.078959 2.258451 4.590824 1.388544 3.542850 6.575943 5.982459 1.400899 6.823004 0.000000 3.612890 3.455435 2.777055 1.396298 2.890049 1.351247 1.316615 4.977343 4.335568 2.282161 4.984221 2.255302 0.000000 1.229605 5.025116 5.183261 1.438990 1.336503 3.614939 2.998481 3.215732 2.440674 2.519538 3.964140 3.644843 2.546972 0.000000 2.901266 7.091191 6.191299 2.578338 4.484794 3.565021 4.881391 6.115116 5.536620 1.391989 6.859728 2.423513 3.657061 3.174515 0.000000 5.245350 6.694483 4.988493 3.591363 5.941056 2.518775 4.862025 7.867645 7.305151 2.445289 8.140326 1.387243 3.610591 4.912506 2.852203 0.000000 5.516015 5.973867 7.286043 5.959848 4.493195 7.243242 5.563692 2.545413 3.923025 7.077487 1.529760 7.788449 6.123217 5.158612 7.764586 9.025785 0.000000 4.281517 8.039243 6.811612 3.768170 5.841892 4.108852 5.892662 7.474195 6.930769 2.382389 8.161301 2.742549 4.593444 4.548347 1.397158 2.430407 8.996602 0.000000 5.268283 7.876507 6.314657 4.161926 6.453846 3.716520 5.891161 8.244115 7.698062 2.775117 8.724465 2.371643 4.582164 5.257865 2.444444 1.394272 9.560873 1.400005 0.000000 5.563970 1.353739 1.233677 3.618110 4.006998 2.849372 1.361671 5.730818 5.208281 4.575266 5.166533 4.201959 2.311047 4.358549 5.960764 5.351934 6.261660 6.807701 6.560918 0.000000 7.673264 1.444705 2.655954 5.931899 5.769385 5.143765 3.559096 7.020846 6.641470 6.951668 6.080314 6.525121 4.679048 6.452151 8.334734 7.576845 7.004860 9.175099 8.852452 2.377718 0.000000 2.931866 6.141767 6.979097 4.141501 2.741370 6.016952 4.801716 1.095996 2.153156 5.109861 2.164548 6.172789 4.880247 2.983549 5.497432 7.379801 2.776800 6.809475 7.637356 5.966983 7.493652 0.000000 4.145120 6.606252 7.891331 5.419575 3.415126 7.304686 5.677600 1.096220 2.136574 6.536488 2.160160 7.601888 6.040413 4.129997 6.955448 8.876661 2.779995 8.318855 9.176603 6.747315 7.893705 1.760069 0.000000 3.806850 5.039218 6.434280 4.409814 2.063890 6.125696 4.221619 2.166424 1.091784 5.717425 2.785154 6.632528 4.786397 3.275318 6.404235 7.986534 4.213278 7.787001 8.479526 5.242224 6.352000 3.062391 2.510983 0.000000 2.574279 6.193585 7.125254 4.028010 2.083248 6.114868 4.793307 2.168237 1.090290 5.068241 3.500119 6.245972 4.888913 2.623216 5.398954 7.492555 4.708399 6.786979 7.706054 6.047458 7.602146 2.509866 2.426246 1.761747 0.000000 4.280895 4.025042 5.255270 4.118621 2.762098 5.264233 3.417604 2.160611 2.799950 5.374608 1.095428 5.962540 4.078505 3.538098 6.296399 7.275578 2.156482 7.540552 7.966227 4.179904 5.231612 2.519439 3.064589 3.098466 3.815253 0.000000 5.179802 4.720802 6.428756 5.401038 3.432161 6.701432 4.575869 2.154538 2.784645 6.742299 1.096762 7.431639 5.417103 4.543158 7.596356 8.788793 2.162539 8.920798 9.447907 5.246246 5.808991 3.063812 2.500224 2.558398 3.754221 1.755708 0.000000 3.150379 3.307833 4.187827 2.459176 1.020842 3.802165 1.881215 2.997342 2.161597 3.876175 3.084082 4.499137 2.451788 2.011860 4.919102 5.885123 4.519401 6.196782 6.603090 3.071103 4.748929 3.359161 3.962200 2.386805 2.982187 2.504691 3.275624 0.000000 2.342065 7.531831 6.910238 2.928465 4.324797 4.404753 5.313514 5.700124 5.139533 2.161175 6.646735 3.409513 4.219910 3.011127 1.077533 3.929694 7.528779 2.160261 3.421522 6.517786 8.855477 5.039994 6.422592 6.063777 4.824564 6.244704 7.397337 4.959189 0.000000 6.240043 6.836589 4.883577 4.407925 6.719301 2.844370 5.257869 8.675729 8.127312 3.424416 8.808377 2.153934 4.127618 5.797412 3.934764 1.082693 9.671297 3.422590 2.172652 5.484492 7.536325 8.232242 9.715653 8.743851 8.394822 7.875456 9.415409 6.531713 5.012282 0.000000 6.367975 5.796734 7.193376 6.498986 5.152331 7.503072 5.751545 3.499661 4.737803 7.634653 2.181581 8.185329 6.442972 5.871134 8.438782 9.410285 1.094002 9.624537 10.061100 6.224752 6.645562 3.784242 3.783631 4.893535 5.621289 2.499459 2.507249 4.978881 8.311081 9.956963 0.000000 6.024938 6.861037 8.286333 6.764637 5.093539 8.202367 6.476689 2.807926 4.236615 7.882786 2.177925 8.694208 7.036891 5.805896 8.470894 9.938538 1.095022 9.736201 10.398845 7.217706 7.885309 3.130580 2.595271 4.439718 4.875977 3.074191 2.525564 5.238613 8.121038 10.632371 1.768802 0.000000 5.260759 6.395407 7.402727 5.779458 4.659233 7.063598 5.706958 2.809246 4.241132 6.736325 2.176725 7.463286 6.054457 5.046727 7.313806 8.614813 1.095038 8.475193 9.059080 6.474650 7.464396 2.593424 3.143727 4.768073 4.917486 2.517952 3.078172 4.785606 7.073891 9.281828 1.768432 1.767756 0.000000 4.792889 9.076906 7.893796 4.690055 6.598794 5.190760 6.905641 8.072307 7.561156 3.364456 8.878998 3.826050 5.622598 5.277421 2.140117 3.405037 9.657802 1.083557 2.150993 7.865532 10.237949 7.344074 8.834771 8.457085 7.290613 8.340126 9.670581 7.058533 2.473621 4.312706 10.347797 10.331081 9.083583 0.000000 6.291786 8.819894 7.126106 5.243446 7.536546 4.638536 6.901847 9.299828 8.772199 3.858413 9.776609 3.359540 5.604973 6.333430 3.417273 2.145341 10.569411 2.153378 1.083455 7.484776 9.722127 8.661045 10.222573 9.558796 8.754094 9.009625 10.515093 7.679585 4.305684 2.502093 11.054411 11.411996 10.027076 2.469935 0.000000 8.076115 2.092895 2.657900 6.211476 6.237882 5.214753 3.923313 7.757919 7.203377 7.128293 6.948838 6.586676 4.915415 6.848142 8.508331 7.545674 7.969914 9.264160 8.851187 2.683271 1.091006 8.225156 8.641175 6.888552 8.090119 6.098853 6.667003 5.234078 9.089405 7.418687 7.672925 8.841243 8.414528 10.332935 9.671560 0.000000 8.159236 2.024631 3.712480 6.624843 6.098157 6.086738 4.245358 7.080895 6.762801 7.752213 6.040419 7.450003 5.471100 6.952644 9.114630 8.561745 6.914374 10.039160 9.803064 3.249087 1.087910 7.678341 7.849525 6.330155 7.755509 5.330147 5.595324 5.091579 9.549147 8.574336 6.477129 7.703530 7.509397 11.085689 10.704626 1.787666 0.000000 8.030333 2.092858 2.658504 6.210826 6.276022 5.209038 3.925308 7.394306 7.186542 7.125619 6.355337 6.581617 4.914066 6.836790 8.509482 7.541232 7.097625 9.265231 8.849506 2.683813 1.090976 7.758616 8.304406 7.014441 8.173886 5.435722 6.207739 5.275146 9.092843 7.412730 6.640238 8.041706 7.455899 10.335806 9.669962 1.787603 1.787492 0.000000 5.463419 3.986587 2.072408 3.176518 4.950803 1.013665 2.722562 6.952854 6.391305 3.232459 6.759534 2.164573 2.067849 4.534262 4.507834 2.920130 7.743858 4.891831 4.266003 2.642505 4.696956 6.801602 8.035168 6.777039 6.951142 5.742622 7.166352 4.405822 5.391766 2.863471 7.874635 8.744825 7.609095 5.972403 5.054235 4.666134 5.719073 4.658350 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386048 0.2298357 0.1494021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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 -989.413604580474 -989.413604580 1 9.853055825954e+02 -5.685010848138e+03 2.021698548325e+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. PT253.400S Thu Mar 17 05:32:02 2022 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33222 -10.32703 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05332 -1.02448 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60289 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45702 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38029 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03159 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07787 0.08195 0.08584 0.08723 0.09465 0.10052 0.10406 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15731 0.16020 0.16403 0.16582 0.16855 0.17335 0.17519 0.17673 0.18007 0.18227 0.18408 0.19229 0.19330 0.19655 0.19789 0.20095 0.20275 0.20541 0.20881 0.20991 0.21372 0.21603 0.21700 0.22356 0.22739 0.22805 0.23233 0.23638 0.23761 0.24056 0.24635 0.24827 0.25191 0.25337 0.25887 0.26031 0.26349 0.26624 0.26858 0.26872 0.27417 0.27961 0.28546 0.28696 0.28940 0.29113 0.29438 0.29865 0.30220 0.30532 0.30958 0.31326 0.31742 0.31960 0.32214 0.32509 0.32927 0.33214 0.34000 0.34324 0.35257 0.35535 0.35700 0.35983 0.36286 0.37440 0.38213 0.39760 0.40088 0.40461 0.41439 0.41562 0.42791 0.43022 0.43684 0.44378 0.44856 0.45308 0.45822 0.46335 0.46816 0.48202 0.48690 0.49986 0.50854 0.51240 0.52176 0.52411 0.53098 0.53628 0.54001 0.54131 0.54888 0.56177 0.56414 0.57104 0.57411 0.57743 0.58290 0.59289 0.59863 0.60413 0.60892 0.61368 0.62031 0.63297 0.63587 0.64261 0.64613 0.65630 0.65792 0.66311 0.67043 0.67514 0.68395 0.69266 0.69659 0.70306 0.70933 0.71208 0.71471 0.71643 0.72229 0.72813 0.73204 0.73868 0.74528 0.75169 0.75649 0.75907 0.76814 0.76939 0.77502 0.78375 0.79882 0.80549 0.82179 0.82761 0.83784 0.84353 0.85822 0.86437 0.86932 0.88761 0.89253 0.90189 0.90293 0.91986 0.92050 0.93019 0.93317 0.94890 0.95696 0.97314 0.97835 0.98864 0.99058 1.00111 1.00441 1.01010 1.01762 1.01970 1.02990 1.03883 1.05267 1.05722 1.07266 1.07512 1.08484 1.08991 1.09081 1.10265 1.11768 1.12333 1.12707 1.14329 1.14987 1.15507 1.16185 1.16798 1.17183 1.17898 1.19554 1.20701 1.22379 1.24875 1.25979 1.27623 1.28361 1.29291 1.30202 1.31331 1.33406 1.34898 1.36770 1.37170 1.37639 1.38530 1.40213 1.41952 1.43073 1.44670 1.44992 1.47088 1.47381 1.49675 1.50875 1.51360 1.52551 1.53485 1.54262 1.55176 1.55468 1.55752 1.56317 1.56560 1.57341 1.57760 1.58193 1.59290 1.59453 1.61166 1.61922 1.62812 1.63118 1.64376 1.65652 1.66651 1.67123 1.67626 1.68482 1.68991 1.70515 1.71073 1.71418 1.71836 1.73238 1.73719 1.74530 1.74902 1.75563 1.76282 1.77289 1.78738 1.79946 1.81113 1.81840 1.83517 1.84428 1.86543 1.86731 1.87482 1.88072 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93385 1.94769 1.96010 1.98121 1.99417 2.01199 2.01910 2.02969 2.03945 2.05811 2.07629 2.08965 2.10191 2.10992 2.11816 2.12584 2.13051 2.14769 2.17595 2.18519 2.19635 2.20617 2.21012 2.22218 2.23258 2.24106 2.26596 2.28061 2.30942 2.32016 2.33205 2.34394 2.37583 2.39640 2.40304 2.41296 2.42429 2.43376 2.44208 2.45818 2.46770 2.47918 2.49002 2.50050 2.51873 2.52813 2.53679 2.53917 2.54342 2.54834 2.54983 2.56921 2.58913 2.59744 2.61375 2.61768 2.62845 2.63828 2.64390 2.66517 2.67262 2.67894 2.70153 2.70479 2.71698 2.72479 2.73397 2.73576 2.74353 2.74716 2.76769 2.77423 2.78192 2.78777 2.80134 2.80959 2.81391 2.81823 2.82759 2.83102 2.84903 2.85844 2.86329 2.87119 2.88008 2.88492 2.89101 2.91031 2.91738 2.93060 2.93630 2.95181 2.95751 2.98912 2.99947 3.00102 3.01497 3.02573 3.04465 3.04874 3.06401 3.07557 3.11071 3.12288 3.20617 3.21159 3.24741 3.25819 3.30529 3.31890 3.34100 3.34509 3.36025 3.39946 3.41781 3.43888 3.46596 3.48461 3.52861 3.54696 3.56930 3.59727 3.63067 3.63776 3.67218 3.71241 3.75615 3.78666 3.79597 3.81910 3.82306 3.83380 3.85614 3.87189 3.88013 3.89419 3.89969 3.92029 3.94544 3.96930 3.98744 4.03366 4.03792 4.06404 4.10046 4.11889 4.12616 4.21779 4.22441 4.36022 4.46441 4.70645 4.78126 4.83842 4.88617 4.95461 4.97849 5.03761 5.07834 5.09464 5.17461 5.25817 5.32216 5.34433 5.43117 5.70083 5.81418 5.88187 23.62016 23.81628 23.85095 23.87468 23.88957 23.90934 23.92082 23.93760 23.95316 23.96704 23.98508 24.06266 24.09757 24.18612 35.52206 35.64006 35.69842 35.72808 49.91913 50.00237 50.03693 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 -0.478727 -0.163413 -0.426230 -0.166868 -0.233804 -0.278065 -0.611125 -0.057202 -0.323498 1.007762 -0.152656 0.386481 0.346300 0.094766 -0.539030 -0.672261 -0.619045 -0.464392 -0.234799 0.247551 -0.137543 0.158667 0.152778 0.181731 0.185976 0.154235 0.147236 0.410677 0.179563 0.167844 0.146579 0.144092 0.144534 0.170776 0.172080 0.176259 0.183661 0.176974 0.422136 -0.00000 0.2214 2.6506 0.4773 2.7023 -99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345 18.9594 -10.5890 -8.3703 2.1408 6.1513 0.3345 40.7450 72.1870 -10.5273 -43.1233 21.6745 7.9006 -16.8756 12.0650 -5.2423 -1.9113 -5188.4924 -3535.4149 -598.7998 -75.4273 175.7637 -228.0924 -34.6693 10.4581 19.0330 -1286.3078 -1103.8637 -690.2879 55.7395 41.1284 4.0395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136046 RMSD=7.595e-09 Dipole=0.0164586,1.059697,-0.0844166 Quadrupole=13.2427793,-7.2236001,-6.0191792,-4.0482551,4.9038219,-0.9397052 PG=C01 [X(C14H18N4O3)] 0 -0.5524972869 -2.6940061745 0.3707703643 0 2.5148579866 2.733351023 0.7407999886 0 0.4887775906 3.5496407674 0.154196712 0 -0.8129917532 -0.4138781027 0.2671672486 0 1.2003530868 -1.3809021786 1.0087889954 0 -1.434796249 1.671700453 -0.1299671039 0 0.8613712698 1.2687195631 0.5002843266 0 2.8258415233 -2.8791235671 -0.1611780326 0 2.1524983494 -2.4854492199 1.1558125058 0 -2.1886436673 -0.4413834356 -0.0764806233 0 3.7040172205 -1.7760621978 -0.7580572643 0 -2.5632100583 0.885851846 -0.3227820927 0 -0.3761366454 0.9117181936 0.2271538837 0 -0.0352420252 -1.5922159893 0.5452247905 0 -3.1240560585 -1.4673430393 -0.1767012637 0 -3.8552371232 1.2432799458 -0.6796491558 0 4.3709393947 -2.2019098703 -2.0672682601 0 -4.4273793121 -1.1144305587 -0.5356595605 0 -4.7902968105 0.2144567968 -0.7853873993 0 1.2042489656 2.5849467615 0.4360230323 0 3.0286005731 4.0834416839 0.7185073005 0 2.0544961406 -3.1720716899 -0.8825756838 0 3.4360816744 -3.7695791203 0.0295925309 0 2.9009152105 -2.1599680354 1.8810199678 0 1.6244971657 -3.337537273 1.5846393085 0 3.0990062699 -0.8799210244 -0.9337141441 0 4.4707628392 -1.4941811806 -0.0262566772 0 1.542449332 -0.4197210693 0.9738558755 0 -2.8585693223 -2.4941146408 0.0139156477 0 -4.1152071507 2.2780855217 -0.8635446183 0 4.9950847981 -1.4019416702 -2.4763338682 0 5.007758411 -3.0799712518 -1.9171245295 0 3.6215998896 -2.460687476 -2.8226705201 0 -5.1731223863 -1.8958389452 -0.6214682533 0 -5.811114446 0.4491929246 -1.0623444039 0 2.5041258635 4.7034425297 1.4470802612 0 4.0793231419 3.9948337708 0.9862375258 0 2.9282101249 4.5135335024 -0.2790751187 0 -1.3527569274 2.677630842 -0.2242511513 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.6173439195 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 -0.0364853968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245142 0.000000 6.333584 2.261733 0.000000 2.297297 4.604776 4.173350 0.000000 2.281183 4.327450 5.054396 2.353443 0.000000 4.482029 4.181520 2.703247 2.212237 4.190365 0.000000 4.209393 2.221939 2.336922 2.385156 2.719188 2.414953 0.000000 3.424969 5.692991 6.847652 4.416109 2.501140 6.234100 4.636947 0.000000 2.824321 5.247801 6.339835 3.724947 1.465681 5.639486 4.023743 1.530632 0.000000 2.819808 5.733220 4.811452 1.418192 3.680463 2.244164 3.543967 5.576272 4.954015 0.000000 4.498310 4.898518 6.287534 4.828043 3.089698 6.220046 4.351408 1.531079 2.563852 6.080244 0.000000 4.164056 5.507380 4.078959 2.258451 4.590824 1.388544 3.542850 6.575943 5.982459 1.400899 6.823004 0.000000 3.612890 3.455435 2.777055 1.396298 2.890049 1.351247 1.316615 4.977343 4.335568 2.282161 4.984221 2.255302 0.000000 1.229605 5.025116 5.183261 1.438990 1.336503 3.614939 2.998481 3.215732 2.440674 2.519538 3.964140 3.644843 2.546972 0.000000 2.901266 7.091191 6.191299 2.578338 4.484794 3.565021 4.881391 6.115116 5.536620 1.391989 6.859728 2.423513 3.657061 3.174515 0.000000 5.245350 6.694483 4.988493 3.591363 5.941056 2.518775 4.862025 7.867645 7.305151 2.445289 8.140326 1.387243 3.610591 4.912506 2.852203 0.000000 5.516015 5.973867 7.286043 5.959848 4.493195 7.243242 5.563692 2.545413 3.923025 7.077487 1.529760 7.788449 6.123217 5.158612 7.764586 9.025785 0.000000 4.281517 8.039243 6.811612 3.768170 5.841892 4.108852 5.892662 7.474195 6.930769 2.382389 8.161301 2.742549 4.593444 4.548347 1.397158 2.430407 8.996602 0.000000 5.268283 7.876507 6.314657 4.161926 6.453846 3.716520 5.891161 8.244115 7.698062 2.775117 8.724465 2.371643 4.582164 5.257865 2.444444 1.394272 9.560873 1.400005 0.000000 5.563970 1.353739 1.233677 3.618110 4.006998 2.849372 1.361671 5.730818 5.208281 4.575266 5.166533 4.201959 2.311047 4.358549 5.960764 5.351934 6.261660 6.807701 6.560918 0.000000 7.673264 1.444705 2.655954 5.931899 5.769385 5.143765 3.559096 7.020846 6.641470 6.951668 6.080314 6.525121 4.679048 6.452151 8.334734 7.576845 7.004860 9.175099 8.852452 2.377718 0.000000 2.931866 6.141767 6.979097 4.141501 2.741370 6.016952 4.801716 1.095996 2.153156 5.109861 2.164548 6.172789 4.880247 2.983549 5.497432 7.379801 2.776800 6.809475 7.637356 5.966983 7.493652 0.000000 4.145120 6.606252 7.891331 5.419575 3.415126 7.304686 5.677600 1.096220 2.136574 6.536488 2.160160 7.601888 6.040413 4.129997 6.955448 8.876661 2.779995 8.318855 9.176603 6.747315 7.893705 1.760069 0.000000 3.806850 5.039218 6.434280 4.409814 2.063890 6.125696 4.221619 2.166424 1.091784 5.717425 2.785154 6.632528 4.786397 3.275318 6.404235 7.986534 4.213278 7.787001 8.479526 5.242224 6.352000 3.062391 2.510983 0.000000 2.574279 6.193585 7.125254 4.028010 2.083248 6.114868 4.793307 2.168237 1.090290 5.068241 3.500119 6.245972 4.888913 2.623216 5.398954 7.492555 4.708399 6.786979 7.706054 6.047458 7.602146 2.509866 2.426246 1.761747 0.000000 4.280895 4.025042 5.255270 4.118621 2.762098 5.264233 3.417604 2.160611 2.799950 5.374608 1.095428 5.962540 4.078505 3.538098 6.296399 7.275578 2.156482 7.540552 7.966227 4.179904 5.231612 2.519439 3.064589 3.098466 3.815253 0.000000 5.179802 4.720802 6.428756 5.401038 3.432161 6.701432 4.575869 2.154538 2.784645 6.742299 1.096762 7.431639 5.417103 4.543158 7.596356 8.788793 2.162539 8.920798 9.447907 5.246246 5.808991 3.063812 2.500224 2.558398 3.754221 1.755708 0.000000 3.150379 3.307833 4.187827 2.459176 1.020842 3.802165 1.881215 2.997342 2.161597 3.876175 3.084082 4.499137 2.451788 2.011860 4.919102 5.885123 4.519401 6.196782 6.603090 3.071103 4.748929 3.359161 3.962200 2.386805 2.982187 2.504691 3.275624 0.000000 2.342065 7.531831 6.910238 2.928465 4.324797 4.404753 5.313514 5.700124 5.139533 2.161175 6.646735 3.409513 4.219910 3.011127 1.077533 3.929694 7.528779 2.160261 3.421522 6.517786 8.855477 5.039994 6.422592 6.063777 4.824564 6.244704 7.397337 4.959189 0.000000 6.240043 6.836589 4.883577 4.407925 6.719301 2.844370 5.257869 8.675729 8.127312 3.424416 8.808377 2.153934 4.127618 5.797412 3.934764 1.082693 9.671297 3.422590 2.172652 5.484492 7.536325 8.232242 9.715653 8.743851 8.394822 7.875456 9.415409 6.531713 5.012282 0.000000 6.367975 5.796734 7.193376 6.498986 5.152331 7.503072 5.751545 3.499661 4.737803 7.634653 2.181581 8.185329 6.442972 5.871134 8.438782 9.410285 1.094002 9.624537 10.061100 6.224752 6.645562 3.784242 3.783631 4.893535 5.621289 2.499459 2.507249 4.978881 8.311081 9.956963 0.000000 6.024938 6.861037 8.286333 6.764637 5.093539 8.202367 6.476689 2.807926 4.236615 7.882786 2.177925 8.694208 7.036891 5.805896 8.470894 9.938538 1.095022 9.736201 10.398845 7.217706 7.885309 3.130580 2.595271 4.439718 4.875977 3.074191 2.525564 5.238613 8.121038 10.632371 1.768802 0.000000 5.260759 6.395407 7.402727 5.779458 4.659233 7.063598 5.706958 2.809246 4.241132 6.736325 2.176725 7.463286 6.054457 5.046727 7.313806 8.614813 1.095038 8.475193 9.059080 6.474650 7.464396 2.593424 3.143727 4.768073 4.917486 2.517952 3.078172 4.785606 7.073891 9.281828 1.768432 1.767756 0.000000 4.792889 9.076906 7.893796 4.690055 6.598794 5.190760 6.905641 8.072307 7.561156 3.364456 8.878998 3.826050 5.622598 5.277421 2.140117 3.405037 9.657802 1.083557 2.150993 7.865532 10.237949 7.344074 8.834771 8.457085 7.290613 8.340126 9.670581 7.058533 2.473621 4.312706 10.347797 10.331081 9.083583 0.000000 6.291786 8.819894 7.126106 5.243446 7.536546 4.638536 6.901847 9.299828 8.772199 3.858413 9.776609 3.359540 5.604973 6.333430 3.417273 2.145341 10.569411 2.153378 1.083455 7.484776 9.722127 8.661045 10.222573 9.558796 8.754094 9.009625 10.515093 7.679585 4.305684 2.502093 11.054411 11.411996 10.027076 2.469935 0.000000 8.076115 2.092895 2.657900 6.211476 6.237882 5.214753 3.923313 7.757919 7.203377 7.128293 6.948838 6.586676 4.915415 6.848142 8.508331 7.545674 7.969914 9.264160 8.851187 2.683271 1.091006 8.225156 8.641175 6.888552 8.090119 6.098853 6.667003 5.234078 9.089405 7.418687 7.672925 8.841243 8.414528 10.332935 9.671560 0.000000 8.159236 2.024631 3.712480 6.624843 6.098157 6.086738 4.245358 7.080895 6.762801 7.752213 6.040419 7.450003 5.471100 6.952644 9.114630 8.561745 6.914374 10.039160 9.803064 3.249087 1.087910 7.678341 7.849525 6.330155 7.755509 5.330147 5.595324 5.091579 9.549147 8.574336 6.477129 7.703530 7.509397 11.085689 10.704626 1.787666 0.000000 8.030333 2.092858 2.658504 6.210826 6.276022 5.209038 3.925308 7.394306 7.186542 7.125619 6.355337 6.581617 4.914066 6.836790 8.509482 7.541232 7.097625 9.265231 8.849506 2.683813 1.090976 7.758616 8.304406 7.014441 8.173886 5.435722 6.207739 5.275146 9.092843 7.412730 6.640238 8.041706 7.455899 10.335806 9.669962 1.787603 1.787492 0.000000 5.463419 3.986587 2.072408 3.176518 4.950803 1.013665 2.722562 6.952854 6.391305 3.232459 6.759534 2.164573 2.067849 4.534262 4.507834 2.920130 7.743858 4.891831 4.266003 2.642505 4.696956 6.801602 8.035168 6.777039 6.951142 5.742622 7.166352 4.405822 5.391766 2.863471 7.874635 8.744825 7.609095 5.972403 5.054235 4.666134 5.719073 4.658350 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386048 0.2298357 0.1494021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.65D-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 -989.413604580472 -989.413604580 1 9.853055825954e+02 -5.685010848138e+03 2.021698548325e+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 4.4396 279.27 0.4976 0.000 77 78 0.69172 -989.250451457 2 Singlet-A 4.8481 255.74 0.0137 0.000 76 78 0.49915 77 79 0.47203 3 Singlet-A 5.1064 242.80 0.2005 0.000 74 78 -0.19339 75 78 0.16692 76 78 0.43137 76 80 0.17027 77 79 -0.41725 77 80 -0.18204 4 Singlet-A 5.1932 238.74 0.0288 0.000 74 78 0.62489 74 80 0.11598 75 78 -0.16253 76 78 0.15978 77 79 -0.14095 5 Singlet-A 5.5127 224.91 0.0123 0.000 74 78 0.20449 75 78 0.64279 76 79 -0.11515 6 Singlet-A 5.5576 223.09 0.2982 0.000 76 79 0.44214 77 79 -0.18041 77 80 0.49286 7 Singlet-A 5.6404 219.81 0.0024 0.000 77 81 0.68371 8 Singlet-A 5.8861 210.64 0.0058 0.000 72 78 -0.12203 73 78 0.57004 73 79 0.22854 75 79 0.17321 76 79 0.16394 77 80 -0.13041 9 Singlet-A 5.9936 206.86 0.3579 0.000 72 78 -0.17459 73 78 -0.24792 75 78 0.12562 76 78 -0.11014 76 79 0.43087 77 80 -0.39015 10 Singlet-A 6.0808 203.90 0.0094 0.000 77 82 0.66558 77 83 -0.12501 77 84 -0.11167 PT13120.400S Thu Mar 17 05:59:26 2022 -19.17166 -19.11731 -19.11098 -14.39974 -14.38096 -14.34131 -14.31634 -10.33222 -10.32703 -10.31988 -10.23448 -10.23237 -10.21684 -10.20133 -10.18770 -10.18695 -10.18186 -10.18006 -10.15993 -10.15733 -10.14971 -1.11786 -1.08764 -1.05332 -1.02448 -0.95152 -0.93492 -0.92439 -0.86276 -0.79286 -0.76750 -0.76302 -0.73704 -0.72539 -0.69572 -0.65592 -0.64396 -0.62964 -0.60289 -0.59405 -0.56990 -0.55732 -0.54762 -0.54330 -0.52573 -0.50961 -0.49295 -0.48904 -0.48122 -0.46815 -0.45986 -0.45702 -0.44961 -0.44595 -0.43771 -0.43401 -0.42166 -0.41859 -0.41243 -0.38504 -0.38029 -0.37311 -0.37094 -0.36730 -0.36235 -0.34777 -0.33891 -0.33711 -0.32473 -0.32281 -0.31651 -0.30720 -0.30182 -0.28527 -0.27383 -0.25424 -0.23316 -0.04859 -0.02388 -0.00489 0.00104 0.01387 0.01668 0.02257 0.02689 0.02975 0.03159 0.03559 0.04151 0.04621 0.04997 0.05102 0.05470 0.05882 0.06377 0.06852 0.07203 0.07489 0.07655 0.07787 0.08195 0.08584 0.08723 0.09465 0.10052 0.10406 0.10742 0.11404 0.11544 0.11971 0.12138 0.12970 0.13171 0.13524 0.13665 0.14196 0.14278 0.14666 0.14907 0.15468 0.15731 0.16020 0.16403 0.16582 0.16855 0.17335 0.17519 0.17673 0.18007 0.18227 0.18408 0.19229 0.19330 0.19655 0.19789 0.20095 0.20275 0.20541 0.20881 0.20991 0.21372 0.21603 0.21700 0.22356 0.22739 0.22805 0.23233 0.23638 0.23761 0.24056 0.24635 0.24827 0.25191 0.25337 0.25887 0.26031 0.26349 0.26624 0.26858 0.26872 0.27417 0.27961 0.28546 0.28696 0.28940 0.29113 0.29438 0.29865 0.30220 0.30532 0.30958 0.31326 0.31742 0.31960 0.32214 0.32509 0.32927 0.33214 0.34000 0.34324 0.35257 0.35535 0.35700 0.35983 0.36286 0.37440 0.38213 0.39760 0.40088 0.40461 0.41439 0.41562 0.42791 0.43022 0.43684 0.44378 0.44856 0.45308 0.45822 0.46335 0.46816 0.48202 0.48690 0.49986 0.50854 0.51240 0.52176 0.52411 0.53098 0.53628 0.54001 0.54131 0.54888 0.56177 0.56414 0.57104 0.57411 0.57743 0.58290 0.59289 0.59863 0.60413 0.60892 0.61368 0.62031 0.63297 0.63587 0.64261 0.64613 0.65630 0.65792 0.66311 0.67043 0.67514 0.68395 0.69266 0.69659 0.70306 0.70933 0.71208 0.71471 0.71643 0.72229 0.72813 0.73204 0.73868 0.74528 0.75169 0.75649 0.75907 0.76814 0.76939 0.77502 0.78375 0.79882 0.80549 0.82179 0.82761 0.83784 0.84353 0.85822 0.86437 0.86932 0.88761 0.89253 0.90189 0.90293 0.91986 0.92050 0.93019 0.93317 0.94890 0.95696 0.97314 0.97835 0.98864 0.99058 1.00111 1.00441 1.01010 1.01762 1.01970 1.02990 1.03883 1.05267 1.05722 1.07266 1.07512 1.08484 1.08991 1.09081 1.10265 1.11768 1.12333 1.12707 1.14329 1.14987 1.15507 1.16185 1.16798 1.17183 1.17898 1.19554 1.20701 1.22379 1.24875 1.25979 1.27623 1.28361 1.29291 1.30202 1.31331 1.33406 1.34898 1.36770 1.37170 1.37639 1.38530 1.40213 1.41952 1.43073 1.44670 1.44992 1.47088 1.47381 1.49675 1.50875 1.51360 1.52551 1.53485 1.54262 1.55176 1.55468 1.55752 1.56317 1.56560 1.57341 1.57760 1.58193 1.59290 1.59453 1.61166 1.61922 1.62812 1.63118 1.64376 1.65652 1.66651 1.67123 1.67626 1.68482 1.68991 1.70515 1.71073 1.71418 1.71836 1.73238 1.73719 1.74530 1.74902 1.75563 1.76282 1.77289 1.78738 1.79946 1.81113 1.81840 1.83517 1.84428 1.86543 1.86731 1.87482 1.88072 1.88730 1.89196 1.89991 1.90197 1.91950 1.92352 1.93385 1.94769 1.96010 1.98121 1.99417 2.01199 2.01910 2.02969 2.03945 2.05811 2.07629 2.08965 2.10191 2.10992 2.11816 2.12584 2.13051 2.14769 2.17595 2.18519 2.19635 2.20617 2.21012 2.22218 2.23258 2.24106 2.26596 2.28061 2.30942 2.32016 2.33205 2.34394 2.37583 2.39640 2.40304 2.41296 2.42429 2.43376 2.44208 2.45818 2.46770 2.47918 2.49002 2.50050 2.51873 2.52813 2.53679 2.53917 2.54342 2.54834 2.54983 2.56921 2.58913 2.59744 2.61375 2.61768 2.62845 2.63828 2.64390 2.66517 2.67262 2.67894 2.70153 2.70479 2.71698 2.72479 2.73397 2.73576 2.74353 2.74716 2.76769 2.77423 2.78192 2.78777 2.80134 2.80959 2.81391 2.81823 2.82759 2.83102 2.84903 2.85844 2.86329 2.87119 2.88008 2.88492 2.89101 2.91031 2.91738 2.93060 2.93630 2.95181 2.95751 2.98912 2.99947 3.00102 3.01497 3.02573 3.04465 3.04874 3.06401 3.07557 3.11071 3.12288 3.20617 3.21159 3.24741 3.25819 3.30529 3.31890 3.34100 3.34509 3.36025 3.39946 3.41781 3.43888 3.46596 3.48461 3.52861 3.54696 3.56930 3.59727 3.63067 3.63776 3.67218 3.71241 3.75615 3.78666 3.79597 3.81910 3.82306 3.83380 3.85614 3.87189 3.88013 3.89419 3.89969 3.92029 3.94544 3.96930 3.98744 4.03366 4.03792 4.06404 4.10046 4.11889 4.12616 4.21779 4.22441 4.36022 4.46441 4.70645 4.78126 4.83842 4.88617 4.95461 4.97849 5.03761 5.07834 5.09464 5.17461 5.25817 5.32216 5.34433 5.43117 5.70083 5.81418 5.88187 23.62016 23.81628 23.85095 23.87468 23.88957 23.90934 23.92082 23.93760 23.95316 23.96704 23.98508 24.06266 24.09757 24.18612 35.52206 35.64006 35.69842 35.72808 49.91913 50.00237 50.03693 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 -0.478727 -0.163413 -0.426230 -0.166868 -0.233804 -0.278065 -0.611125 -0.057202 -0.323498 1.007762 -0.152656 0.386481 0.346300 0.094766 -0.539030 -0.672261 -0.619045 -0.464392 -0.234799 0.247551 -0.137543 0.158667 0.152778 0.181731 0.185976 0.154235 0.147236 0.410677 0.179563 0.167844 0.146579 0.144092 0.144534 0.170776 0.172080 0.176259 0.183661 0.176974 0.422136 -0.00000 0.2214 2.6506 0.4773 2.7023 -99.1786 -128.7271 -126.5084 2.1408 6.1513 0.3345 18.9594 -10.5890 -8.3703 2.1408 6.1513 0.3345 40.7450 72.1870 -10.5273 -43.1233 21.6745 7.9006 -16.8756 12.0650 -5.2423 -1.9113 -5188.4924 -3535.4149 -598.7998 -75.4273 175.7637 -228.0924 -34.6693 10.4581 19.0330 -1286.3078 -1103.8637 -690.2879 55.7395 41.1284 4.0395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Electronicspectrum benomyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136046 RMSD=7.429e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5524972869 -2.6940061745 0.3707703643 0 2.5148579866 2.733351023 0.7407999886 0 0.4887775906 3.5496407674 0.154196712 0 -0.8129917532 -0.4138781027 0.2671672486 0 1.2003530868 -1.3809021786 1.0087889954 0 -1.434796249 1.671700453 -0.1299671039 0 0.8613712698 1.2687195631 0.5002843266 0 2.8258415233 -2.8791235671 -0.1611780326 0 2.1524983494 -2.4854492199 1.1558125058 0 -2.1886436673 -0.4413834356 -0.0764806233 0 3.7040172205 -1.7760621978 -0.7580572643 0 -2.5632100583 0.885851846 -0.3227820927 0 -0.3761366454 0.9117181936 0.2271538837 0 -0.0352420252 -1.5922159893 0.5452247905 0 -3.1240560585 -1.4673430393 -0.1767012637 0 -3.8552371232 1.2432799458 -0.6796491558 0 4.3709393947 -2.2019098703 -2.0672682601 0 -4.4273793121 -1.1144305587 -0.5356595605 0 -4.7902968105 0.2144567968 -0.7853873993 0 1.2042489656 2.5849467615 0.4360230323 0 3.0286005731 4.0834416839 0.7185073005 0 2.0544961406 -3.1720716899 -0.8825756838 0 3.4360816744 -3.7695791203 0.0295925309 0 2.9009152105 -2.1599680354 1.8810199678 0 1.6244971657 -3.337537273 1.5846393085 0 3.0990062699 -0.8799210244 -0.9337141441 0 4.4707628392 -1.4941811806 -0.0262566772 0 1.542449332 -0.4197210693 0.9738558755 0 -2.8585693223 -2.4941146408 0.0139156477 0 -4.1152071507 2.2780855217 -0.8635446183 0 4.9950847981 -1.4019416702 -2.4763338682 0 5.007758411 -3.0799712518 -1.9171245295 0 3.6215998896 -2.460687476 -2.8226705201 0 -5.1731223863 -1.8958389452 -0.6214682533 0 -5.811114446 0.4491929246 -1.0623444039 0 2.5041258635 4.7034425297 1.4470802612 0 4.0793231419 3.9948337708 0.9862375258 0 2.9282101249 4.5135335024 -0.2790751187 0 -1.3527569274 2.677630842 -0.2242511513 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1688.6173439195 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 -0.0364853968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.245142 0.000000 6.333584 2.261733 0.000000 2.297297 4.604776 4.173350 0.000000 2.281183 4.327450 5.054396 2.353443 0.000000 4.482029 4.181520 2.703247 2.212237 4.190365 0.000000 4.209393 2.221939 2.336922 2.385156 2.719188 2.414953 0.000000 3.424969 5.692991 6.847652 4.416109 2.501140 6.234100 4.636947 0.000000 2.824321 5.247801 6.339835 3.724947 1.465681 5.639486 4.023743 1.530632 0.000000 2.819808 5.733220 4.811452 1.418192 3.680463 2.244164 3.543967 5.576272 4.954015 0.000000 4.498310 4.898518 6.287534 4.828043 3.089698 6.220046 4.351408 1.531079 2.563852 6.080244 0.000000 4.164056 5.507380 4.078959 2.258451 4.590824 1.388544 3.542850 6.575943 5.982459 1.400899 6.823004 0.000000 3.612890 3.455435 2.777055 1.396298 2.890049 1.351247 1.316615 4.977343 4.335568 2.282161 4.984221 2.255302 0.000000 1.229605 5.025116 5.183261 1.438990 1.336503 3.614939 2.998481 3.215732 2.440674 2.519538 3.964140 3.644843 2.546972 0.000000 2.901266 7.091191 6.191299 2.578338 4.484794 3.565021 4.881391 6.115116 5.536620 1.391989 6.859728 2.423513 3.657061 3.174515 0.000000 5.245350 6.694483 4.988493 3.591363 5.941056 2.518775 4.862025 7.867645 7.305151 2.445289 8.140326 1.387243 3.610591 4.912506 2.852203 0.000000 5.516015 5.973867 7.286043 5.959848 4.493195 7.243242 5.563692 2.545413 3.923025 7.077487 1.529760 7.788449 6.123217 5.158612 7.764586 9.025785 0.000000 4.281517 8.039243 6.811612 3.768170 5.841892 4.108852 5.892662 7.474195 6.930769 2.382389 8.161301 2.742549 4.593444 4.548347 1.397158 2.430407 8.996602 0.000000 5.268283 7.876507 6.314657 4.161926 6.453846 3.716520 5.891161 8.244115 7.698062 2.775117 8.724465 2.371643 4.582164 5.257865 2.444444 1.394272 9.560873 1.400005 0.000000 5.563970 1.353739 1.233677 3.618110 4.006998 2.849372 1.361671 5.730818 5.208281 4.575266 5.166533 4.201959 2.311047 4.358549 5.960764 5.351934 6.261660 6.807701 6.560918 0.000000 7.673264 1.444705 2.655954 5.931899 5.769385 5.143765 3.559096 7.020846 6.641470 6.951668 6.080314 6.525121 4.679048 6.452151 8.334734 7.576845 7.004860 9.175099 8.852452 2.377718 0.000000 2.931866 6.141767 6.979097 4.141501 2.741370 6.016952 4.801716 1.095996 2.153156 5.109861 2.164548 6.172789 4.880247 2.983549 5.497432 7.379801 2.776800 6.809475 7.637356 5.966983 7.493652 0.000000 4.145120 6.606252 7.891331 5.419575 3.415126 7.304686 5.677600 1.096220 2.136574 6.536488 2.160160 7.601888 6.040413 4.129997 6.955448 8.876661 2.779995 8.318855 9.176603 6.747315 7.893705 1.760069 0.000000 3.806850 5.039218 6.434280 4.409814 2.063890 6.125696 4.221619 2.166424 1.091784 5.717425 2.785154 6.632528 4.786397 3.275318 6.404235 7.986534 4.213278 7.787001 8.479526 5.242224 6.352000 3.062391 2.510983 0.000000 2.574279 6.193585 7.125254 4.028010 2.083248 6.114868 4.793307 2.168237 1.090290 5.068241 3.500119 6.245972 4.888913 2.623216 5.398954 7.492555 4.708399 6.786979 7.706054 6.047458 7.602146 2.509866 2.426246 1.761747 0.000000 4.280895 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5.234078 9.089405 7.418687 7.672925 8.841243 8.414528 10.332935 9.671560 0.000000 8.159236 2.024631 3.712480 6.624843 6.098157 6.086738 4.245358 7.080895 6.762801 7.752213 6.040419 7.450003 5.471100 6.952644 9.114630 8.561745 6.914374 10.039160 9.803064 3.249087 1.087910 7.678341 7.849525 6.330155 7.755509 5.330147 5.595324 5.091579 9.549147 8.574336 6.477129 7.703530 7.509397 11.085689 10.704626 1.787666 0.000000 8.030333 2.092858 2.658504 6.210826 6.276022 5.209038 3.925308 7.394306 7.186542 7.125619 6.355337 6.581617 4.914066 6.836790 8.509482 7.541232 7.097625 9.265231 8.849506 2.683813 1.090976 7.758616 8.304406 7.014441 8.173886 5.435722 6.207739 5.275146 9.092843 7.412730 6.640238 8.041706 7.455899 10.335806 9.669962 1.787603 1.787492 0.000000 5.463419 3.986587 2.072408 3.176518 4.950803 1.013665 2.722562 6.952854 6.391305 3.232459 6.759534 2.164573 2.067849 4.534262 4.507834 2.920130 7.743858 4.891831 4.266003 2.642505 4.696956 6.801602 8.035168 6.777039 6.951142 5.742622 7.166352 4.405822 5.391766 2.863471 7.874635 8.744825 7.609095 5.972403 5.054235 4.666134 5.719073 4.658350 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386048 0.2298357 0.1494021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418836247040 -989.481648711232 -0.062812464192 -989.481699080092 -0.000050368860 -989.481950602570 -0.000251522478 -989.481972057554 -0.000021454983 -989.481975958940 -0.000003901387 -989.481976203561 -0.000000244621 -989.481976220430 -0.000000016869 -989.481976223196 -0.000000002766 -989.481976223445 -0.000000000249 -989.481976223407 0.000000000038 -989.481976223 11 9.850075987777e+02 -5.685097318091e+03 2.022014630453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.21684 7.22275 7.24794 7.25908 7.26094 7.28661 7.30059 7.31559 7.31907 7.33966 7.35862 7.36339 7.36739 7.38115 7.38761 7.38903 7.40977 7.42580 7.43337 7.47726 7.48519 7.50101 7.50861 7.53028 7.56135 7.57443 7.59546 7.63369 7.64797 7.65556 7.68992 7.71026 7.76929 7.83823 7.85116 7.90465 7.91388 7.93159 7.94412 7.95169 7.96006 7.97402 8.00063 8.02483 8.04774 8.08087 8.11077 8.11664 8.16430 8.18922 8.22756 8.23436 8.23698 8.27606 8.29870 8.35222 8.37958 8.38674 8.42996 8.52029 8.53557 8.56831 8.65662 8.67324 9.37780 10.38242 10.38806 10.42664 10.46910 10.53211 10.58825 10.62744 10.67674 10.73891 10.78156 10.86025 10.96529 11.06294 11.17159 11.19793 11.34291 11.36552 11.52311 11.54083 11.87965 14.36972 14.40600 14.41119 14.45874 14.51462 14.51628 14.53382 14.65227 14.67034 14.78699 14.88015 14.98207 15.06574 15.10980 15.19869 24.11278 24.24690 24.30550 24.38278 24.49387 24.54680 24.93961 25.03373 25.13001 25.18128 25.24755 25.39680 25.42809 25.80646 36.07398 36.19411 36.24801 36.38260 50.21407 50.45724 50.46701 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 -0.856375 -0.542730 -0.780043 -1.050349 -0.741488 -1.000593 -1.113411 -0.061565 0.039444 0.400245 -0.370503 0.199492 1.527470 1.077033 0.014690 0.124892 -0.555802 -0.485555 -0.257494 1.144371 -0.019387 0.165442 0.143249 0.160360 0.156063 0.203177 0.158771 0.375085 0.188619 0.172514 0.147305 0.154940 0.155104 0.156917 0.157926 0.164163 0.160559 0.165873 0.321589 -0.00000 0.0765 2.5688 0.4082 2.6022 -99.3532 -129.1345 -126.0306 2.2330 6.1736 0.2567 18.8195 -10.9617 -7.8578 2.2330 6.1736 0.2567 36.7875 69.0777 -11.0200 -42.0657 22.6564 6.7576 -16.4254 12.1089 -5.3407 -1.8392 -5202.0218 -3547.3256 -597.3169 -73.7409 174.0675 -219.3506 -34.4162 11.8034 19.3808 -1291.2954 -1102.7243 -689.5347 55.1280 41.4576 3.2421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819762 RMSD=3.565e-09 Dipole=0.0692053,1.019726,-0.0589813 Quadrupole=13.123837,-7.4907519,-5.6330851,-4.1334506,4.8982324,-0.9504134 PG=C01 [X(C14H18N4O3)] 0 -0.5524972869 -2.6940061745 0.3707703643 0 2.5148579866 2.733351023 0.7407999886 0 0.4887775906 3.5496407674 0.154196712 0 -0.8129917532 -0.4138781027 0.2671672486 0 1.2003530868 -1.3809021786 1.0087889954 0 -1.434796249 1.671700453 -0.1299671039 0 0.8613712698 1.2687195631 0.5002843266 0 2.8258415233 -2.8791235671 -0.1611780326 0 2.1524983494 -2.4854492199 1.1558125058 0 -2.1886436673 -0.4413834356 -0.0764806233 0 3.7040172205 -1.7760621978 -0.7580572643 0 -2.5632100583 0.885851846 -0.3227820927 0 -0.3761366454 0.9117181936 0.2271538837 0 -0.0352420252 -1.5922159893 0.5452247905 0 -3.1240560585 -1.4673430393 -0.1767012637 0 -3.8552371232 1.2432799458 -0.6796491558 0 4.3709393947 -2.2019098703 -2.0672682601 0 -4.4273793121 -1.1144305587 -0.5356595605 0 -4.7902968105 0.2144567968 -0.7853873993 0 1.2042489656 2.5849467615 0.4360230323 0 3.0286005731 4.0834416839 0.7185073005 0 2.0544961406 -3.1720716899 -0.8825756838 0 3.4360816744 -3.7695791203 0.0295925309 0 2.9009152105 -2.1599680354 1.8810199678 0 1.6244971657 -3.337537273 1.5846393085 0 3.0990062699 -0.8799210244 -0.9337141441 0 4.4707628392 -1.4941811806 -0.0262566772 0 1.542449332 -0.4197210693 0.9738558755 0 -2.8585693223 -2.4941146408 0.0139156477 0 -4.1152071507 2.2780855217 -0.8635446183 0 4.9950847981 -1.4019416702 -2.4763338682 0 5.007758411 -3.0799712518 -1.9171245295 0 3.6215998896 -2.460687476 -2.8226705201 0 -5.1731223863 -1.8958389452 -0.6214682533 0 -5.811114446 0.4491929246 -1.0623444039 0 2.5041258635 4.7034425297 1.4470802612 0 4.0793231419 3.9948337708 0.9862375258 0 2.9282101249 4.5135335024 -0.2790751187 0 -1.3527569274 2.677630842 -0.2242511513