Gaussian 16 GINC-FRESNEDILLAS PAULAPLA Optimization benomyl CONF9 gas EM64L-G16RevC.01 15-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 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-3266750/Gau-16650.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266750/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF9 gas 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 1.2083 1.3298 1.4166 1.2185 1.403 1.3794 1.4333 1.4459 1.335 1.0187 1.3784 1.3463 1.0113 1.3021 1.3609 1.5249 1.5246 1.0946 1.0942 1.0887 1.0931 1.394 1.3856 1.522 1.095 1.0937 1.3812 1.3893 1.0766 1.3868 1.0816 1.0913 1.0912 1.0901 1.3909 1.0814 1.0814 1.0908 1.087 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.6877 108.7521 123.3116 127.8773 121.7272 119.7539 117.3524 110.6985 129.3745 119.9268 118.8366 113.6287 108.1327 109.0569 109.3897 110.1132 106.2379 112.9453 108.7141 107.6909 110.4199 109.8718 106.9871 106.4572 133.1396 120.3988 112.6518 109.2095 110.0746 109.4247 109.2525 106.0091 106.9423 130.595 122.4622 107.1488 123.395 129.456 118.6849 126.4613 114.842 117.2871 121.6785 121.0338 117.0819 121.3887 121.5294 111.2381 111.3687 111.4527 107.4565 107.5315 107.5881 121.9659 118.6621 119.3719 120.8041 119.4548 119.7411 122.5994 109.6879 127.7124 111.9707 105.8691 111.9712 109.2383 108.4796 109.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.0428 -179.8179 60.7601 179.7112 -61.3345 0.2719 179.4774 177.6773 -3.1172 -0.1142 179.7181 -177.3671 2.4652 -6.3957 172.4369 170.4913 -10.6762 -95.907 27.0109 142.5944 71.421 -165.6612 -50.0777 -7.3119 173.9615 -174.9303 6.3432 0.2632 -179.4696 -179.5852 0.6821 -0.0931 -179.9117 179.7717 -0.047 -178.6933 1.0991 178.831 -1.0206 -62.2814 175.7547 57.9769 176.0788 54.1149 -63.6629 60.9645 -60.9994 -178.7772 -178.7182 -56.9141 59.0795 -57.781 64.0231 -179.9833 58.6156 -179.5803 -63.5868 -0.3207 179.4388 -179.6486 0.1109 -179.1608 1.1254 -0.0442 -179.7579 -60.2942 59.551 179.7088 178.0236 -62.1311 58.0266 62.3704 -177.7844 -57.6266 179.6319 -0.2979 -0.0651 -179.9949 -0.0628 -179.9614 179.6529 -0.2457 -0.0428 179.9942 179.8868 -0.0761 0.1089 -179.9282 -179.9932 -0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1701.8371193371 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= 1.35D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.09D-07 NBFU= 568 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00360 0.00430 0.00442 0.00476 0.01378 0.01466 0.01510 0.01986 0.02070 0.02133 0.02166 0.02208 0.02219 0.02235 0.02239 0.02256 0.02283 0.02303 0.02404 0.02451 0.02611 0.02726 0.03512 0.03588 0.03793 0.04313 0.04835 0.04898 0.05339 0.05482 0.05535 0.05590 0.08496 0.08610 0.09725 0.10234 0.10732 0.11946 0.12263 0.12364 0.12911 0.13619 0.15458 0.15917 0.16000 0.16000 0.16001 0.16002 0.16007 0.16039 0.16062 0.16114 0.16227 0.21267 0.21893 0.22005 0.22047 0.22511 0.22615 0.23466 0.24390 0.24488 0.24837 0.24996 0.25067 0.25131 0.25317 0.28858 0.29829 0.30273 0.30442 0.33959 0.34184 0.34297 0.34331 0.34391 0.34462 0.34642 0.34670 0.34722 0.34788 0.34957 0.35137 0.35786 0.35826 0.35833 0.35901 0.36612 0.38435 0.39867 0.40920 0.43609 0.43935 0.44707 0.45654 0.45930 0.46724 0.47102 0.48051 0.48170 0.49701 0.51356 0.53483 0.57066 0.59163 0.59995 0.85012 0.91025 0.97969 1.01477 -3.18394692e-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 2.29977 2.54749 2.71478 2.32291 2.67449 2.63321 2.73972 2.76013 2.53810 1.93110 2.62609 2.56726 1.91833 2.47899 2.58604 2.89779 2.89484 2.07288 2.07025 2.06183 2.06664 2.65107 2.62900 2.89326 2.07380 2.07033 2.62192 2.63923 2.03724 2.63545 2.04664 2.06846 2.06875 2.06630 2.64343 2.04747 2.04742 2.06291 2.05642 2.06290 2.01857 1.89381 2.15520 2.23384 2.10633 2.11383 2.04671 1.93159 2.27282 2.07877 2.06804 1.98321 1.88755 1.89352 1.91372 1.92100 1.86053 1.97122 1.88707 1.86740 1.92358 1.92658 1.88506 1.86199 2.31525 2.10593 1.96739 1.90620 1.90994 1.91337 1.91013 1.85331 1.86683 2.28309 2.13326 1.87055 2.15625 2.25639 2.07743 2.20141 2.00426 2.04610 2.10653 2.13055 2.04406 2.11467 2.12445 1.93670 1.94016 1.94516 1.87710 1.88085 1.88100 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13133 1.91889 2.23296 1.93203 1.83846 1.93201 1.92927 1.90241 1.92936 -0.00117 3.14045 1.05661 -3.14080 -1.05493 0.00378 3.13901 3.11933 -0.02863 -0.00289 3.13540 -3.11692 0.02137 -0.06820 3.05979 3.04206 -0.11313 -1.45539 0.67790 2.70442 1.48780 -2.66209 -0.63557 -0.10768 3.04864 -3.05827 0.09805 0.00148 -3.13751 -3.13579 0.00840 0.00087 -3.13716 3.13870 0.00066 -3.13491 0.00260 3.13812 -0.00344 -1.08385 3.08665 1.00579 3.07037 0.95768 -1.12318 1.05880 -1.05390 -3.13475 3.13332 -1.01853 1.00345 -1.03549 1.09586 3.11783 1.00586 3.13720 -1.12401 -0.00319 3.13608 -3.13934 -0.00007 -3.13433 0.01079 0.00018 -3.13789 -1.04559 1.04258 3.14136 3.11030 -1.08472 1.01406 1.08417 -3.11084 -1.01207 3.13894 -0.00226 0.00029 -3.14091 -0.00052 -3.14079 3.13749 -0.00278 -0.00063 3.14104 3.14057 -0.00094 0.00077 -3.14090 3.14103 -0.00064 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 2.29976 2.54747 2.71477 2.32293 2.67449 2.63320 2.73975 2.76012 2.53809 1.93110 2.62609 2.56727 1.91833 2.47900 2.58604 2.89779 2.89484 2.07288 2.07025 2.06184 2.06664 2.65108 2.62900 2.89326 2.07380 2.07033 2.62192 2.63923 2.03724 2.63545 2.04664 2.06846 2.06875 2.06630 2.64343 2.04747 2.04742 2.06291 2.05642 2.06290 2.01857 1.89382 2.15519 2.23384 2.10634 2.11386 2.04672 1.93158 2.27283 2.07876 2.06804 1.98321 1.88755 1.89352 1.91372 1.92100 1.86053 1.97124 1.88707 1.86739 1.92358 1.92658 1.88505 1.86198 2.31525 2.10593 1.96739 1.90620 1.90993 1.91337 1.91013 1.85331 1.86684 2.28309 2.13325 1.87055 2.15625 2.25639 2.07742 2.20142 2.00425 2.04610 2.10654 2.13054 2.04407 2.11466 2.12446 1.93670 1.94016 1.94516 1.87710 1.88085 1.88100 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13133 1.91890 2.23296 1.93204 1.83846 1.93201 1.92928 1.90241 1.92936 -0.00117 3.14046 1.05657 -3.14084 -1.05497 0.00379 3.13904 3.11946 -0.02847 -0.00288 3.13536 -3.11705 0.02119 -0.06829 3.05973 3.04212 -0.11305 -1.45545 0.67785 2.70436 1.48802 -2.66187 -0.63536 -0.10757 3.04872 -3.05842 0.09787 0.00151 -3.13752 -3.13577 0.00839 0.00086 -3.13713 3.13867 0.00069 -3.13494 0.00252 3.13809 -0.00346 -1.08385 3.08663 1.00580 3.07037 0.95766 -1.12318 1.05879 -1.05391 -3.13475 3.13332 -1.01852 1.00345 -1.03548 1.09586 3.11783 1.00586 3.13721 -1.12401 -0.00321 3.13609 -3.13938 -0.00008 -3.13434 0.01076 0.00019 -3.13790 -1.04558 1.04259 3.14137 3.11031 -1.08471 1.01407 1.08418 -3.11083 -1.01205 3.13898 -0.00222 0.00029 -3.14092 -0.00053 -3.14080 3.13750 -0.00277 -0.00062 3.14105 3.14058 -0.00093 0.00077 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000561 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.739468e-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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.531 1.0974 1.0956 1.3875 1.3966 1.0781 1.3946 1.083 1.0946 1.0947 1.0934 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6554 108.5075 123.4836 127.9894 120.6837 121.1136 117.2677 110.6719 130.223 119.1047 118.4898 113.6295 108.1484 108.4908 109.6482 110.0654 106.6007 112.9428 108.1211 106.9939 110.2132 110.3848 108.0059 106.684 132.654 120.661 112.7229 109.2174 109.4315 109.6281 109.4426 106.1869 106.9617 130.8116 122.2265 107.1744 123.5438 129.2815 119.0278 126.1313 114.8357 117.2329 120.6954 122.0714 117.1162 121.1618 121.722 110.9648 111.1631 111.4494 107.5499 107.7647 107.7736 121.8469 118.7531 119.4 120.9165 119.38 119.7035 122.1164 109.9445 127.9391 110.6974 105.336 110.6962 110.5392 109.0002 110.5441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0669 179.9348 60.5394 -179.9545 -60.4432 0.2164 179.8518 178.7243 -1.6402 -0.1655 179.6454 -178.5865 1.2244 -3.9075 175.3133 174.2971 -6.4821 -83.3878 38.8411 154.9521 85.2446 -152.5265 -36.4155 -6.1695 174.674 -175.2258 5.6177 0.085 -179.7658 -179.6678 0.4814 0.0501 -179.7462 179.8341 0.0378 -179.6174 0.1491 179.801 -0.1972 -62.0998 176.8517 57.6276 175.9192 54.8708 -64.3533 60.6646 -60.3838 -179.6079 179.5259 -58.3572 57.4932 -59.329 62.7879 178.6384 57.6317 179.7486 -64.401 -0.1825 179.684 -179.8708 -0.0043 -179.5839 0.6182 0.0102 -179.7877 -59.9081 59.7353 179.9865 178.2068 -62.1498 58.1014 62.1183 -178.2383 -57.9871 179.8482 -0.1294 0.0169 -179.9607 -0.03 -179.9539 179.7649 -0.159 -0.0362 179.9685 179.9413 -0.0541 0.0443 -179.9604 179.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364369200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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6.275532 4.157446 6.452749 3.721739 5.889734 8.267505 7.691711 2.771777 8.725891 2.373591 4.585787 5.254870 2.443153 1.394621 9.572461 1.398841 0.000000 5.573083 1.348072 1.229233 3.614819 4.006476 2.828767 1.368473 5.817054 5.223291 4.561692 5.275933 4.184192 2.303526 4.377135 5.946359 5.337396 6.405081 6.792327 6.545775 0.000000 7.682301 1.436598 2.635821 5.916334 5.775004 5.094307 3.549890 7.132201 6.676041 6.918899 6.235242 6.478575 4.653110 6.468869 8.302064 7.528067 7.206824 9.135439 8.806254 2.357557 0.000000 4.178541 6.698315 7.955513 5.459290 3.415852 7.362377 5.728107 1.096922 2.145355 6.574026 2.163314 7.654187 6.084957 4.155331 6.969862 8.925353 2.789954 8.335755 9.209235 6.820389 7.994031 0.000000 2.958268 6.280154 7.090429 4.204567 2.742820 6.117289 4.900225 1.095527 2.148772 5.162273 2.167584 6.254157 4.967233 3.016559 5.505011 7.452942 2.782636 6.821874 7.680142 6.089555 7.634843 1.757860 0.000000 2.546004 6.204450 7.095594 4.003164 2.077283 6.087678 4.766981 2.167501 1.091076 5.043751 3.501480 6.221513 4.855025 2.592393 5.370651 7.464116 4.713517 6.756669 7.674663 6.035334 7.611888 2.445104 2.484830 0.000000 3.799627 5.059179 6.424039 4.402861 2.064716 6.112482 4.204769 2.171574 1.093620 5.710508 2.805829 6.624687 4.766176 3.270493 6.394803 7.977458 4.235167 7.776661 8.468674 5.242065 6.377046 2.510410 3.062078 1.767523 0.000000 5.182889 4.822344 6.487562 5.406900 3.409545 6.724427 4.611135 2.158159 2.794413 6.739115 1.097407 7.443112 5.433379 4.546862 7.571126 8.796826 2.162686 8.897035 9.438915 5.313069 5.927268 2.505655 3.068158 3.774187 2.588613 0.000000 4.262289 4.194711 5.370582 4.128050 2.722758 5.319812 3.508489 2.159539 2.790370 5.366597 1.095571 5.986574 4.128650 3.531355 6.249216 7.292926 2.158949 7.498141 7.952182 4.311279 5.406543 3.065903 2.524011 3.798380 3.114367 1.753541 0.000000 3.156864 3.319159 4.173585 2.456606 1.021892 3.791522 1.864240 3.040426 2.172588 3.871309 3.120678 4.493610 2.433787 2.026281 4.911916 5.879852 4.561682 6.189438 6.596134 3.068715 4.753864 3.996951 3.418843 2.978273 2.390549 3.293107 2.539873 0.000000 2.304168 7.508929 6.860320 2.902733 4.302718 4.394715 5.286398 5.659452 5.106595 2.151488 6.575665 3.407691 4.196869 2.972339 1.078062 3.930363 7.448663 2.170642 3.427268 6.489031 8.813145 6.400772 4.992184 4.781327 6.036834 7.338339 6.151453 4.933359 0.000000 6.248870 6.824364 4.856193 4.414464 6.726853 2.858871 5.271003 8.735273 8.134839 3.425702 8.857616 2.157116 4.145796 5.811433 3.935319 1.083036 9.746126 3.420144 2.169399 5.478987 7.490726 9.777636 8.324638 8.371373 8.740968 9.439503 7.917497 6.533685 5.013331 0.000000 5.271371 6.596235 7.571045 5.827819 4.639261 7.177801 5.832062 2.813411 4.242657 6.768000 2.177487 7.540440 6.151883 5.064303 7.287100 8.684147 1.094582 8.454579 9.082968 6.646313 7.687475 3.153019 2.600116 4.910696 4.785095 3.078192 2.521193 4.838009 6.985028 9.382464 0.000000 6.049025 7.019162 8.410044 6.804530 5.080591 8.284113 6.564161 2.815149 4.249928 7.912106 2.180086 8.753674 7.104333 5.827439 8.459446 9.992909 1.094735 9.728574 10.421783 7.344801 8.068662 2.609229 3.136162 4.896383 4.463456 2.528106 3.076746 5.280339 8.060493 10.710523 1.766127 0.000000 6.367203 5.988697 7.340752 6.520099 5.122148 7.577871 5.848158 3.503127 4.740972 7.638231 2.182679 8.225799 6.506099 5.875502 8.395058 9.444239 1.093437 9.584187 10.056337 6.373892 6.872338 3.792705 3.789619 5.625225 4.918063 2.506043 2.501591 5.012552 8.215753 10.020324 1.767501 1.767724 0.000000 4.778915 9.064826 7.853868 4.682602 6.597021 5.193837 6.899417 8.062347 7.548776 3.362680 8.839389 3.829353 5.620445 5.263885 2.140160 3.404314 9.610702 1.083477 2.149120 7.850412 10.199509 8.840479 7.334095 7.261366 8.447621 9.637097 8.280079 7.051727 2.490503 4.308259 9.031733 10.301723 10.282698 0.000000 6.286057 8.802269 7.087806 5.239077 7.535532 4.644191 6.901467 9.322175 8.765400 3.855073 9.777001 3.360733 5.609654 6.329772 3.415998 2.145092 10.579565 2.152345 1.083449 7.469775 9.673092 10.254692 8.701950 8.721954 9.547755 10.505360 8.994690 7.672781 4.314127 2.495724 10.049233 11.433833 11.047954 2.467588 0.000000 8.039510 2.089028 2.631540 6.186659 6.270991 5.151055 3.914309 7.512420 7.221219 7.080914 6.511844 6.522806 4.883027 6.848610 8.462107 7.478042 7.311843 9.209094 8.787188 2.662338 1.091643 8.416966 7.910927 8.185215 7.040117 6.321942 5.605966 5.271933 9.035997 7.352686 7.696962 8.239949 6.878778 10.279470 9.603810 0.000000 8.187063 2.018649 3.694647 6.623353 6.120260 6.046550 4.242328 7.210790 6.818169 7.733709 6.217635 7.414917 5.454243 6.985631 9.097343 8.522774 7.139372 10.013554 9.768270 3.233530 1.088211 7.969150 7.834794 7.790496 6.376625 5.739619 5.524300 5.111600 9.523025 8.535908 7.750907 7.910600 6.730821 11.062171 10.666009 1.791496 0.000000 8.071286 2.089010 2.631067 6.188723 6.248904 5.151754 3.913212 7.861708 7.233991 7.085149 7.099335 6.525743 4.883189 6.858100 8.467053 7.480659 8.163238 9.213661 8.790825 2.661637 1.091638 8.732053 8.354761 8.090071 6.912899 6.788255 6.269585 5.243175 9.042225 7.354043 8.625597 9.016648 7.892740 10.284581 9.607311 1.777445 1.791545 0.000000 5.465335 3.912006 1.987535 3.169432 4.921330 1.015137 2.685937 6.995562 6.367212 3.241284 6.798580 2.187154 2.053713 4.535112 4.524537 2.964808 7.819831 4.921864 4.307345 2.575773 4.595566 8.071770 6.891986 6.901996 6.731984 7.162773 5.786123 4.362978 5.392293 2.924176 7.724224 8.814071 7.942842 6.002908 5.100365 4.551546 5.623351 4.551686 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317942 0.2313127 0.1487283 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= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 8.56666515e-02 6.96656149e-01 3.60785215e-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 -0.006380407 -0.015031178 -0.000500705 0.012958768 -0.005161392 -0.002552649 -0.009383608 0.014163624 0.004428997 -0.000124355 -0.003517800 -0.001091916 0.005110279 0.003463322 -0.002164215 -0.003472692 0.010401548 0.002849545 0.007638575 -0.003463231 -0.001761320 0.000298285 -0.002388021 0.001276563 0.003389627 -0.005560900 -0.004709565 -0.003512920 -0.003285846 -0.000517642 0.000352644 0.002442242 -0.000361664 -0.004584793 0.002082268 0.001113140 0.003463475 0.001215416 -0.000273474 0.002320257 0.003011489 -0.000354345 0.000259480 -0.005932492 -0.001526586 -0.001699143 0.005144997 0.001403691 0.001748213 -0.000059848 0.002615417 -0.003853465 -0.003802921 -0.000564226 -0.005417969 0.001511616 0.000866913 -0.003496436 -0.007753615 -0.001635063 0.007098909 0.010665604 0.002153528 0.001059940 -0.001320799 -0.000523159 -0.001332182 0.000058425 0.000904758 -0.001976112 -0.000412477 0.000199244 0.001197336 0.000929723 -0.000744967 0.000905378 0.000403622 -0.001478939 -0.001171403 0.000831115 0.000026419 -0.000348563 0.002496439 0.001032911 0.002010323 -0.000395009 -0.000205386 0.000209066 0.001216388 0.000255876 -0.001644915 -0.000673578 0.001531377 0.001320774 -0.001942687 -0.000597373 0.001317428 0.001757765 0.000805931 -0.001125334 -0.001133171 -0.000144104 -0.001487126 0.000374409 0.000244980 -0.002109523 -0.001103623 0.001219725 0.001384861 -0.001152509 -0.000430200 -0.002311985 -0.000434793 -0.001271805 0.001389311 0.002355874 0.000480287 0.015031178 0.003759811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399115666315 -989.399116041004 -0.000000374689 -989.399116039399 0.000000001606 -989.399116046577 -0.000000007179 -989.399116046874 -0.000000000297 -989.399116047011 -0.000000000137 -989.399116046998 0.000000000014 -989.399116047 7 9.853593627763e+02 -5.683190553536e+03 2.020604965768e+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) PT33238.800S Tue Mar 15 23:27:08 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 -0.342918 -0.068226 -0.323541 -0.219903 -0.204043 -0.277352 -0.605343 -0.018454 -0.314304 1.094950 -0.156742 0.371824 0.422479 -0.011392 -0.569154 -0.688321 -0.570530 -0.446358 -0.192878 0.120961 -0.097599 0.134406 0.154515 0.181883 0.151831 0.135467 0.159553 0.389772 0.166821 0.118473 0.135167 0.131059 0.137305 0.130188 0.129241 0.155647 0.155072 0.155344 0.375101 -0.00000 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 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0.25075 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28391 0.28819 0.29137 0.29252 0.29836 0.30093 0.30476 0.30926 0.31287 0.31346 0.31904 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35139 0.35677 0.35830 0.36330 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42607 0.42712 0.43463 0.44037 0.44538 0.44924 0.45610 0.46430 0.46932 0.47851 0.48913 0.49713 0.50582 0.51496 0.51817 0.51878 0.52929 0.53162 0.53648 0.53725 0.54571 0.55540 0.56331 0.56839 0.57233 0.57298 0.57764 0.58667 0.59115 0.60083 0.60460 0.60952 0.61512 0.63187 0.63284 0.64149 0.64195 0.64811 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69076 0.69657 0.69964 0.70280 0.70839 0.71081 0.71777 0.72480 0.72791 0.73682 0.73988 0.74697 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81403 0.82486 0.83253 0.84217 0.85643 0.85862 0.86654 0.88394 0.88978 0.89948 0.90382 0.91925 0.91995 0.92776 0.93398 0.95102 0.95621 0.96814 0.97635 0.98531 0.99021 0.99833 0.99971 1.00719 1.01510 1.01590 1.02518 1.03455 1.05296 1.06062 1.06884 1.07484 1.07820 1.08425 1.09094 1.10634 1.11693 1.12401 1.12415 1.13874 1.14538 1.15402 1.16224 1.16750 1.17498 1.18371 1.20683 1.21799 1.23086 1.25512 1.25745 1.27992 1.28632 1.29429 1.30526 1.31475 1.33349 1.34890 1.36760 1.37088 1.37574 1.38704 1.40244 1.41700 1.42623 1.43414 1.45103 1.46562 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53694 1.54355 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60448 1.61314 1.62287 1.62638 1.63570 1.64919 1.65373 1.66186 1.67044 1.67906 1.68301 1.69305 1.70176 1.70562 1.71304 1.72424 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80602 1.81765 1.83217 1.84278 1.86127 1.86831 1.87097 1.87444 1.88567 1.89171 1.89393 1.89761 1.91487 1.91728 1.93525 1.94513 1.95112 1.97885 1.98544 2.00578 2.01302 2.02617 2.03890 2.05406 2.06855 2.08826 2.09983 2.10496 2.10797 2.12259 2.12690 2.14993 2.17227 2.18001 2.19350 2.19956 2.20336 2.21779 2.22727 2.23865 2.26919 2.27645 2.30939 2.31831 2.32657 2.33943 2.36064 2.38765 2.39393 2.40461 2.41847 2.42248 2.43219 2.44183 2.46083 2.46907 2.48272 2.49359 2.51474 2.52071 2.52840 2.53236 2.53711 2.54277 2.54466 2.56065 2.58068 2.59043 2.60670 2.61107 2.62180 2.63184 2.63883 2.65779 2.67046 2.67490 2.69190 2.70323 2.71291 2.71754 2.72177 2.72694 2.73411 2.74139 2.75938 2.76297 2.77429 2.78735 2.79281 2.80811 2.81103 2.81454 2.82076 2.82686 2.84505 2.85408 2.85813 2.86516 2.87384 2.88516 2.89166 2.90995 2.91684 2.92754 2.93437 2.95084 2.95732 2.98445 2.99879 3.00371 3.00643 3.03453 3.04290 3.04810 3.06278 3.07167 3.11616 3.14161 3.20248 3.21803 3.24777 3.26061 3.31235 3.32132 3.35803 3.36131 3.36871 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64373 3.67159 3.71361 3.75416 3.76981 3.78532 3.81160 3.82330 3.82431 3.84655 3.85963 3.87431 3.89360 3.89529 3.92340 3.94422 3.96479 3.97042 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21813 4.34871 4.46832 4.70387 4.78092 4.83627 4.89449 4.95113 4.98188 5.04536 5.08888 5.09312 5.17478 5.27522 5.33739 5.34758 5.44521 5.71353 5.83294 5.89757 23.61636 23.82337 23.85726 23.87473 23.88668 23.90729 23.91205 23.92899 23.94564 23.96223 23.97654 24.05756 24.09271 24.18106 35.52119 35.64039 35.69784 35.72886 49.92571 50.01187 50.06033 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 -0.335072 -0.082816 -0.320845 -0.194529 -0.237508 -0.289275 -0.587595 -0.043270 -0.268273 1.075741 -0.152081 0.381105 0.360733 -0.023581 -0.546658 -0.673843 -0.580958 -0.442812 -0.187467 0.108295 -0.083862 0.133522 0.160299 0.178499 0.152106 0.134059 0.155568 0.402692 0.170901 0.120637 0.135666 0.132240 0.137780 0.132366 0.131160 0.157070 0.156240 0.156522 0.377244 -0.00000 1.25297123e-03 6.41095175e-01 1.41521692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0032 1.6295 0.3597 1.6687 -107.9599 -125.7238 -126.7850 0.7536 -4.1789 -0.1785 12.1963 -5.5676 -6.6288 0.7536 -4.1789 -0.1785 -25.5965 64.9965 -10.3133 33.2343 12.2106 6.1553 16.2671 11.5575 -4.1222 2.8006 -5401.7864 -3557.5077 -600.0596 66.1389 -138.5386 219.0679 -28.8809 -3.1118 18.4862 -1379.3223 -1105.6675 -706.9762 41.7968 -26.2347 -4.0575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.399116 5.323E-9 5.138E-6 9.2639136,-4.0681568,-5.1957568,-1.1334769,-2.4049229,0.2366462 C01 [X(C14H18N4O3)] 0.0776666 0.6325236 0.1578443 0.000000764 0.000008429 0.000000282 -0.000004818 0.000008708 0.000003149 -0.000010048 0.000013355 0.000005061 -0.000001954 0.000012850 0.000018752 0.000003455 -0.000002945 0.000009269 -0.000008325 0.000004629 0.000005920 0.000002410 -0.000003765 0.000006087 -0.000000808 -0.000003174 -0.000001544 -0.000002352 0.000003389 0.000001046 -0.000004629 -0.000001668 -0.000004368 0.000001803 -0.000000197 0.000001272 0.000000440 0.000000662 -0.000005166 0.000000691 -0.000004291 -0.000011368 0.000006818 -0.000020594 -0.000015912 0.000003511 -0.000000138 0.000004081 -0.000000658 -0.000001751 0.000001085 -0.000000185 0.000000455 -0.000001449 -0.000001981 0.000000718 0.000001196 0.000000809 0.000000667 0.000000752 0.000018243 -0.000011048 -0.000007409 -0.000001178 -0.000013103 -0.000001882 0.000000384 0.000001096 -0.000001112 -0.000000081 0.000000821 -0.000000204 -0.000001030 -0.000000877 -0.000000202 -0.000000852 0.000000295 -0.000001156 -0.000000174 -0.000000621 -0.000000875 -0.000000794 0.000000087 -0.000000456 -0.000001548 0.000004504 -0.000005800 0.000000021 0.000000737 -0.000000704 0.000001401 0.000000655 0.000000819 -0.000000082 -0.000000800 -0.000000528 0.000000181 -0.000000432 -0.000000515 0.000000175 -0.000000152 -0.000000401 -0.000000069 0.000000494 0.000000236 0.000000030 -0.000000570 0.000000238 -0.000000697 0.000001815 0.000000738 -0.000000038 0.000000225 0.000000236 -0.000000771 0.000001787 0.000000480 0.000001935 -0.000000254 0.000000356 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-FRESNEDILLAS PAULAPLA Optimization benomyl CONF9 gas 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 CONF9 gas 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/gas/CONF9/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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.531 1.0974 1.0956 1.3875 1.3966 1.0781 1.3946 1.083 1.0946 1.0947 1.0934 1.3988 1.0835 1.0834 1.0916 1.0882 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6554 108.5075 123.4836 127.9894 120.6837 121.1136 117.2677 110.6719 130.223 119.1047 118.4898 113.6295 108.1484 108.4908 109.6482 110.0654 106.6007 112.9428 108.1211 106.9939 110.2132 110.3848 108.0059 106.684 132.654 120.661 112.7229 109.2174 109.4315 109.6281 109.4426 106.1869 106.9617 130.8116 122.2265 107.1744 123.5438 129.2815 119.0278 126.1313 114.8357 117.2329 120.6954 122.0714 117.1162 121.1618 121.722 110.9648 111.1631 111.4494 107.5499 107.7647 107.7736 121.8469 118.7531 119.4 120.9165 119.38 119.7035 122.1164 109.9445 127.9391 110.6974 105.336 110.6962 110.5392 109.0002 110.5441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0669 179.9348 60.5394 -179.9545 -60.4432 0.2164 179.8518 178.7243 -1.6402 -0.1655 179.6454 -178.5865 1.2244 -3.9075 175.3133 174.2971 -6.4821 -83.3878 38.8411 154.9521 85.2446 -152.5265 -36.4155 -6.1695 174.674 -175.2258 5.6177 0.085 -179.7658 -179.6678 0.4814 0.0501 -179.7462 179.8341 0.0378 -179.6174 0.1491 179.801 -0.1972 -62.0998 176.8517 57.6276 175.9192 54.8708 -64.3533 60.6646 -60.3838 -179.6079 179.5259 -58.3572 57.4932 -59.329 62.7879 178.6384 57.6317 179.7486 -64.401 -0.1825 179.684 -179.8708 -0.0043 -179.5839 0.6182 0.0102 -179.7877 -59.9081 59.7353 179.9865 178.2068 -62.1498 58.1014 62.1183 -178.2383 -57.9871 179.8482 -0.1294 0.0169 -179.9607 -0.03 -179.9539 179.7649 -0.159 -0.0362 179.9685 179.9413 -0.0541 0.0443 -179.9604 179.9678 -0.0369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00229 0.00259 0.00284 0.00314 0.00361 0.00447 0.00503 0.01081 0.01227 0.01335 0.01578 0.01646 0.01708 0.01827 0.01931 0.02027 0.02408 0.02729 0.02965 0.02981 0.03382 0.03423 0.03758 0.03867 0.03895 0.03988 0.04348 0.04562 0.04597 0.04815 0.04920 0.05610 0.07089 0.07385 0.08333 0.08337 0.08462 0.09597 0.09950 0.10877 0.10989 0.11953 0.12012 0.12043 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17335 0.18651 0.18678 0.18756 0.19329 0.19347 0.19633 0.21751 0.22084 0.22347 0.23362 0.23427 0.23892 0.24650 0.25082 0.27064 0.27564 0.28251 0.29018 0.31061 0.31132 0.32085 0.32418 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33502 0.33504 0.33757 0.34071 0.34497 0.35508 0.35648 0.35881 0.35933 0.36192 0.36803 0.37519 0.39344 0.39482 0.40432 0.41044 0.41957 0.44921 0.46060 0.46502 0.48349 0.50394 0.50776 0.51228 0.54440 0.75510 0.81133 0.83602 0.90006 Angle between quadratic step and forces= 74.23 degrees. 1 2 0.00076031 0.00000018 0.00000010 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 2.29977 2.54749 2.71478 2.32291 2.67449 2.63321 2.73972 2.76013 2.53810 1.93110 2.62609 2.56726 1.91833 2.47899 2.58604 2.89779 2.89484 2.07288 2.07025 2.06183 2.06664 2.65107 2.62900 2.89326 2.07380 2.07033 2.62192 2.63923 2.03724 2.63545 2.04664 2.06846 2.06875 2.06630 2.64343 2.04747 2.04742 2.06291 2.05642 2.06290 2.01857 1.89381 2.15520 2.23384 2.10633 2.11383 2.04671 1.93159 2.27282 2.07877 2.06804 1.98321 1.88755 1.89352 1.91372 1.92100 1.86053 1.97122 1.88707 1.86740 1.92358 1.92658 1.88506 1.86199 2.31525 2.10593 1.96739 1.90620 1.90994 1.91337 1.91013 1.85331 1.86683 2.28309 2.13326 1.87055 2.15625 2.25639 2.07743 2.20141 2.00426 2.04610 2.10653 2.13055 2.04406 2.11467 2.12445 1.93670 1.94016 1.94516 1.87710 1.88085 1.88100 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13133 1.91889 2.23296 1.93203 1.83846 1.93201 1.92927 1.90241 1.92936 -0.00117 3.14045 1.05661 -3.14080 -1.05493 0.00378 3.13901 3.11933 -0.02863 -0.00289 3.13540 -3.11692 0.02137 -0.06820 3.05979 3.04206 -0.11313 -1.45539 0.67790 2.70442 1.48780 -2.66209 -0.63557 -0.10768 3.04864 -3.05827 0.09805 0.00148 -3.13751 -3.13579 0.00840 0.00087 -3.13716 3.13870 0.00066 -3.13491 0.00260 3.13812 -0.00344 -1.08385 3.08665 1.00579 3.07037 0.95768 -1.12318 1.05880 -1.05390 -3.13475 3.13332 -1.01853 1.00345 -1.03549 1.09586 3.11783 1.00586 3.13720 -1.12401 -0.00319 3.13608 -3.13934 -0.00007 -3.13433 0.01079 0.00018 -3.13789 -1.04559 1.04258 3.14136 3.11030 -1.08472 1.01406 1.08417 -3.11084 -1.01207 3.13894 -0.00226 0.00029 -3.14091 -0.00052 -3.14079 3.13749 -0.00278 -0.00063 3.14104 3.14057 -0.00094 0.00077 -3.14090 3.14103 -0.00064 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00061 0.00001 -0.00010 -0.00004 -0.00015 -0.00003 0.00004 0.00001 0.00009 -0.00009 -0.00017 0.00004 0.00006 0.00002 0.00002 0.00004 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00011 -0.00012 -0.00003 -0.00014 -0.00021 0.00004 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00011 0.00010 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00000 0.00000 2.29975 2.54746 2.71474 2.32294 2.67449 2.63319 2.73979 2.76011 2.53807 1.93110 2.62609 2.56728 1.91833 2.47900 2.58604 2.89778 2.89484 2.07288 2.07024 2.06184 2.06664 2.65108 2.62900 2.89326 2.07380 2.07033 2.62192 2.63924 2.03724 2.63545 2.04664 2.06846 2.06875 2.06630 2.64342 2.04747 2.04742 2.06291 2.05642 2.06290 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.88754 1.89352 1.91372 1.92100 1.86055 1.97123 1.88708 1.86740 1.92356 1.92658 1.88506 1.86198 2.31526 2.10593 1.96739 1.90620 1.90992 1.91338 1.91014 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20143 2.00425 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.93670 1.94016 1.94516 1.87710 1.88085 1.88100 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.93205 1.83847 1.93202 1.92927 1.90238 1.92935 -0.00117 3.14046 1.05651 -3.14089 -1.05502 0.00374 3.13913 3.11994 -0.02785 -0.00285 3.13538 -3.11757 0.02065 -0.06813 3.05996 3.04291 -0.11219 -1.45571 0.67756 2.70409 1.48852 -2.66139 -0.63486 -0.10718 3.04903 -3.05878 0.09744 0.00149 -3.13760 -3.13583 0.00825 0.00084 -3.13712 3.13871 0.00074 -3.13500 0.00243 3.13816 -0.00338 -1.08383 3.08667 1.00583 3.07040 0.95770 -1.12314 1.05881 -1.05388 -3.13473 3.13328 -1.01856 1.00341 -1.03553 1.09582 3.11778 1.00583 3.13718 -1.12404 -0.00317 3.13619 -3.13946 -0.00010 -3.13447 0.01058 0.00022 -3.13791 -1.04555 1.04262 3.14140 3.11034 -1.08468 1.01410 1.08419 -3.11082 -1.01204 3.13906 -0.00216 0.00028 -3.14093 -0.00055 -3.14082 3.13753 -0.00274 -0.00060 3.14106 3.14061 -0.00091 0.00076 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.003545 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.135473e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8633153448 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 -0.0362064004 0.000000 6.266608 0.000000 6.321985 2.256163 0.000000 2.301140 4.607379 4.149310 0.000000 2.283101 4.339618 5.040219 2.354057 0.000000 4.491999 4.158118 2.660193 2.214779 4.187187 0.000000 4.212870 2.224539 2.334998 2.383841 2.706661 2.413130 0.000000 3.445372 5.799826 6.922215 4.454222 2.496187 6.295453 4.699887 0.000000 2.821826 5.282308 6.341163 3.725036 1.460596 5.640943 4.022570 1.533444 0.000000 2.824557 5.723746 4.773659 1.415278 3.682052 2.244274 3.538886 5.606754 4.952894 0.000000 4.499695 5.041602 6.385878 4.849237 3.064843 6.276006 4.425472 1.531884 2.565390 6.088390 0.000000 4.173928 5.489003 4.035679 2.260783 4.592956 1.389668 3.541560 6.625511 5.985119 1.402888 6.856977 0.000000 3.614201 3.446690 2.756098 1.393437 2.877118 1.358537 1.311825 5.028091 4.328675 2.279623 5.031841 2.260472 0.000000 1.216985 5.054250 5.182524 1.449798 1.343104 3.629779 3.011187 3.237399 2.437090 2.523678 3.971132 3.656566 2.555486 0.000000 2.891349 7.081556 6.152851 2.570343 4.482776 3.566431 4.873414 6.115961 5.526586 1.391207 6.832889 2.427783 3.652151 3.163404 0.000000 5.248738 6.676608 4.949976 3.591069 5.942227 2.525184 4.864291 7.911645 7.304888 2.443175 8.168511 1.387462 3.618621 4.918606 2.852327 0.000000 5.525691 6.152052 7.424420 5.993843 4.471017 7.327589 5.662829 2.550042 3.928372 7.096584 1.531050 7.842977 6.194723 5.171975 7.737205 9.073779 0.000000 4.271465 8.026109 6.771655 3.761155 5.839958 4.112015 5.887097 7.478003 6.920623 2.379971 8.138061 2.745950 4.592098 4.538590 1.396621 2.430303 8.973572 0.000000 5.263634 7.860064 6.275532 4.157446 6.452749 3.721739 5.889734 8.267505 7.691711 2.771777 8.725891 2.373591 4.585787 5.254870 2.443153 1.394621 9.572461 1.398841 0.000000 5.573083 1.348072 1.229233 3.614819 4.006476 2.828767 1.368473 5.817054 5.223291 4.561692 5.275933 4.184192 2.303526 4.377135 5.946359 5.337396 6.405081 6.792327 6.545775 0.000000 7.682301 1.436598 2.635821 5.916334 5.775004 5.094307 3.549890 7.132201 6.676041 6.918899 6.235242 6.478575 4.653110 6.468869 8.302064 7.528067 7.206824 9.135439 8.806254 2.357557 0.000000 4.178541 6.698315 7.955513 5.459290 3.415852 7.362377 5.728107 1.096922 2.145355 6.574026 2.163314 7.654187 6.084957 4.155331 6.969862 8.925353 2.789954 8.335755 9.209235 6.820389 7.994031 0.000000 2.958268 6.280154 7.090429 4.204567 2.742820 6.117289 4.900225 1.095527 2.148772 5.162273 2.167584 6.254157 4.967233 3.016559 5.505011 7.452942 2.782636 6.821874 7.680142 6.089555 7.634843 1.757860 0.000000 2.546004 6.204450 7.095594 4.003164 2.077283 6.087678 4.766981 2.167501 1.091076 5.043751 3.501480 6.221513 4.855025 2.592393 5.370651 7.464116 4.713517 6.756669 7.674663 6.035334 7.611888 2.445104 2.484830 0.000000 3.799627 5.059179 6.424039 4.402861 2.064716 6.112482 4.204769 2.171574 1.093620 5.710508 2.805829 6.624687 4.766176 3.270493 6.394803 7.977458 4.235167 7.776661 8.468674 5.242065 6.377046 2.510410 3.062078 1.767523 0.000000 5.182889 4.822344 6.487562 5.406900 3.409545 6.724427 4.611135 2.158159 2.794413 6.739115 1.097407 7.443112 5.433379 4.546862 7.571126 8.796826 2.162686 8.897035 9.438915 5.313069 5.927268 2.505655 3.068158 3.774187 2.588613 0.000000 4.262289 4.194711 5.370582 4.128050 2.722758 5.319812 3.508489 2.159539 2.790370 5.366597 1.095571 5.986574 4.128650 3.531355 6.249216 7.292926 2.158949 7.498141 7.952182 4.311279 5.406543 3.065903 2.524011 3.798380 3.114367 1.753541 0.000000 3.156864 3.319159 4.173585 2.456606 1.021892 3.791522 1.864240 3.040426 2.172588 3.871309 3.120678 4.493610 2.433787 2.026281 4.911916 5.879852 4.561682 6.189438 6.596134 3.068715 4.753864 3.996951 3.418843 2.978273 2.390549 3.293107 2.539873 0.000000 2.304168 7.508929 6.860320 2.902733 4.302718 4.394715 5.286398 5.659452 5.106595 2.151488 6.575665 3.407691 4.196869 2.972339 1.078062 3.930363 7.448663 2.170642 3.427268 6.489031 8.813145 6.400772 4.992184 4.781327 6.036834 7.338339 6.151453 4.933359 0.000000 6.248870 6.824364 4.856193 4.414464 6.726853 2.858871 5.271003 8.735273 8.134839 3.425702 8.857616 2.157116 4.145796 5.811433 3.935319 1.083036 9.746126 3.420144 2.169399 5.478987 7.490726 9.777636 8.324638 8.371373 8.740968 9.439503 7.917497 6.533685 5.013331 0.000000 5.271371 6.596235 7.571045 5.827819 4.639261 7.177801 5.832062 2.813411 4.242657 6.768000 2.177487 7.540440 6.151883 5.064303 7.287100 8.684147 1.094582 8.454579 9.082968 6.646313 7.687475 3.153019 2.600116 4.910696 4.785095 3.078192 2.521193 4.838009 6.985028 9.382464 0.000000 6.049025 7.019162 8.410044 6.804530 5.080591 8.284113 6.564161 2.815149 4.249928 7.912106 2.180086 8.753674 7.104333 5.827439 8.459446 9.992909 1.094735 9.728574 10.421783 7.344801 8.068662 2.609229 3.136162 4.896383 4.463456 2.528106 3.076746 5.280339 8.060493 10.710523 1.766127 0.000000 6.367203 5.988697 7.340752 6.520099 5.122148 7.577871 5.848158 3.503127 4.740972 7.638231 2.182679 8.225799 6.506099 5.875502 8.395058 9.444239 1.093437 9.584187 10.056337 6.373892 6.872338 3.792705 3.789619 5.625225 4.918063 2.506043 2.501591 5.012552 8.215753 10.020324 1.767501 1.767724 0.000000 4.778915 9.064826 7.853868 4.682602 6.597021 5.193837 6.899417 8.062347 7.548776 3.362680 8.839389 3.829353 5.620445 5.263885 2.140160 3.404314 9.610702 1.083477 2.149120 7.850412 10.199509 8.840479 7.334095 7.261366 8.447621 9.637097 8.280079 7.051727 2.490503 4.308259 9.031733 10.301723 10.282698 0.000000 6.286057 8.802269 7.087806 5.239077 7.535532 4.644191 6.901467 9.322175 8.765400 3.855073 9.777001 3.360733 5.609654 6.329772 3.415998 2.145092 10.579565 2.152345 1.083449 7.469775 9.673092 10.254692 8.701950 8.721954 9.547755 10.505360 8.994690 7.672781 4.314127 2.495724 10.049233 11.433833 11.047954 2.467588 0.000000 8.039510 2.089028 2.631540 6.186659 6.270991 5.151055 3.914309 7.512420 7.221219 7.080914 6.511844 6.522806 4.883027 6.848610 8.462107 7.478042 7.311843 9.209094 8.787188 2.662338 1.091643 8.416966 7.910927 8.185215 7.040117 6.321942 5.605966 5.271933 9.035997 7.352686 7.696962 8.239949 6.878778 10.279470 9.603810 0.000000 8.187063 2.018649 3.694647 6.623353 6.120260 6.046550 4.242328 7.210790 6.818169 7.733709 6.217635 7.414917 5.454243 6.985631 9.097343 8.522774 7.139372 10.013554 9.768270 3.233530 1.088211 7.969150 7.834794 7.790496 6.376625 5.739619 5.524300 5.111600 9.523025 8.535908 7.750907 7.910600 6.730821 11.062171 10.666009 1.791496 0.000000 8.071286 2.089010 2.631067 6.188723 6.248904 5.151754 3.913212 7.861708 7.233991 7.085149 7.099335 6.525743 4.883189 6.858100 8.467053 7.480659 8.163238 9.213661 8.790825 2.661637 1.091638 8.732053 8.354761 8.090071 6.912899 6.788255 6.269585 5.243175 9.042225 7.354043 8.625597 9.016648 7.892740 10.284581 9.607311 1.777445 1.791545 0.000000 5.465335 3.912006 1.987535 3.169432 4.921330 1.015137 2.685937 6.995562 6.367212 3.241284 6.798580 2.187154 2.053713 4.535112 4.524537 2.964808 7.819831 4.921864 4.307345 2.575773 4.595566 8.071770 6.891986 6.901996 6.731984 7.162773 5.786123 4.362978 5.392293 2.924176 7.724224 8.814071 7.942842 6.002908 5.100365 4.551546 5.623351 4.551686 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317942 0.2313127 0.1487283 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= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046893 -989.399116047 1 9.853593636315e+02 -5.683190552745e+03 2.020604964122e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.87% of shell-pairs survive, threshold= 0.20 IRatSp=74. 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= 2.81D+02 8.95D+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= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.53D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 4.39D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.19D-06 2.29D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.61D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.35D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.82D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.219 29.014 233.131 -16.853 8.015 136.090 374.362 39.951 352.518 -36.506 16.365 204.031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26568.600S Wed Mar 16 00:22:39 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39253 -0.38827 -0.37537 -0.37485 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13426 0.13664 0.13896 0.14318 0.14349 0.14988 0.15070 0.15592 0.15775 0.16038 0.16375 0.16819 0.16847 0.17194 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21104 0.21232 0.21674 0.22193 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25075 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28391 0.28819 0.29137 0.29252 0.29836 0.30093 0.30476 0.30926 0.31287 0.31346 0.31904 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35139 0.35677 0.35830 0.36330 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42607 0.42712 0.43463 0.44037 0.44538 0.44924 0.45610 0.46430 0.46932 0.47851 0.48913 0.49713 0.50582 0.51496 0.51817 0.51878 0.52929 0.53162 0.53648 0.53725 0.54571 0.55540 0.56331 0.56839 0.57233 0.57298 0.57764 0.58667 0.59115 0.60083 0.60460 0.60952 0.61512 0.63187 0.63284 0.64149 0.64195 0.64811 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69076 0.69657 0.69964 0.70280 0.70839 0.71081 0.71777 0.72480 0.72791 0.73682 0.73988 0.74697 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81403 0.82486 0.83253 0.84217 0.85643 0.85862 0.86654 0.88394 0.88978 0.89948 0.90382 0.91925 0.91995 0.92776 0.93398 0.95102 0.95621 0.96814 0.97635 0.98531 0.99021 0.99833 0.99971 1.00719 1.01510 1.01590 1.02518 1.03455 1.05296 1.06062 1.06884 1.07484 1.07820 1.08425 1.09094 1.10634 1.11693 1.12401 1.12415 1.13874 1.14538 1.15402 1.16224 1.16750 1.17498 1.18371 1.20683 1.21799 1.23086 1.25512 1.25745 1.27992 1.28632 1.29429 1.30526 1.31475 1.33349 1.34890 1.36760 1.37088 1.37574 1.38704 1.40244 1.41700 1.42623 1.43414 1.45103 1.46562 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53694 1.54355 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60448 1.61314 1.62287 1.62638 1.63570 1.64919 1.65373 1.66186 1.67044 1.67906 1.68301 1.69305 1.70176 1.70562 1.71304 1.72424 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80602 1.81765 1.83217 1.84278 1.86127 1.86831 1.87097 1.87444 1.88567 1.89171 1.89393 1.89761 1.91487 1.91728 1.93525 1.94513 1.95112 1.97885 1.98544 2.00578 2.01302 2.02617 2.03890 2.05406 2.06855 2.08826 2.09983 2.10496 2.10797 2.12259 2.12690 2.14993 2.17227 2.18001 2.19350 2.19956 2.20336 2.21779 2.22727 2.23865 2.26919 2.27645 2.30939 2.31831 2.32657 2.33943 2.36064 2.38765 2.39393 2.40461 2.41847 2.42248 2.43219 2.44183 2.46083 2.46907 2.48272 2.49359 2.51474 2.52071 2.52840 2.53236 2.53711 2.54277 2.54466 2.56065 2.58068 2.59043 2.60670 2.61107 2.62180 2.63184 2.63883 2.65779 2.67046 2.67490 2.69190 2.70323 2.71291 2.71754 2.72177 2.72694 2.73411 2.74139 2.75938 2.76297 2.77429 2.78735 2.79281 2.80811 2.81103 2.81454 2.82076 2.82686 2.84505 2.85408 2.85813 2.86516 2.87384 2.88516 2.89166 2.90995 2.91684 2.92754 2.93437 2.95084 2.95732 2.98445 2.99879 3.00371 3.00643 3.03453 3.04290 3.04810 3.06278 3.07167 3.11616 3.14161 3.20248 3.21803 3.24777 3.26061 3.31235 3.32132 3.35803 3.36131 3.36871 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64373 3.67159 3.71361 3.75416 3.76981 3.78532 3.81160 3.82330 3.82431 3.84655 3.85963 3.87431 3.89360 3.89529 3.92340 3.94422 3.96479 3.97042 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21813 4.34871 4.46832 4.70387 4.78092 4.83627 4.89449 4.95113 4.98188 5.04536 5.08888 5.09312 5.17478 5.27522 5.33739 5.34758 5.44521 5.71353 5.83294 5.89757 23.61636 23.82337 23.85726 23.87473 23.88668 23.90729 23.91205 23.92899 23.94564 23.96223 23.97654 24.05756 24.09271 24.18106 35.52119 35.64039 35.69784 35.72886 49.92571 50.01187 50.06033 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 -0.335072 -0.082817 -0.320845 -0.194529 -0.237508 -0.289275 -0.587595 -0.043270 -0.268273 1.075741 -0.152081 0.381105 0.360733 -0.023581 -0.546659 -0.673843 -0.580958 -0.442813 -0.187467 0.108295 -0.083862 0.133522 0.160299 0.178499 0.152106 0.134059 0.155568 0.402692 0.170901 0.120637 0.135666 0.132240 0.137780 0.132366 0.131160 0.157070 0.156240 0.156522 0.377244 -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 -0.335072 -0.082817 -0.320845 -0.194529 0.165184 0.087969 -0.587595 0.250551 0.062332 1.075741 0.137546 0.381105 0.360733 -0.023581 -0.375757 -0.553206 -0.175271 -0.310447 -0.056307 0.108295 0.385970 -0.00000 1.25375855e-03 6.41098276e-01 1.41520494e-01 2.75219050e+02 2.90142992e+01 2.33131350e+02 -1.68528963e+01 8.01476588e+00 1.36089529e+02 -2.9490 -1.0455 -0.0007 -0.0005 -0.0004 2.1431 12.6774 26.5437 51.9275 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 12.6113 26.5357 51.9274 55.8527 74.2208 80.5219 92.5674 100.3020 125.4183 135.7628 158.7580 164.8003 218.8197 246.0511 250.1350 262.1161 271.5731 300.1988 308.5568 329.0326 350.3007 397.7985 414.6575 418.9947 432.3832 533.9038 556.5507 575.1377 634.2875 652.9523 666.7186 708.6926 735.8331 744.5983 748.1682 754.1104 759.9180 767.5377 783.3742 802.3889 806.6490 856.0047 866.5665 867.4338 894.0032 941.8249 952.0914 964.2588 985.9075 991.3759 998.7056 1039.1269 1047.2894 1070.9617 1106.4386 1131.8103 1139.0781 1154.0867 1173.7768 1175.0663 1188.1962 1209.0645 1215.6248 1238.5644 1267.1906 1272.3700 1293.9277 1302.5974 1330.3678 1337.6191 1353.4852 1358.0353 1396.7857 1399.2675 1406.5689 1414.9361 1416.4994 1474.8624 1484.1549 1487.1432 1488.7391 1497.4528 1498.9454 1499.1944 1501.3310 1509.9997 1511.1390 1605.6028 1638.3339 1645.9243 1664.5212 1686.4693 1777.4850 3003.2707 3011.8567 3016.0991 3033.7077 3040.7186 3043.7067 3061.2442 3079.1514 3083.6520 3101.3550 3111.2134 3147.7917 3172.6107 3185.5544 3196.3777 3252.3745 3370.2389 3536.6198 3.9489 4.2859 4.8717 6.4149 4.7656 1.8149 4.3905 4.1167 2.9507 2.6567 1.4904 3.6364 5.4919 2.6577 1.8036 2.4425 5.7349 4.2619 3.7993 4.3024 6.8549 5.1404 5.8475 3.8874 3.2978 2.7325 6.3915 4.0375 6.5540 6.4768 1.1247 3.2552 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.399116 3.525E-9 5.13E-6 0.3182292 0.3381715 -989.0609445 -989.0600004 -989.1319538 9.2639074,-4.0681587,-5.1957487,-1.1334934,-2.4049241,0.2366451 C01 [X(C14H18N4O3)] 0.0776678 0.6325266 0.1578432 -0.8847316 -0.0965764 0.0101338 -0.2617493 -1.1760149 -0.1215678 0.0419473 -0.1161827 -0.374618 -1.7576201 -0.9386194 0.0368004 -0.6199318 -1.0162941 -0.0430657 0.0873847 -0.0092882 -0.3077267 -0.8010277 0.2231638 0.1102622 -0.1471416 -1.3385712 -0.1612534 0.0343567 -0.2579371 -0.4154457 -1.1416295 0.2851228 0.1677057 0.1171542 -1.4951232 -0.2496766 0.1801298 -0.3400233 -0.1672623 -1.3539578 0.2971542 0.0634898 0.1809938 -0.7431995 -0.0065466 0.2747047 -0.0564185 -0.4548466 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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 16-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 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/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF9 gas 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 1687.8633153448 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 -0.0362064004 0.000000 6.266608 0.000000 6.321985 2.256163 0.000000 2.301140 4.607379 4.149310 0.000000 2.283101 4.339618 5.040219 2.354057 0.000000 4.491999 4.158118 2.660193 2.214779 4.187187 0.000000 4.212870 2.224539 2.334998 2.383841 2.706661 2.413130 0.000000 3.445372 5.799826 6.922215 4.454222 2.496187 6.295453 4.699887 0.000000 2.821826 5.282308 6.341163 3.725036 1.460596 5.640943 4.022570 1.533444 0.000000 2.824557 5.723746 4.773659 1.415278 3.682052 2.244274 3.538886 5.606754 4.952894 0.000000 4.499695 5.041602 6.385878 4.849237 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1.091638 8.732053 8.354761 8.090071 6.912899 6.788255 6.269585 5.243175 9.042225 7.354043 8.625597 9.016648 7.892740 10.284581 9.607311 1.777445 1.791545 0.000000 5.465335 3.912006 1.987535 3.169432 4.921330 1.015137 2.685937 6.995562 6.367212 3.241284 6.798580 2.187154 2.053713 4.535112 4.524537 2.964808 7.819831 4.921864 4.307345 2.575773 4.595566 8.071770 6.891986 6.901996 6.731984 7.162773 5.786123 4.362978 5.392293 2.924176 7.724224 8.814071 7.942842 6.002908 5.100365 4.551546 5.623351 4.551686 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317942 0.2313127 0.1487283 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= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046934 -989.399116047 1 9.853593613951e+02 -5.683190548776e+03 2.020604962390e+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. 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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 -0.335071 -0.082816 -0.320845 -0.194529 -0.237509 -0.289275 -0.587595 -0.043270 -0.268273 1.075741 -0.152081 0.381105 0.360732 -0.023581 -0.546658 -0.673844 -0.580958 -0.442812 -0.187467 0.108295 -0.083862 0.133522 0.160299 0.178499 0.152106 0.134059 0.155568 0.402692 0.170901 0.120637 0.135666 0.132240 0.137780 0.132365 0.131160 0.157070 0.156240 0.156522 0.377244 -0.00000 0.0032 1.6295 0.3597 1.6687 -107.9599 -125.7237 -126.7850 0.7537 -4.1789 -0.1785 12.1963 -5.5675 -6.6288 0.7537 -4.1789 -0.1785 -25.5965 64.9964 -10.3133 33.2343 12.2105 6.1553 16.2671 11.5575 -4.1222 2.8006 -5401.7863 -3557.5076 -600.0596 66.1391 -138.5385 219.0679 -28.8809 -3.1118 18.4862 -1379.3221 -1105.6675 -706.9761 41.7967 -26.2347 -4.0575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.188e-09 Dipole=0.0776649,0.6325199,0.157844 Quadrupole=9.2639164,-4.0681514,-5.195765,-1.1334594,-2.4049186,0.2366474 PG=C01 [X(C14H18N4O3)] 0 -0.477327407 -2.5935534844 -0.8049736304 0 2.529214611 2.8690230316 -0.179405789 0 0.4381972158 3.5619399213 0.3082239012 0 -0.7620579733 -0.3483844955 -0.388574473 0 1.3353211573 -1.2202252254 -1.0070233975 0 -1.4400490819 1.6826475889 0.1775358601 0 0.907061178 1.3497003299 -0.2734785326 0 2.8535765365 -2.9185077949 0.0136062087 0 2.2900066007 -2.2942281201 -1.2686238967 0 -2.1592971755 -0.4141294607 -0.1731403359 0 3.6416123448 -1.9324921585 0.8816168931 0 -2.5733991389 0.878484147 0.1814919644 0 -0.3407873306 0.960495031 -0.162674418 0 0.0466925998 -1.4966316809 -0.7482496531 0 -3.0784111175 -1.4549330431 -0.2592550691 0 -3.8986547828 1.1805585938 0.4598773218 0 4.1847085998 -2.5741888453 2.1612201968 0 -4.4131757532 -1.1536310295 0.0203339537 0 -4.8200486275 0.1371995577 0.3738409525 0 1.2069872092 2.6605383458 -0.0195741214 0 2.9800774676 4.2124405159 0.0567396609 0 3.4999596704 -3.757948997 -0.2705845158 0 2.0227209301 -3.3435323356 0.587376664 0 1.7889912943 -3.0547240793 -1.8695198993 0 3.0965889594 -1.8654704082 -1.8699520031 0 4.4720967068 -1.5189999815 0.2954242454 0 3.000087132 -1.0837815385 1.1431743661 0 1.6502133014 -0.2616534823 -0.8450161706 0 -2.7602782959 -2.449198374 -0.5284107546 0 -4.1994067612 2.184936509 0.7314284874 0 3.370468993 -2.9663982828 2.7787120059 0 4.8556659186 -3.4080578232 1.9311675006 0 4.7431491916 -1.8530254044 2.7642718873 0 -5.1497376918 -1.9460497009 -0.0385850523 0 -5.8648672939 0.3320466441 0.5841960019 0 2.764818937 4.5169190077 1.0827222837 0 4.0539993819 4.1904473884 -0.1176475678 0 2.4946598247 4.9085981989 -0.62985226 0 -1.3367114568 2.6708623045 0.3855173801 Gaussian 16 16-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 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/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF9 gas 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 1687.8633153448 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 -0.0362064004 0.000000 6.266608 0.000000 6.321985 2.256163 0.000000 2.301140 4.607379 4.149310 0.000000 2.283101 4.339618 5.040219 2.354057 0.000000 4.491999 4.158118 2.660193 2.214779 4.187187 0.000000 4.212870 2.224539 2.334998 2.383841 2.706661 2.413130 0.000000 3.445372 5.799826 6.922215 4.454222 2.496187 6.295453 4.699887 0.000000 2.821826 5.282308 6.341163 3.725036 1.460596 5.640943 4.022570 1.533444 0.000000 2.824557 5.723746 4.773659 1.415278 3.682052 2.244274 3.538886 5.606754 4.952894 0.000000 4.499695 5.041602 6.385878 4.849237 3.064843 6.276006 4.425472 1.531884 2.565390 6.088390 0.000000 4.173928 5.489003 4.035679 2.260783 4.592956 1.389668 3.541560 6.625511 5.985119 1.402888 6.856977 0.000000 3.614201 3.446690 2.756098 1.393437 2.877118 1.358537 1.311825 5.028091 4.328675 2.279623 5.031841 2.260472 0.000000 1.216985 5.054250 5.182524 1.449798 1.343104 3.629779 3.011187 3.237399 2.437090 2.523678 3.971132 3.656566 2.555486 0.000000 2.891349 7.081556 6.152851 2.570343 4.482776 3.566431 4.873414 6.115961 5.526586 1.391207 6.832889 2.427783 3.652151 3.163404 0.000000 5.248738 6.676608 4.949976 3.591069 5.942227 2.525184 4.864291 7.911645 7.304888 2.443175 8.168511 1.387462 3.618621 4.918606 2.852327 0.000000 5.525691 6.152052 7.424420 5.993843 4.471017 7.327589 5.662829 2.550042 3.928372 7.096584 1.531050 7.842977 6.194723 5.171975 7.737205 9.073779 0.000000 4.271465 8.026109 6.771655 3.761155 5.839958 4.112015 5.887097 7.478003 6.920623 2.379971 8.138061 2.745950 4.592098 4.538590 1.396621 2.430303 8.973572 0.000000 5.263634 7.860064 6.275532 4.157446 6.452749 3.721739 5.889734 8.267505 7.691711 2.771777 8.725891 2.373591 4.585787 5.254870 2.443153 1.394621 9.572461 1.398841 0.000000 5.573083 1.348072 1.229233 3.614819 4.006476 2.828767 1.368473 5.817054 5.223291 4.561692 5.275933 4.184192 2.303526 4.377135 5.946359 5.337396 6.405081 6.792327 6.545775 0.000000 7.682301 1.436598 2.635821 5.916334 5.775004 5.094307 3.549890 7.132201 6.676041 6.918899 6.235242 6.478575 4.653110 6.468869 8.302064 7.528067 7.206824 9.135439 8.806254 2.357557 0.000000 4.178541 6.698315 7.955513 5.459290 3.415852 7.362377 5.728107 1.096922 2.145355 6.574026 2.163314 7.654187 6.084957 4.155331 6.969862 8.925353 2.789954 8.335755 9.209235 6.820389 7.994031 0.000000 2.958268 6.280154 7.090429 4.204567 2.742820 6.117289 4.900225 1.095527 2.148772 5.162273 2.167584 6.254157 4.967233 3.016559 5.505011 7.452942 2.782636 6.821874 7.680142 6.089555 7.634843 1.757860 0.000000 2.546004 6.204450 7.095594 4.003164 2.077283 6.087678 4.766981 2.167501 1.091076 5.043751 3.501480 6.221513 4.855025 2.592393 5.370651 7.464116 4.713517 6.756669 7.674663 6.035334 7.611888 2.445104 2.484830 0.000000 3.799627 5.059179 6.424039 4.402861 2.064716 6.112482 4.204769 2.171574 1.093620 5.710508 2.805829 6.624687 4.766176 3.270493 6.394803 7.977458 4.235167 7.776661 8.468674 5.242065 6.377046 2.510410 3.062078 1.767523 0.000000 5.182889 4.822344 6.487562 5.406900 3.409545 6.724427 4.611135 2.158159 2.794413 6.739115 1.097407 7.443112 5.433379 4.546862 7.571126 8.796826 2.162686 8.897035 9.438915 5.313069 5.927268 2.505655 3.068158 3.774187 2.588613 0.000000 4.262289 4.194711 5.370582 4.128050 2.722758 5.319812 3.508489 2.159539 2.790370 5.366597 1.095571 5.986574 4.128650 3.531355 6.249216 7.292926 2.158949 7.498141 7.952182 4.311279 5.406543 3.065903 2.524011 3.798380 3.114367 1.753541 0.000000 3.156864 3.319159 4.173585 2.456606 1.021892 3.791522 1.864240 3.040426 2.172588 3.871309 3.120678 4.493610 2.433787 2.026281 4.911916 5.879852 4.561682 6.189438 6.596134 3.068715 4.753864 3.996951 3.418843 2.978273 2.390549 3.293107 2.539873 0.000000 2.304168 7.508929 6.860320 2.902733 4.302718 4.394715 5.286398 5.659452 5.106595 2.151488 6.575665 3.407691 4.196869 2.972339 1.078062 3.930363 7.448663 2.170642 3.427268 6.489031 8.813145 6.400772 4.992184 4.781327 6.036834 7.338339 6.151453 4.933359 0.000000 6.248870 6.824364 4.856193 4.414464 6.726853 2.858871 5.271003 8.735273 8.134839 3.425702 8.857616 2.157116 4.145796 5.811433 3.935319 1.083036 9.746126 3.420144 2.169399 5.478987 7.490726 9.777636 8.324638 8.371373 8.740968 9.439503 7.917497 6.533685 5.013331 0.000000 5.271371 6.596235 7.571045 5.827819 4.639261 7.177801 5.832062 2.813411 4.242657 6.768000 2.177487 7.540440 6.151883 5.064303 7.287100 8.684147 1.094582 8.454579 9.082968 6.646313 7.687475 3.153019 2.600116 4.910696 4.785095 3.078192 2.521193 4.838009 6.985028 9.382464 0.000000 6.049025 7.019162 8.410044 6.804530 5.080591 8.284113 6.564161 2.815149 4.249928 7.912106 2.180086 8.753674 7.104333 5.827439 8.459446 9.992909 1.094735 9.728574 10.421783 7.344801 8.068662 2.609229 3.136162 4.896383 4.463456 2.528106 3.076746 5.280339 8.060493 10.710523 1.766127 0.000000 6.367203 5.988697 7.340752 6.520099 5.122148 7.577871 5.848158 3.503127 4.740972 7.638231 2.182679 8.225799 6.506099 5.875502 8.395058 9.444239 1.093437 9.584187 10.056337 6.373892 6.872338 3.792705 3.789619 5.625225 4.918063 2.506043 2.501591 5.012552 8.215753 10.020324 1.767501 1.767724 0.000000 4.778915 9.064826 7.853868 4.682602 6.597021 5.193837 6.899417 8.062347 7.548776 3.362680 8.839389 3.829353 5.620445 5.263885 2.140160 3.404314 9.610702 1.083477 2.149120 7.850412 10.199509 8.840479 7.334095 7.261366 8.447621 9.637097 8.280079 7.051727 2.490503 4.308259 9.031733 10.301723 10.282698 0.000000 6.286057 8.802269 7.087806 5.239077 7.535532 4.644191 6.901467 9.322175 8.765400 3.855073 9.777001 3.360733 5.609654 6.329772 3.415998 2.145092 10.579565 2.152345 1.083449 7.469775 9.673092 10.254692 8.701950 8.721954 9.547755 10.505360 8.994690 7.672781 4.314127 2.495724 10.049233 11.433833 11.047954 2.467588 0.000000 8.039510 2.089028 2.631540 6.186659 6.270991 5.151055 3.914309 7.512420 7.221219 7.080914 6.511844 6.522806 4.883027 6.848610 8.462107 7.478042 7.311843 9.209094 8.787188 2.662338 1.091643 8.416966 7.910927 8.185215 7.040117 6.321942 5.605966 5.271933 9.035997 7.352686 7.696962 8.239949 6.878778 10.279470 9.603810 0.000000 8.187063 2.018649 3.694647 6.623353 6.120260 6.046550 4.242328 7.210790 6.818169 7.733709 6.217635 7.414917 5.454243 6.985631 9.097343 8.522774 7.139372 10.013554 9.768270 3.233530 1.088211 7.969150 7.834794 7.790496 6.376625 5.739619 5.524300 5.111600 9.523025 8.535908 7.750907 7.910600 6.730821 11.062171 10.666009 1.791496 0.000000 8.071286 2.089010 2.631067 6.188723 6.248904 5.151754 3.913212 7.861708 7.233991 7.085149 7.099335 6.525743 4.883189 6.858100 8.467053 7.480659 8.163238 9.213661 8.790825 2.661637 1.091638 8.732053 8.354761 8.090071 6.912899 6.788255 6.269585 5.243175 9.042225 7.354043 8.625597 9.016648 7.892740 10.284581 9.607311 1.777445 1.791545 0.000000 5.465335 3.912006 1.987535 3.169432 4.921330 1.015137 2.685937 6.995562 6.367212 3.241284 6.798580 2.187154 2.053713 4.535112 4.524537 2.964808 7.819831 4.921864 4.307345 2.575773 4.595566 8.071770 6.891986 6.901996 6.731984 7.162773 5.786123 4.362978 5.392293 2.924176 7.724224 8.814071 7.942842 6.002908 5.100365 4.551546 5.623351 4.551686 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317942 0.2313127 0.1487283 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= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116046936 -989.399116047 1 9.853593613951e+02 -5.683190548776e+03 2.020604962390e+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 4.5701 271.30 0.3697 0.000 76 79 0.13915 77 78 0.67559 -989.231169489 2 Singlet-A 4.9431 250.83 0.0282 0.000 76 78 -0.41707 77 78 0.11364 77 79 0.53549 3 Singlet-A 5.1014 243.04 0.0141 0.000 74 78 0.59941 74 80 0.13659 75 78 -0.19849 76 78 -0.18664 77 79 -0.13824 4 Singlet-A 5.1836 239.19 0.0934 0.000 74 78 0.28385 75 78 0.12128 76 78 0.46517 76 80 0.14853 77 79 0.28765 77 80 0.25672 5 Singlet-A 5.4476 227.59 0.0390 0.000 74 78 0.13172 75 78 0.60414 77 80 -0.29448 6 Singlet-A 5.5293 224.23 0.0002 0.000 77 81 0.68333 77 84 -0.11079 7 Singlet-A 5.5991 221.44 0.2669 0.000 75 78 0.18404 76 78 -0.16253 76 79 -0.41032 77 79 -0.24977 77 80 0.41811 8 Singlet-A 5.7004 217.50 0.0003 0.000 73 78 0.61934 73 79 0.25397 75 79 -0.11218 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66582 77 83 0.10903 77 84 -0.17309 10 Singlet-A 5.9912 206.94 0.1716 0.000 72 78 -0.10157 73 78 0.16484 75 78 0.13276 75 79 0.34763 76 78 -0.11518 76 79 0.45850 77 80 0.26450 PT11845.800S Wed Mar 16 00:47:45 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16642 -10.15867 -1.11781 -1.08518 -1.05254 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39253 -0.38827 -0.37537 -0.37485 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07787 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13426 0.13664 0.13896 0.14318 0.14349 0.14988 0.15070 0.15592 0.15775 0.16038 0.16375 0.16819 0.16847 0.17194 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21104 0.21232 0.21674 0.22193 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25075 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28391 0.28819 0.29137 0.29252 0.29836 0.30093 0.30476 0.30926 0.31287 0.31346 0.31904 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35139 0.35677 0.35830 0.36330 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42607 0.42712 0.43463 0.44037 0.44538 0.44924 0.45610 0.46430 0.46932 0.47851 0.48913 0.49713 0.50582 0.51496 0.51817 0.51878 0.52929 0.53162 0.53648 0.53725 0.54571 0.55540 0.56331 0.56839 0.57233 0.57298 0.57764 0.58667 0.59115 0.60083 0.60460 0.60952 0.61512 0.63187 0.63284 0.64149 0.64195 0.64811 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69076 0.69657 0.69964 0.70280 0.70839 0.71081 0.71777 0.72480 0.72791 0.73682 0.73988 0.74697 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81403 0.82486 0.83253 0.84217 0.85643 0.85862 0.86654 0.88394 0.88978 0.89948 0.90382 0.91925 0.91995 0.92776 0.93398 0.95102 0.95621 0.96814 0.97635 0.98531 0.99021 0.99833 0.99971 1.00719 1.01510 1.01590 1.02518 1.03455 1.05296 1.06062 1.06884 1.07484 1.07820 1.08425 1.09094 1.10634 1.11693 1.12401 1.12415 1.13874 1.14538 1.15402 1.16224 1.16750 1.17498 1.18371 1.20683 1.21799 1.23086 1.25512 1.25745 1.27992 1.28632 1.29429 1.30526 1.31475 1.33349 1.34890 1.36760 1.37088 1.37574 1.38704 1.40244 1.41700 1.42623 1.43414 1.45103 1.46562 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53694 1.54355 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60448 1.61314 1.62287 1.62638 1.63570 1.64919 1.65373 1.66186 1.67044 1.67906 1.68301 1.69305 1.70176 1.70562 1.71304 1.72424 1.73266 1.73757 1.73969 1.74807 1.75963 1.76716 1.78351 1.79750 1.80602 1.81765 1.83217 1.84278 1.86127 1.86831 1.87097 1.87444 1.88567 1.89171 1.89393 1.89761 1.91487 1.91728 1.93525 1.94513 1.95112 1.97885 1.98544 2.00578 2.01302 2.02617 2.03890 2.05406 2.06855 2.08826 2.09983 2.10496 2.10797 2.12259 2.12690 2.14993 2.17227 2.18001 2.19350 2.19956 2.20336 2.21779 2.22727 2.23865 2.26919 2.27645 2.30939 2.31831 2.32657 2.33943 2.36064 2.38765 2.39393 2.40461 2.41847 2.42248 2.43219 2.44183 2.46083 2.46907 2.48272 2.49359 2.51474 2.52071 2.52840 2.53236 2.53711 2.54277 2.54466 2.56065 2.58068 2.59043 2.60670 2.61107 2.62180 2.63184 2.63883 2.65779 2.67046 2.67490 2.69190 2.70323 2.71291 2.71754 2.72177 2.72694 2.73411 2.74139 2.75938 2.76297 2.77429 2.78735 2.79281 2.80811 2.81103 2.81454 2.82076 2.82686 2.84505 2.85408 2.85813 2.86516 2.87384 2.88516 2.89166 2.90995 2.91684 2.92754 2.93437 2.95084 2.95732 2.98445 2.99879 3.00371 3.00643 3.03453 3.04290 3.04810 3.06278 3.07167 3.11616 3.14161 3.20248 3.21803 3.24777 3.26061 3.31235 3.32132 3.35803 3.36131 3.36872 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64373 3.67159 3.71361 3.75416 3.76981 3.78532 3.81160 3.82330 3.82431 3.84655 3.85963 3.87431 3.89360 3.89529 3.92340 3.94422 3.96479 3.97042 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21813 4.34871 4.46832 4.70387 4.78092 4.83627 4.89449 4.95113 4.98188 5.04536 5.08888 5.09312 5.17478 5.27522 5.33739 5.34758 5.44521 5.71353 5.83294 5.89757 23.61636 23.82337 23.85726 23.87473 23.88668 23.90729 23.91205 23.92899 23.94564 23.96223 23.97654 24.05756 24.09271 24.18106 35.52119 35.64039 35.69784 35.72886 49.92571 50.01187 50.06033 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 -0.335071 -0.082816 -0.320845 -0.194529 -0.237509 -0.289275 -0.587595 -0.043270 -0.268273 1.075741 -0.152081 0.381105 0.360732 -0.023581 -0.546658 -0.673844 -0.580958 -0.442812 -0.187467 0.108295 -0.083862 0.133522 0.160299 0.178499 0.152106 0.134059 0.155568 0.402692 0.170901 0.120637 0.135666 0.132240 0.137780 0.132365 0.131160 0.157070 0.156240 0.156522 0.377244 -0.00000 0.0032 1.6295 0.3597 1.6687 -107.9599 -125.7237 -126.7850 0.7537 -4.1789 -0.1785 12.1963 -5.5675 -6.6288 0.7537 -4.1789 -0.1785 -25.5965 64.9964 -10.3133 33.2343 12.2105 6.1553 16.2671 11.5575 -4.1222 2.8006 -5401.7863 -3557.5076 -600.0596 66.1391 -138.5385 219.0679 -28.8809 -3.1118 18.4862 -1379.3221 -1105.6675 -706.9761 41.7967 -26.2347 -4.0575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.018e-09 PG=C01 [X(C14H18N4O3)] 0 -0.477327407 -2.5935534844 -0.8049736304 0 2.529214611 2.8690230316 -0.179405789 0 0.4381972158 3.5619399213 0.3082239012 0 -0.7620579733 -0.3483844955 -0.388574473 0 1.3353211573 -1.2202252254 -1.0070233975 0 -1.4400490819 1.6826475889 0.1775358601 0 0.907061178 1.3497003299 -0.2734785326 0 2.8535765365 -2.9185077949 0.0136062087 0 2.2900066007 -2.2942281201 -1.2686238967 0 -2.1592971755 -0.4141294607 -0.1731403359 0 3.6416123448 -1.9324921585 0.8816168931 0 -2.5733991389 0.878484147 0.1814919644 0 -0.3407873306 0.960495031 -0.162674418 0 0.0466925998 -1.4966316809 -0.7482496531 0 -3.0784111175 -1.4549330431 -0.2592550691 0 -3.8986547828 1.1805585938 0.4598773218 0 4.1847085998 -2.5741888453 2.1612201968 0 -4.4131757532 -1.1536310295 0.0203339537 0 -4.8200486275 0.1371995577 0.3738409525 0 1.2069872092 2.6605383458 -0.0195741214 0 2.9800774676 4.2124405159 0.0567396609 0 3.4999596704 -3.757948997 -0.2705845158 0 2.0227209301 -3.3435323356 0.587376664 0 1.7889912943 -3.0547240793 -1.8695198993 0 3.0965889594 -1.8654704082 -1.8699520031 0 4.4720967068 -1.5189999815 0.2954242454 0 3.000087132 -1.0837815385 1.1431743661 0 1.6502133014 -0.2616534823 -0.8450161706 0 -2.7602782959 -2.449198374 -0.5284107546 0 -4.1994067612 2.184936509 0.7314284874 0 3.370468993 -2.9663982828 2.7787120059 0 4.8556659186 -3.4080578232 1.9311675006 0 4.7431491916 -1.8530254044 2.7642718873 0 -5.1497376918 -1.9460497009 -0.0385850523 0 -5.8648672939 0.3320466441 0.5841960019 0 2.764818937 4.5169190077 1.0827222837 0 4.0539993819 4.1904473884 -0.1176475678 0 2.4946598247 4.9085981989 -0.62985226 0 -1.3367114568 2.6708623045 0.3855173801 Gaussian 16 16-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 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/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF9 gas 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 1687.8633153448 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 -0.0362064004 0.000000 6.266608 0.000000 6.321985 2.256163 0.000000 2.301140 4.607379 4.149310 0.000000 2.283101 4.339618 5.040219 2.354057 0.000000 4.491999 4.158118 2.660193 2.214779 4.187187 0.000000 4.212870 2.224539 2.334998 2.383841 2.706661 2.413130 0.000000 3.445372 5.799826 6.922215 4.454222 2.496187 6.295453 4.699887 0.000000 2.821826 5.282308 6.341163 3.725036 1.460596 5.640943 4.022570 1.533444 0.000000 2.824557 5.723746 4.773659 1.415278 3.682052 2.244274 3.538886 5.606754 4.952894 0.000000 4.499695 5.041602 6.385878 4.849237 3.064843 6.276006 4.425472 1.531884 2.565390 6.088390 0.000000 4.173928 5.489003 4.035679 2.260783 4.592956 1.389668 3.541560 6.625511 5.985119 1.402888 6.856977 0.000000 3.614201 3.446690 2.756098 1.393437 2.877118 1.358537 1.311825 5.028091 4.328675 2.279623 5.031841 2.260472 0.000000 1.216985 5.054250 5.182524 1.449798 1.343104 3.629779 3.011187 3.237399 2.437090 2.523678 3.971132 3.656566 2.555486 0.000000 2.891349 7.081556 6.152851 2.570343 4.482776 3.566431 4.873414 6.115961 5.526586 1.391207 6.832889 2.427783 3.652151 3.163404 0.000000 5.248738 6.676608 4.949976 3.591069 5.942227 2.525184 4.864291 7.911645 7.304888 2.443175 8.168511 1.387462 3.618621 4.918606 2.852327 0.000000 5.525691 6.152052 7.424420 5.993843 4.471017 7.327589 5.662829 2.550042 3.928372 7.096584 1.531050 7.842977 6.194723 5.171975 7.737205 9.073779 0.000000 4.271465 8.026109 6.771655 3.761155 5.839958 4.112015 5.887097 7.478003 6.920623 2.379971 8.138061 2.745950 4.592098 4.538590 1.396621 2.430303 8.973572 0.000000 5.263634 7.860064 6.275532 4.157446 6.452749 3.721739 5.889734 8.267505 7.691711 2.771777 8.725891 2.373591 4.585787 5.254870 2.443153 1.394621 9.572461 1.398841 0.000000 5.573083 1.348072 1.229233 3.614819 4.006476 2.828767 1.368473 5.817054 5.223291 4.561692 5.275933 4.184192 2.303526 4.377135 5.946359 5.337396 6.405081 6.792327 6.545775 0.000000 7.682301 1.436598 2.635821 5.916334 5.775004 5.094307 3.549890 7.132201 6.676041 6.918899 6.235242 6.478575 4.653110 6.468869 8.302064 7.528067 7.206824 9.135439 8.806254 2.357557 0.000000 4.178541 6.698315 7.955513 5.459290 3.415852 7.362377 5.728107 1.096922 2.145355 6.574026 2.163314 7.654187 6.084957 4.155331 6.969862 8.925353 2.789954 8.335755 9.209235 6.820389 7.994031 0.000000 2.958268 6.280154 7.090429 4.204567 2.742820 6.117289 4.900225 1.095527 2.148772 5.162273 2.167584 6.254157 4.967233 3.016559 5.505011 7.452942 2.782636 6.821874 7.680142 6.089555 7.634843 1.757860 0.000000 2.546004 6.204450 7.095594 4.003164 2.077283 6.087678 4.766981 2.167501 1.091076 5.043751 3.501480 6.221513 4.855025 2.592393 5.370651 7.464116 4.713517 6.756669 7.674663 6.035334 7.611888 2.445104 2.484830 0.000000 3.799627 5.059179 6.424039 4.402861 2.064716 6.112482 4.204769 2.171574 1.093620 5.710508 2.805829 6.624687 4.766176 3.270493 6.394803 7.977458 4.235167 7.776661 8.468674 5.242065 6.377046 2.510410 3.062078 1.767523 0.000000 5.182889 4.822344 6.487562 5.406900 3.409545 6.724427 4.611135 2.158159 2.794413 6.739115 1.097407 7.443112 5.433379 4.546862 7.571126 8.796826 2.162686 8.897035 9.438915 5.313069 5.927268 2.505655 3.068158 3.774187 2.588613 0.000000 4.262289 4.194711 5.370582 4.128050 2.722758 5.319812 3.508489 2.159539 2.790370 5.366597 1.095571 5.986574 4.128650 3.531355 6.249216 7.292926 2.158949 7.498141 7.952182 4.311279 5.406543 3.065903 2.524011 3.798380 3.114367 1.753541 0.000000 3.156864 3.319159 4.173585 2.456606 1.021892 3.791522 1.864240 3.040426 2.172588 3.871309 3.120678 4.493610 2.433787 2.026281 4.911916 5.879852 4.561682 6.189438 6.596134 3.068715 4.753864 3.996951 3.418843 2.978273 2.390549 3.293107 2.539873 0.000000 2.304168 7.508929 6.860320 2.902733 4.302718 4.394715 5.286398 5.659452 5.106595 2.151488 6.575665 3.407691 4.196869 2.972339 1.078062 3.930363 7.448663 2.170642 3.427268 6.489031 8.813145 6.400772 4.992184 4.781327 6.036834 7.338339 6.151453 4.933359 0.000000 6.248870 6.824364 4.856193 4.414464 6.726853 2.858871 5.271003 8.735273 8.134839 3.425702 8.857616 2.157116 4.145796 5.811433 3.935319 1.083036 9.746126 3.420144 2.169399 5.478987 7.490726 9.777636 8.324638 8.371373 8.740968 9.439503 7.917497 6.533685 5.013331 0.000000 5.271371 6.596235 7.571045 5.827819 4.639261 7.177801 5.832062 2.813411 4.242657 6.768000 2.177487 7.540440 6.151883 5.064303 7.287100 8.684147 1.094582 8.454579 9.082968 6.646313 7.687475 3.153019 2.600116 4.910696 4.785095 3.078192 2.521193 4.838009 6.985028 9.382464 0.000000 6.049025 7.019162 8.410044 6.804530 5.080591 8.284113 6.564161 2.815149 4.249928 7.912106 2.180086 8.753674 7.104333 5.827439 8.459446 9.992909 1.094735 9.728574 10.421783 7.344801 8.068662 2.609229 3.136162 4.896383 4.463456 2.528106 3.076746 5.280339 8.060493 10.710523 1.766127 0.000000 6.367203 5.988697 7.340752 6.520099 5.122148 7.577871 5.848158 3.503127 4.740972 7.638231 2.182679 8.225799 6.506099 5.875502 8.395058 9.444239 1.093437 9.584187 10.056337 6.373892 6.872338 3.792705 3.789619 5.625225 4.918063 2.506043 2.501591 5.012552 8.215753 10.020324 1.767501 1.767724 0.000000 4.778915 9.064826 7.853868 4.682602 6.597021 5.193837 6.899417 8.062347 7.548776 3.362680 8.839389 3.829353 5.620445 5.263885 2.140160 3.404314 9.610702 1.083477 2.149120 7.850412 10.199509 8.840479 7.334095 7.261366 8.447621 9.637097 8.280079 7.051727 2.490503 4.308259 9.031733 10.301723 10.282698 0.000000 6.286057 8.802269 7.087806 5.239077 7.535532 4.644191 6.901467 9.322175 8.765400 3.855073 9.777001 3.360733 5.609654 6.329772 3.415998 2.145092 10.579565 2.152345 1.083449 7.469775 9.673092 10.254692 8.701950 8.721954 9.547755 10.505360 8.994690 7.672781 4.314127 2.495724 10.049233 11.433833 11.047954 2.467588 0.000000 8.039510 2.089028 2.631540 6.186659 6.270991 5.151055 3.914309 7.512420 7.221219 7.080914 6.511844 6.522806 4.883027 6.848610 8.462107 7.478042 7.311843 9.209094 8.787188 2.662338 1.091643 8.416966 7.910927 8.185215 7.040117 6.321942 5.605966 5.271933 9.035997 7.352686 7.696962 8.239949 6.878778 10.279470 9.603810 0.000000 8.187063 2.018649 3.694647 6.623353 6.120260 6.046550 4.242328 7.210790 6.818169 7.733709 6.217635 7.414917 5.454243 6.985631 9.097343 8.522774 7.139372 10.013554 9.768270 3.233530 1.088211 7.969150 7.834794 7.790496 6.376625 5.739619 5.524300 5.111600 9.523025 8.535908 7.750907 7.910600 6.730821 11.062171 10.666009 1.791496 0.000000 8.071286 2.089010 2.631067 6.188723 6.248904 5.151754 3.913212 7.861708 7.233991 7.085149 7.099335 6.525743 4.883189 6.858100 8.467053 7.480659 8.163238 9.213661 8.790825 2.661637 1.091638 8.732053 8.354761 8.090071 6.912899 6.788255 6.269585 5.243175 9.042225 7.354043 8.625597 9.016648 7.892740 10.284581 9.607311 1.777445 1.791545 0.000000 5.465335 3.912006 1.987535 3.169432 4.921330 1.015137 2.685937 6.995562 6.367212 3.241284 6.798580 2.187154 2.053713 4.535112 4.524537 2.964808 7.819831 4.921864 4.307345 2.575773 4.595566 8.071770 6.891986 6.901996 6.731984 7.162773 5.786123 4.362978 5.392293 2.924176 7.724224 8.814071 7.942842 6.002908 5.100365 4.551546 5.623351 4.551686 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317942 0.2313127 0.1487283 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404300960587 -989.468703459767 -0.064402499180 -989.468639185519 0.000064274248 -989.469014717742 -0.000375532223 -989.469067731690 -0.000053013948 -989.469075043990 -0.000007312300 -989.469075554846 -0.000000510856 -989.469075602179 -0.000000047332 -989.469075609780 -0.000000007602 -989.469075610491 -0.000000000711 -989.469075610638 -0.000000000146 -989.469075611 11 9.850553758246e+02 -5.683280080465e+03 2.020928520086e+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. PT9928.700S Wed Mar 16 01:08:27 2022 -19.16862 -19.10947 -19.10057 -14.39628 -14.38201 -14.33716 -14.31258 -10.32264 -10.31627 -10.31619 -10.23578 -10.23408 -10.22419 -10.20738 -10.19446 -10.18778 -10.18731 -10.18385 -10.16724 -10.16591 -10.15787 -1.11373 -1.08138 -1.04859 -1.01833 -0.94751 -0.93097 -0.92169 -0.86382 -0.79854 -0.76888 -0.76502 -0.73906 -0.72883 -0.69496 -0.65733 -0.64731 -0.63250 -0.60411 -0.59539 -0.57418 -0.55699 -0.54759 -0.54624 -0.52469 -0.50945 -0.49188 -0.48544 -0.48110 -0.46863 -0.46205 -0.45820 -0.45315 -0.44935 -0.43716 -0.43485 -0.42543 -0.42196 -0.41356 -0.39197 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34076 -0.33580 -0.33216 -0.32914 -0.31198 -0.30752 -0.29032 -0.27852 -0.26964 -0.25582 -0.23334 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03571 0.03668 0.04092 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06349 0.06758 0.06989 0.07455 0.07613 0.07920 0.08206 0.08775 0.09354 0.09573 0.10019 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0.54336 0.54602 0.55538 0.55975 0.56433 0.56559 0.57012 0.57326 0.57959 0.58394 0.58609 0.58857 0.59249 0.59841 0.60190 0.60376 0.61005 0.61503 0.61532 0.61944 0.62160 0.62578 0.62956 0.63173 0.63649 0.63654 0.64317 0.64681 0.65162 0.65540 0.65977 0.66338 0.66957 0.67667 0.67764 0.68296 0.68739 0.68979 0.69701 0.69962 0.70243 0.71004 0.71139 0.71557 0.71958 0.72459 0.72858 0.73031 0.73631 0.73942 0.74340 0.74564 0.75254 0.75341 0.76021 0.76667 0.77128 0.78061 0.78663 0.78955 0.79389 0.80440 0.80810 0.81164 0.81785 0.82086 0.83289 0.83619 0.84422 0.85058 0.85379 0.85429 0.85956 0.86754 0.87047 0.87546 0.87969 0.88601 0.89639 0.90055 0.90662 0.91779 0.92139 0.92252 0.92913 0.94301 0.95024 0.95798 0.96771 0.97106 0.97998 0.98490 0.99063 0.99328 1.00148 1.00410 1.00981 1.01214 1.02204 1.02311 1.02978 1.03064 1.04262 1.04382 1.04970 1.05536 1.06556 1.07060 1.07397 1.07960 1.08311 1.08733 1.09275 1.10011 1.10247 1.10358 1.10625 1.11154 1.12220 1.12859 1.13099 1.13546 1.14343 1.14821 1.15162 1.15409 1.15784 1.16421 1.17321 1.17482 1.18031 1.18297 1.18462 1.19348 1.20059 1.20275 1.21041 1.21646 1.21884 1.22394 1.22692 1.22911 1.23035 1.23669 1.24154 1.24356 1.25295 1.25916 1.26248 1.27142 1.27175 1.27434 1.27757 1.28394 1.29057 1.29524 1.29686 1.30623 1.31022 1.32011 1.32765 1.33204 1.33615 1.34624 1.34790 1.35125 1.35358 1.35584 1.36325 1.36986 1.37194 1.37437 1.38180 1.38555 1.39140 1.39768 1.40147 1.40493 1.41075 1.41951 1.42716 1.43362 1.43607 1.44137 1.44440 1.45332 1.46316 1.46410 1.47095 1.47364 1.47799 1.48568 1.49001 1.49296 1.49493 1.50538 1.50852 1.52166 1.52671 1.53372 1.53499 1.54695 1.55674 1.56467 1.57355 1.57705 1.59128 1.59349 1.60071 1.61557 1.61936 1.63221 1.63741 1.65095 1.65724 1.66815 1.67689 1.68093 1.69247 1.69904 1.71392 1.71855 1.72699 1.74880 1.76247 1.76736 1.77325 1.78111 1.78790 1.79495 1.80028 1.81701 1.82358 1.83447 1.84676 1.86381 1.87170 1.87913 1.88026 1.89663 1.90369 1.90727 1.91634 1.93247 1.93899 1.94993 1.95427 1.95887 1.96381 1.97834 1.98101 1.98391 1.99336 2.00655 2.01065 2.01304 2.01686 2.02591 2.03010 2.04385 2.04686 2.05236 2.05965 2.07161 2.08435 2.09834 2.10297 2.11007 2.12385 2.12907 2.13191 2.14505 2.16048 2.17958 2.19029 2.19227 2.20995 2.22006 2.23580 2.25733 2.27152 2.27423 2.30228 2.30633 2.32477 2.33148 2.34179 2.35281 2.36784 2.38082 2.39163 2.39702 2.41589 2.42280 2.42822 2.44035 2.46343 2.46845 2.47832 2.50482 2.52525 2.53832 2.54328 2.55972 2.57473 2.58902 2.59416 2.60341 2.61229 2.62138 2.64027 2.67484 2.69721 2.70238 2.71343 2.71567 2.72648 2.73655 2.74946 2.75332 2.76567 2.77273 2.78297 2.79231 2.80302 2.81212 2.82194 2.82569 2.83336 2.83643 2.84973 2.85535 2.86278 2.86838 2.87332 2.88048 2.89193 2.89541 2.89945 2.90377 2.90709 2.91218 2.91967 2.92267 2.93375 2.94102 2.94573 2.96021 2.96281 2.96855 2.97297 2.98353 2.99867 3.00943 3.01383 3.03255 3.04263 3.04694 3.04884 3.06040 3.07496 3.07931 3.08672 3.09133 3.10616 3.12599 3.13544 3.14752 3.15418 3.16695 3.17527 3.18255 3.19349 3.20494 3.20728 3.21303 3.22704 3.23798 3.23865 3.24723 3.25242 3.25447 3.26119 3.27167 3.27773 3.29210 3.29579 3.30989 3.31645 3.32464 3.33396 3.34104 3.34531 3.35106 3.35664 3.36886 3.37411 3.38566 3.39428 3.40659 3.41886 3.43592 3.44045 3.45320 3.46105 3.46686 3.47452 3.49955 3.50654 3.52043 3.52948 3.53309 3.54503 3.55948 3.56840 3.57581 3.58255 3.58879 3.59724 3.61296 3.61742 3.62612 3.62919 3.63100 3.65246 3.65457 3.66197 3.67514 3.68162 3.69015 3.69960 3.70829 3.71278 3.72589 3.73343 3.75389 3.76309 3.78330 3.78587 3.79279 3.80321 3.80920 3.82645 3.83430 3.85035 3.85384 3.86531 3.87226 3.88430 3.89063 3.89564 3.89826 3.90774 3.91433 3.92720 3.95682 3.97037 3.99380 4.00767 4.01849 4.03673 4.04050 4.04682 4.05741 4.08960 4.10482 4.11841 4.12134 4.12934 4.13811 4.14707 4.15308 4.16176 4.17072 4.19768 4.20697 4.21406 4.21944 4.22943 4.23701 4.24219 4.24824 4.27575 4.27891 4.28929 4.29386 4.29479 4.30721 4.31462 4.32029 4.32524 4.33236 4.33853 4.34640 4.35798 4.37190 4.37671 4.38039 4.38516 4.40274 4.41015 4.41241 4.42283 4.43397 4.44419 4.45400 4.46427 4.46645 4.47793 4.48019 4.48882 4.49671 4.50581 4.51367 4.53550 4.54629 4.55256 4.55571 4.57356 4.58116 4.60029 4.60526 4.62195 4.62577 4.63925 4.64926 4.66065 4.66708 4.68596 4.69431 4.70803 4.71912 4.73148 4.74817 4.76110 4.78137 4.78964 4.79515 4.80717 4.82516 4.83375 4.86448 4.87459 4.88324 4.90247 4.96182 4.97254 4.98743 4.99396 5.02447 5.06476 5.07992 5.08637 5.08897 5.11650 5.14467 5.14974 5.15499 5.16735 5.17447 5.21168 5.22164 5.24092 5.27279 5.28839 5.31395 5.32834 5.35410 5.37617 5.38620 5.39246 5.45752 5.47276 5.48472 5.52118 5.54396 5.55867 5.58364 5.59374 5.59734 5.63128 5.66028 5.66785 5.68908 5.70123 5.72323 5.73846 5.74796 5.75677 5.78904 5.79338 5.80075 5.82391 5.83897 5.84918 5.86934 5.89092 5.93872 5.96912 5.98339 6.00162 6.04085 6.08537 6.11619 6.16124 6.25908 6.29984 6.32025 6.33377 6.37079 6.43969 6.48627 6.55409 6.66931 6.73213 6.79945 6.92146 7.01701 7.07042 7.09279 7.10037 7.11803 7.15603 7.17325 7.19211 7.20084 7.21596 7.24237 7.25029 7.25543 7.28146 7.29403 7.31091 7.31378 7.33594 7.35205 7.35937 7.36394 7.37638 7.38277 7.38425 7.40490 7.41996 7.42659 7.47245 7.48337 7.49310 7.50374 7.52619 7.55972 7.57434 7.60744 7.62872 7.64327 7.66407 7.68450 7.71367 7.76297 7.82692 7.84639 7.90426 7.90583 7.93814 7.94051 7.94939 7.95768 7.96823 7.99729 8.02308 8.03752 8.08048 8.10708 8.11287 8.16725 8.18745 8.22066 8.22734 8.24451 8.27383 8.29551 8.35176 8.37467 8.38579 8.42513 8.51252 8.53025 8.56507 8.64968 8.67120 9.37386 10.37582 10.38574 10.42804 10.46912 10.52199 10.59751 10.62049 10.67154 10.73773 10.78107 10.86692 10.96207 11.06002 11.17606 11.19449 11.34036 11.35514 11.53120 11.54160 11.87449 14.38042 14.41234 14.42071 14.46711 14.52504 14.53220 14.55100 14.66460 14.69594 14.80187 14.91411 14.98774 15.08095 15.12440 15.21558 24.10903 24.23808 24.30674 24.37522 24.48166 24.53186 24.93313 25.03123 25.14476 25.19060 25.26384 25.39194 25.42423 25.80103 36.06785 36.18333 36.23360 36.38334 50.22389 50.47416 50.50327 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 -0.755917 -0.487527 -0.703710 -1.039092 -0.693935 -1.003720 -1.094213 -0.049384 0.030963 0.363071 -0.370856 0.182096 1.458984 0.977400 0.064478 0.167600 -0.516004 -0.437059 -0.244921 1.066513 0.009762 0.132801 0.164523 0.148050 0.145039 0.149153 0.198865 0.360682 0.184681 0.145993 0.146750 0.144714 0.138839 0.134386 0.134215 0.152295 0.143605 0.151333 0.299547 -0.00000 0.1275 1.5378 0.3091 1.5738 -108.1772 -126.0050 -126.2771 0.5699 -4.1114 -0.2520 11.9759 -5.8519 -6.1240 0.5699 -4.1114 -0.2520 -21.6364 61.7528 -10.6174 32.2395 12.8629 5.2046 15.8087 11.4788 -4.1200 2.6160 -5417.5026 -3568.3817 -598.1015 63.0881 -134.1445 206.9495 -27.9459 -3.9361 18.5248 -1385.3612 -1103.5655 -705.9297 40.4622 -26.1133 -3.5853 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690756 RMSD=5.510e-09 Dipole=0.1224095,0.5907286,0.1393503 Quadrupole=9.0610493,-4.2406063,-4.820443,-1.2685866,-2.3940321,0.1584169 PG=C01 [X(C14H18N4O3)] 0 -0.477327407 -2.5935534844 -0.8049736304 0 2.529214611 2.8690230316 -0.179405789 0 0.4381972158 3.5619399213 0.3082239012 0 -0.7620579733 -0.3483844955 -0.388574473 0 1.3353211573 -1.2202252254 -1.0070233975 0 -1.4400490819 1.6826475889 0.1775358601 0 0.907061178 1.3497003299 -0.2734785326 0 2.8535765365 -2.9185077949 0.0136062087 0 2.2900066007 -2.2942281201 -1.2686238967 0 -2.1592971755 -0.4141294607 -0.1731403359 0 3.6416123448 -1.9324921585 0.8816168931 0 -2.5733991389 0.878484147 0.1814919644 0 -0.3407873306 0.960495031 -0.162674418 0 0.0466925998 -1.4966316809 -0.7482496531 0 -3.0784111175 -1.4549330431 -0.2592550691 0 -3.8986547828 1.1805585938 0.4598773218 0 4.1847085998 -2.5741888453 2.1612201968 0 -4.4131757532 -1.1536310295 0.0203339537 0 -4.8200486275 0.1371995577 0.3738409525 0 1.2069872092 2.6605383458 -0.0195741214 0 2.9800774676 4.2124405159 0.0567396609 0 3.4999596704 -3.757948997 -0.2705845158 0 2.0227209301 -3.3435323356 0.587376664 0 1.7889912943 -3.0547240793 -1.8695198993 0 3.0965889594 -1.8654704082 -1.8699520031 0 4.4720967068 -1.5189999815 0.2954242454 0 3.000087132 -1.0837815385 1.1431743661 0 1.6502133014 -0.2616534823 -0.8450161706 0 -2.7602782959 -2.449198374 -0.5284107546 0 -4.1994067612 2.184936509 0.7314284874 0 3.370468993 -2.9663982828 2.7787120059 0 4.8556659186 -3.4080578232 1.9311675006 0 4.7431491916 -1.8530254044 2.7642718873 0 -5.1497376918 -1.9460497009 -0.0385850523 0 -5.8648672939 0.3320466441 0.5841960019 0 2.764818937 4.5169190077 1.0827222837 0 4.0539993819 4.1904473884 -0.1176475678 0 2.4946598247 4.9085981989 -0.62985226 0 -1.3367114568 2.6708623045 0.3855173801