Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization benomyl CONF41 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-3266738/Gau-6620.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266738/" 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 CONF41 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 1.2086 1.3295 1.4166 1.2187 1.403 1.3794 1.4327 1.4463 1.3345 1.0186 1.3783 1.3463 1.0114 1.3021 1.3609 1.5248 1.5236 1.0947 1.0937 1.0894 1.0921 1.394 1.3855 1.5219 1.0949 1.0936 1.3811 1.3894 1.0766 1.3867 1.0815 1.09 1.0911 1.0913 1.3908 1.0813 1.0813 1.0907 1.087 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.6741 108.748 123.367 127.845 121.2299 120.221 117.6133 110.6994 129.496 119.8042 118.771 113.6111 108.0241 109.0769 109.4782 110.179 106.1839 113.3536 108.9743 107.1032 110.2313 109.9423 106.9969 106.4519 133.1471 120.3975 112.5782 109.3247 109.8694 109.4853 109.3615 106.0083 106.9448 130.5966 122.4581 107.155 123.4113 129.4335 118.7922 126.1891 115.007 117.287 121.6742 121.0384 117.0887 121.371 121.5403 111.5033 111.2072 111.3518 107.5531 107.5716 107.4484 121.9655 118.664 119.3704 120.8031 119.4538 119.7431 122.5809 109.7271 127.6919 111.9562 105.8705 111.9819 109.2372 108.4805 109.2433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.3716 -179.5285 60.4639 179.4067 -61.6291 0.254 179.5467 178.115 -2.5923 -0.1204 179.7139 -177.8581 1.9761 -5.4888 173.3453 171.946 -9.2199 -86.2497 36.8959 152.3136 82.4163 -154.4381 -39.0204 -6.0241 175.2419 -174.9752 6.2909 0.2232 -179.5281 -179.5629 0.6858 -0.0643 -179.8852 179.7454 -0.0754 -178.9584 0.8366 179.2539 -0.6397 -61.4418 176.1073 58.3885 176.8949 54.4441 -63.2747 61.892 -60.5589 -178.2777 -179.5166 -57.603 58.3397 -58.6666 63.2469 179.1897 57.7542 179.6677 -64.3895 -0.2863 179.4899 -179.688 0.0882 -179.2572 0.9877 -0.0436 -179.7988 179.8913 -60.0711 59.7317 58.0688 178.1064 -62.0908 -57.6785 62.359 -177.8382 179.6735 -0.2618 -0.0446 -179.9799 -0.04 -179.9595 179.7168 -0.2027 -0.0398 179.9931 179.8954 -0.0717 0.0838 -179.9492 -179.9972 -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 1700.2686905705 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= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.02D-07 NBFU= 568 Berny optimization. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00432 0.00451 0.00476 0.00952 0.01357 0.01532 0.01651 0.01943 0.02058 0.02124 0.02163 0.02220 0.02220 0.02233 0.02240 0.02248 0.02267 0.02285 0.02304 0.02408 0.02622 0.02672 0.03212 0.03516 0.03591 0.04267 0.04867 0.04882 0.05246 0.05325 0.05534 0.05597 0.08414 0.08540 0.09678 0.10292 0.10723 0.11973 0.12247 0.12317 0.12927 0.13705 0.15852 0.15922 0.15997 0.16000 0.16000 0.16001 0.16003 0.16006 0.16098 0.16168 0.16299 0.21800 0.21875 0.22003 0.22076 0.22154 0.22621 0.23487 0.24337 0.24644 0.24931 0.24986 0.24998 0.25151 0.25555 0.28879 0.29889 0.30103 0.30595 0.33881 0.34260 0.34313 0.34400 0.34409 0.34586 0.34667 0.34684 0.34732 0.34808 0.34854 0.35127 0.35814 0.35833 0.35883 0.36073 0.36605 0.38264 0.38763 0.40458 0.43608 0.43847 0.44471 0.45669 0.45973 0.46806 0.47357 0.48013 0.48169 0.50492 0.51176 0.53371 0.57402 0.58926 0.60399 0.83427 0.88777 0.96161 1.01965 -4.30405883e-08 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 2.29972 2.54743 2.71471 2.32299 2.67450 2.63315 2.73989 2.76013 2.53810 1.93112 2.62608 2.56730 1.91834 2.47902 2.58603 2.89779 2.89485 2.07287 2.07024 2.06184 2.06664 2.65108 2.62899 2.89325 2.07380 2.07033 2.62192 2.63924 2.03724 2.63544 2.04664 2.06629 2.06846 2.06875 2.64342 2.04747 2.04742 2.06293 2.05642 2.06289 2.01860 1.89382 2.15520 2.23386 2.10628 2.11381 2.04665 1.93156 2.27291 2.07871 2.06803 1.98320 1.88752 1.89352 1.91374 1.92099 1.86057 1.97124 1.88708 1.86738 1.92357 1.92659 1.88505 1.86197 2.31526 2.10594 1.96738 1.90620 1.90993 1.91338 1.91014 1.85331 1.86685 2.28309 2.13325 1.87057 2.15623 2.25638 2.07741 2.20146 2.00423 2.04610 2.10653 2.13055 2.04407 2.11464 2.12447 1.94515 1.93670 1.94017 1.88085 1.88101 1.87710 2.12663 2.07264 2.08392 2.11039 2.08359 2.08921 2.13131 1.91892 2.23295 1.93202 1.83847 1.93208 1.92922 1.90235 1.92940 -0.00131 3.14034 1.05828 -3.13919 -1.05323 0.00364 3.13928 3.12068 -0.02687 -0.00270 3.13543 -3.11830 0.01982 -0.06918 3.05879 3.04286 -0.11236 -1.45507 0.67822 2.70473 1.48741 -2.66248 -0.63598 -0.10805 3.04829 -3.05796 0.09839 0.00157 -3.13768 -3.13615 0.00778 0.00070 -3.13716 3.13891 0.00105 -3.13520 0.00212 3.13821 -0.00332 -1.08374 3.08674 1.00590 3.07048 0.95777 -1.12307 1.05888 -1.05383 -3.13467 3.13334 -1.01849 1.00347 -1.03549 1.09586 3.11783 1.00590 3.13725 -1.12397 -0.00316 3.13635 -3.13966 -0.00015 -3.13464 0.01039 0.00032 -3.13783 3.14147 -1.04549 1.04268 1.01417 3.11040 -1.08461 -1.01197 1.08426 -3.11076 3.13921 -0.00201 0.00026 -3.14096 -0.00062 -3.14085 3.13748 -0.00275 -0.00055 3.14108 3.14067 -0.00088 0.00076 -3.14088 3.14098 -0.00065 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00009 -0.00008 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00001 -0.00009 0.00011 0.00003 0.00010 0.00009 -0.00006 -0.00007 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00008 -0.00008 0.00002 0.00002 0.00004 0.00002 0.00005 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00001 2.29974 2.54747 2.71468 2.32294 2.67450 2.63322 2.73979 2.76015 2.53810 1.93110 2.62608 2.56728 1.91833 2.47898 2.58606 2.89782 2.89486 2.07287 2.07024 2.06183 2.06663 2.65106 2.62898 2.89326 2.07379 2.07033 2.62191 2.63925 2.03724 2.63545 2.04664 2.06629 2.06846 2.06875 2.64340 2.04747 2.04742 2.06293 2.05642 2.06290 2.01862 1.89381 2.15521 2.23385 2.10628 2.11388 2.04669 1.93158 2.27286 2.07874 2.06804 1.98321 1.88752 1.89351 1.91373 1.92100 1.86058 1.97123 1.88707 1.86739 1.92356 1.92658 1.88508 1.86198 2.31526 2.10593 1.96738 1.90619 1.90992 1.91337 1.91014 1.85333 1.86685 2.28307 2.13326 1.87054 2.15624 2.25640 2.07742 2.20142 2.00426 2.04610 2.10652 2.13057 2.04406 2.11465 2.12447 1.94516 1.93669 1.94016 1.88086 1.88101 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91892 2.23295 1.93205 1.83851 1.93208 1.92922 1.90233 1.92937 -0.00130 3.14034 1.05775 -3.13969 -1.05374 0.00374 3.13924 3.12028 -0.02741 -0.00286 3.13531 -3.11794 0.02023 -0.06861 3.05941 3.04283 -0.11233 -1.45512 0.67815 2.70469 1.48800 -2.66191 -0.63537 -0.10786 3.04843 -3.05839 0.09789 0.00148 -3.13768 -3.13607 0.00795 0.00085 -3.13705 3.13892 0.00102 -3.13506 0.00230 3.13824 -0.00330 -1.08385 3.08665 1.00578 3.07037 0.95769 -1.12318 1.05877 -1.05391 -3.13478 3.13326 -1.01859 1.00340 -1.03557 1.09576 3.11775 1.00583 3.13716 -1.12404 -0.00317 3.13625 -3.13954 -0.00013 -3.13454 0.01048 0.00026 -3.13790 3.14142 -1.04552 1.04264 1.01414 3.11038 -1.08465 -1.01202 1.08422 -3.11080 3.13913 -0.00209 0.00028 -3.14094 -0.00057 -3.14083 3.13753 -0.00273 -0.00059 3.14107 3.14063 -0.00090 0.00076 -3.14090 3.14102 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001322 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.081338e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.217 1.348 1.4366 1.2293 1.4153 1.3934 1.4499 1.4606 1.3431 1.0219 1.3897 1.3586 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 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 1.0917 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 38 115.6573 108.5079 123.4839 127.9909 120.681 121.1127 117.2646 110.6704 130.2279 119.1014 118.4897 113.6289 108.1471 108.491 109.6493 110.0644 106.6026 112.9439 108.1216 106.993 110.2123 110.3853 108.0055 106.6833 132.6546 120.6612 112.7225 109.2172 109.4307 109.6288 109.4431 106.1871 106.9624 130.8113 122.2261 107.1756 123.5432 129.2809 119.0266 126.1345 114.8337 117.2328 120.6953 122.0717 117.1165 121.1601 121.7233 111.449 110.9648 111.1634 107.7648 107.7738 107.5496 121.8469 118.7534 119.3997 120.9164 119.3808 119.7028 122.1153 109.9458 127.9389 110.6965 105.3368 110.7002 110.5363 108.9969 110.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.075 179.9284 60.6349 -179.8625 -60.3457 0.2087 179.8675 178.8016 -1.5397 -0.1547 179.6467 -178.6655 1.1359 -3.9638 175.2555 174.343 -6.4377 -83.3694 38.8594 154.9697 85.2222 -152.549 -36.4387 -6.1909 174.6543 -175.2082 5.6371 0.0902 -179.7759 -179.6879 0.446 0.0401 -179.746 179.8463 0.0601 -179.6336 0.1213 179.8062 -0.1901 -62.0936 176.8572 57.6338 175.9254 54.8762 -64.3471 60.6692 -60.38 -179.6033 179.5272 -58.3554 57.4947 -59.329 62.7884 178.6385 57.634 179.7513 -64.3986 -0.1809 179.6993 -179.8891 -0.0089 -179.6017 0.5955 0.0182 -179.7845 179.9927 -59.902 59.7413 58.1076 178.2129 -62.1438 -57.9817 62.1236 -178.2331 179.8637 -0.1151 0.015 -179.9638 -0.0354 -179.9575 179.7644 -0.1577 -0.0316 179.9709 179.947 -0.0505 0.0434 -179.9591 179.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363117618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.565385 6.088308 0.000000 4.174049 5.488980 4.035665 2.260782 4.592962 1.389661 3.541564 6.625824 5.985168 1.402894 6.857244 0.000000 3.614240 3.446686 2.756114 1.393401 2.877132 1.358559 1.311839 5.028134 4.328687 2.279606 5.031762 2.260462 0.000000 1.216960 5.054278 5.182606 1.449887 1.343103 3.629893 3.011220 3.237220 2.437056 2.523765 3.970825 3.656668 2.555551 0.000000 2.891415 7.081531 6.152840 2.570350 4.482798 3.566432 4.873401 6.115891 5.526631 1.391201 6.832623 2.427785 3.652127 3.163458 0.000000 5.248865 6.676587 4.949964 3.591069 5.942225 2.525174 4.864299 7.912042 7.304938 2.443176 8.168897 1.387461 3.618615 4.918702 2.852325 0.000000 5.525411 6.152216 7.425478 5.993334 4.470994 7.328070 5.662534 2.550036 3.928360 7.096553 1.531043 7.843458 6.194697 5.171652 7.736903 9.074453 0.000000 4.271557 8.026086 6.771642 3.761164 5.839973 4.112013 5.887093 7.478111 6.920677 2.379969 8.138027 2.745952 4.592081 4.538656 1.396626 2.430298 8.973612 0.000000 5.263753 7.860041 6.275517 4.157450 6.452750 3.721731 5.889736 8.267815 7.691764 2.771777 8.726138 2.373591 4.585775 5.254954 2.443157 1.394617 9.572934 1.398840 0.000000 5.573115 1.348043 1.229273 3.614785 4.006455 2.828775 1.368467 5.817265 5.223271 4.561683 5.276189 4.184188 2.303531 4.377174 5.946343 5.337400 6.405505 6.792319 6.545773 0.000000 7.682307 1.436560 2.635810 5.916273 5.774957 5.094275 3.549857 7.132505 6.675997 6.918859 6.235738 6.478535 4.653085 6.468872 8.302017 7.528035 7.207592 9.135398 8.806217 2.357525 0.000000 4.178492 6.698315 7.955916 5.459154 3.415850 7.362648 5.727974 1.096918 2.145334 6.574133 2.163329 7.654491 6.084987 4.155207 6.969876 8.925748 2.789962 8.335932 9.209577 6.820513 7.994213 0.000000 2.958071 6.280352 7.091191 4.204333 2.742877 6.117784 4.900170 1.095525 2.148772 5.162412 2.167575 6.254662 4.967367 3.016355 5.504924 7.453566 2.782632 6.822054 7.680630 6.089928 7.635330 1.757877 0.000000 2.546106 6.204428 7.095493 4.003326 2.077292 6.087681 4.767020 2.167492 1.091080 5.043836 3.501477 6.221513 4.855060 2.592448 5.370789 7.464090 4.713503 6.756752 7.674674 6.035266 7.611752 2.445103 2.484795 0.000000 3.799672 5.059104 6.423844 4.402955 2.064703 6.112406 4.204762 2.171578 1.093617 5.710524 2.805874 6.624608 4.766154 3.270510 6.394873 7.977352 4.235182 7.776677 8.468611 5.241920 6.376830 2.510352 3.062080 1.767520 0.000000 5.182678 4.822226 6.487899 5.406487 3.409432 6.724479 4.610751 2.158162 2.794390 6.738957 1.097407 7.443171 5.433175 4.546572 7.570866 8.796971 2.162688 8.896929 9.438983 5.313068 5.927468 2.505675 3.068151 3.774195 2.588642 0.000000 4.261935 4.194943 5.371451 4.127474 2.722697 5.320106 3.508184 2.159537 2.790364 5.366415 1.095574 5.986807 4.128540 3.530964 6.248812 7.293273 2.158952 7.497984 7.952346 4.311670 5.407248 3.065908 2.523974 3.798353 3.114448 1.753545 0.000000 3.156838 3.319139 4.173523 2.456580 1.021903 3.791477 1.864197 3.040282 2.172587 3.871269 3.120390 4.493549 2.433738 2.026256 4.911885 5.879787 4.561388 6.189398 6.596077 3.068642 4.753788 3.996811 3.418718 2.978341 2.390617 3.292783 2.539550 0.000000 2.304172 7.508901 6.860306 2.902737 4.302750 4.394715 5.286376 5.659134 5.106634 2.151480 6.575097 3.407691 4.196839 2.972355 1.078060 3.930360 7.447911 2.170648 3.427271 6.489005 8.813091 6.400581 4.991694 4.781559 6.036989 7.337899 6.150725 4.933343 0.000000 6.248995 6.824317 4.856153 4.414446 6.726828 2.858835 5.270993 8.735756 8.134873 3.425694 8.858143 2.157099 4.145774 5.811520 3.935319 1.083037 9.747033 3.420150 2.169410 5.478972 7.490673 9.778101 8.325395 8.371298 8.740803 9.439733 7.918016 6.533593 5.013329 0.000000 6.366837 5.988826 7.341844 6.519435 5.122072 7.578244 5.847733 3.503120 4.740956 7.638048 2.182668 8.226155 6.505943 5.875093 8.394589 9.444799 1.093436 9.584062 10.056670 6.374279 6.873208 3.792739 3.789583 5.625211 4.918110 2.506079 2.501555 5.012189 8.214841 10.021146 0.000000 5.271036 6.596601 7.572448 5.827320 4.639279 7.178531 5.831900 2.813355 4.242620 6.768060 2.177483 7.541154 6.152003 5.063977 7.286790 8.685098 1.094584 8.454698 9.083650 6.646983 7.688516 3.152947 2.600055 4.910620 4.785088 3.078195 2.521231 4.837774 6.984125 9.383716 1.767502 0.000000 6.048882 7.019203 8.410944 6.804144 5.080597 8.284582 6.563873 2.815191 4.249946 7.912177 2.180085 8.754187 7.104332 5.827216 8.459301 9.993620 1.094736 9.728754 10.422346 7.345113 8.069225 2.609292 3.136247 4.896428 4.463451 2.528077 3.076751 5.280075 8.059942 10.711434 1.767727 1.766126 0.000000 4.778995 9.064804 7.853855 4.682614 6.597041 5.193834 6.899413 8.062392 7.548834 3.362679 8.839268 3.829354 5.620428 5.263941 2.140167 3.404306 9.610606 1.083476 2.149115 7.850402 10.199468 8.840614 7.334165 7.261480 8.447669 9.636947 8.279819 7.051696 2.490516 4.308264 10.282429 9.031660 10.301795 0.000000 6.286174 8.802252 7.087799 5.239082 7.535529 4.644187 6.901474 9.322540 8.765453 3.855071 9.777330 3.360737 5.609647 6.329853 3.415996 2.145097 10.580171 2.152335 1.083448 7.469782 9.673066 10.255091 8.702516 8.721944 9.547671 10.505487 8.994938 7.672722 4.314124 2.495755 11.048431 10.050077 11.434530 2.467568 0.000000 8.040161 2.088996 2.632739 6.187216 6.271437 5.151972 3.914718 7.513049 7.221562 7.081695 6.512489 6.523756 4.883704 6.849214 8.462854 7.479092 7.312729 9.209968 8.788188 2.662987 1.091658 8.417431 7.911854 8.185541 7.040178 6.322136 5.606859 5.272227 9.036627 7.353792 6.879622 7.698270 8.240599 10.280324 9.604870 0.000000 8.187080 2.018628 3.694638 6.623299 6.120200 6.046523 4.242295 7.211299 6.818128 7.733676 6.218526 7.414883 5.454222 6.985631 9.097303 8.522746 7.140694 10.013520 9.768239 3.233499 1.088210 7.969508 7.835525 7.790294 6.376325 5.740168 5.525455 5.111519 9.522979 8.535857 6.732404 7.752509 7.911649 11.062137 10.665987 1.791477 0.000000 8.070717 2.089023 2.629855 6.188101 6.248438 5.150804 3.912801 7.861696 7.233632 7.084336 7.099598 6.524750 4.882515 6.857579 8.466262 7.479575 8.163768 9.212747 8.789784 2.660984 1.091635 8.731976 8.354819 8.089568 6.912509 6.788386 6.269975 5.242799 9.041542 7.352851 7.893434 8.626283 9.017035 10.283685 9.606228 1.777418 1.791568 0.000000 5.465445 3.911920 1.987458 3.169418 4.921298 1.015143 2.685908 6.995985 6.367219 3.241313 6.799070 2.187195 2.053702 4.535201 4.524569 2.964871 7.820645 4.921910 4.307401 2.575722 4.595471 8.072126 6.892667 6.901907 6.731790 7.162943 5.786688 4.362869 5.392314 2.924216 7.943599 7.725376 8.814812 6.002954 5.100434 4.552562 5.623259 4.550510 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317886 0.2313167 0.1487209 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 3.48803737e-02 6.82485078e-01 7.85161148e-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 -0.005956313 -0.015006530 -0.001024394 0.013122762 -0.004809635 -0.002676168 -0.009620329 0.013832806 0.004685150 0.000007730 -0.003598246 -0.000948082 0.005140042 0.003579910 -0.001848866 -0.003576556 0.010312943 0.002984109 0.007657359 -0.003240335 -0.001805696 0.000068553 -0.002836424 0.000704368 0.003939421 -0.004658263 -0.004963924 -0.003417382 -0.003395114 -0.000507743 0.000454244 0.002361389 0.000156843 -0.004593211 0.001951516 0.001136335 0.003495284 0.001275702 -0.000287516 0.001999793 0.003111054 -0.000389059 0.000378554 -0.005952461 -0.001552992 -0.001818856 0.005132554 0.001484775 0.001510655 -0.000477755 0.002746340 -0.003745581 -0.003919556 -0.000587454 -0.005459590 0.001377482 0.000949878 -0.003375212 -0.007734168 -0.001692489 0.006855288 0.010844864 0.002213320 0.001093842 -0.001248835 -0.000476737 -0.001563558 0.000078513 0.000648630 -0.002025115 -0.000586009 -0.000039251 0.001433850 0.000973806 -0.000596858 0.001160830 0.000662805 -0.001307780 -0.001229353 0.000939802 0.000003196 -0.000412510 0.002445728 0.001073182 0.002018170 -0.000353403 -0.000254993 0.000149920 0.001246063 0.000282429 0.001256283 0.001631008 0.001287791 -0.001886122 -0.000895850 0.001235121 0.001368459 -0.001849937 -0.000716261 -0.001104745 -0.001173374 -0.000154774 -0.001525320 0.000341614 0.000265281 -0.002057104 -0.001158299 0.001221429 0.001430083 -0.001108395 -0.000472132 -0.002333375 -0.000470936 -0.001281172 0.001159112 0.002373966 0.000506164 0.015006530 0.003752006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399097472833 -989.399115780992 -0.000018308158 -989.399115652483 0.000000128508 -989.399115999830 -0.000000347347 -989.399116005916 -0.000000006086 -989.399116009096 -0.000000003181 -989.399116009292 -0.000000000196 -989.399116009389 -0.000000000097 -989.399116009325 0.000000000065 -989.399116009 9 9.853592635512e+02 -5.683182869486e+03 2.020601146584e+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) PT29523S Tue Mar 15 19:16:54 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.338213 -0.065776 -0.322914 -0.214782 -0.219881 -0.278943 -0.610071 -0.036093 -0.277787 1.106513 -0.149979 0.375548 0.409066 -0.030878 -0.575208 -0.689774 -0.578523 -0.442266 -0.190506 0.121512 -0.093678 0.132418 0.159359 0.178606 0.151597 0.134251 0.157349 0.398937 0.167472 0.118525 0.136886 0.135053 0.131198 0.130182 0.129232 0.155548 0.155273 0.155061 0.375686 -0.00000 -19.16883 -19.11178 -19.10167 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31935 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18575 -10.16801 -10.16642 -10.15867 -1.11782 -1.08518 -1.05255 -1.02253 -0.95021 -0.93443 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55919 -0.55034 -0.54877 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46340 -0.45988 -0.45459 -0.44994 -0.43874 -0.43593 -0.42597 -0.42287 -0.41459 -0.39253 -0.38827 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30820 -0.29118 -0.27990 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04110 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07198 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10240 0.11019 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13426 0.13664 0.13895 0.14318 0.14350 0.14989 0.15071 0.15593 0.15776 0.16038 0.16375 0.16819 0.16847 0.17193 0.17409 0.17781 0.17945 0.18595 0.18821 0.19127 0.19337 0.19633 0.19691 0.19953 0.20305 0.20439 0.20824 0.21106 0.21232 0.21673 0.22192 0.22345 0.22706 0.22993 0.23253 0.23345 0.24187 0.24349 0.24803 0.25074 0.25420 0.25692 0.25848 0.26233 0.26481 0.26568 0.26769 0.27710 0.27986 0.28390 0.28820 0.29138 0.29253 0.29838 0.30096 0.30476 0.30927 0.31285 0.31346 0.31903 0.32262 0.32679 0.32936 0.33298 0.33992 0.34207 0.34722 0.35137 0.35678 0.35830 0.36330 0.37394 0.38571 0.39740 0.39984 0.40374 0.41130 0.41932 0.42610 0.42711 0.43464 0.44038 0.44527 0.44927 0.45602 0.46430 0.46935 0.47856 0.48916 0.49710 0.50581 0.51501 0.51816 0.51880 0.52932 0.53163 0.53650 0.53723 0.54574 0.55540 0.56335 0.56839 0.57236 0.57297 0.57766 0.58668 0.59112 0.60081 0.60462 0.60953 0.61519 0.63185 0.63287 0.64148 0.64196 0.64809 0.65436 0.65990 0.66431 0.66747 0.67907 0.68651 0.69076 0.69656 0.69968 0.70280 0.70839 0.71083 0.71777 0.72481 0.72791 0.73681 0.73991 0.74696 0.75128 0.75273 0.76267 0.76731 0.77255 0.77616 0.79203 0.79599 0.81404 0.82486 0.83255 0.84216 0.85647 0.85862 0.86659 0.88394 0.88978 0.89947 0.90383 0.91923 0.91993 0.92782 0.93397 0.95101 0.95616 0.96798 0.97653 0.98538 0.99016 0.99832 0.99969 1.00720 1.01510 1.01593 1.02518 1.03459 1.05294 1.06059 1.06886 1.07485 1.07824 1.08425 1.09099 1.10640 1.11696 1.12396 1.12414 1.13873 1.14536 1.15398 1.16232 1.16742 1.17495 1.18375 1.20680 1.21800 1.23085 1.25510 1.25746 1.27991 1.28628 1.29435 1.30514 1.31475 1.33351 1.34893 1.36763 1.37088 1.37568 1.38697 1.40251 1.41697 1.42626 1.43415 1.45099 1.46563 1.46684 1.49281 1.50474 1.50800 1.52056 1.52980 1.53700 1.54355 1.54780 1.54834 1.55601 1.55956 1.56719 1.56876 1.57224 1.58521 1.58769 1.60448 1.61309 1.62291 1.62641 1.63574 1.64921 1.65370 1.66186 1.67045 1.67906 1.68300 1.69303 1.70175 1.70563 1.71305 1.72430 1.73267 1.73759 1.73967 1.74807 1.75964 1.76715 1.78350 1.79748 1.80602 1.81766 1.83215 1.84279 1.86126 1.86830 1.87101 1.87442 1.88567 1.89165 1.89394 1.89761 1.91487 1.91728 1.93527 1.94512 1.95111 1.97885 1.98544 2.00582 2.01301 2.02620 2.03882 2.05407 2.06858 2.08826 2.09982 2.10497 2.10798 2.12261 2.12695 2.14989 2.17228 2.18003 2.19350 2.19953 2.20336 2.21775 2.22729 2.23861 2.26914 2.27646 2.30929 2.31837 2.32660 2.33941 2.36067 2.38765 2.39394 2.40465 2.41846 2.42248 2.43221 2.44187 2.46082 2.46906 2.48272 2.49355 2.51475 2.52072 2.52842 2.53237 2.53711 2.54279 2.54466 2.56064 2.58069 2.59043 2.60671 2.61110 2.62178 2.63183 2.63881 2.65782 2.67048 2.67486 2.69191 2.70322 2.71291 2.71754 2.72179 2.72696 2.73411 2.74138 2.75937 2.76299 2.77430 2.78737 2.79282 2.80812 2.81105 2.81456 2.82076 2.82682 2.84507 2.85406 2.85811 2.86519 2.87386 2.88516 2.89165 2.90992 2.91689 2.92753 2.93438 2.95081 2.95733 2.98449 2.99877 3.00370 3.00645 3.03455 3.04289 3.04813 3.06278 3.07167 3.11613 3.14164 3.20249 3.21805 3.24775 3.26060 3.31231 3.32133 3.35800 3.36130 3.36872 3.40499 3.41854 3.43974 3.46517 3.49454 3.52716 3.54629 3.56757 3.61405 3.63635 3.64367 3.67161 3.71362 3.75412 3.76978 3.78533 3.81160 3.82331 3.82432 3.84658 3.85962 3.87430 3.89374 3.89515 3.92337 3.94429 3.96478 3.97045 4.03014 4.04069 4.06417 4.09625 4.12094 4.12897 4.21359 4.21813 4.34869 4.46833 4.70384 4.78088 4.83628 4.89448 4.95114 4.98187 5.04535 5.08887 5.09311 5.17473 5.27524 5.33738 5.34761 5.44524 5.71355 5.83293 5.89761 23.61637 23.82334 23.85726 23.87473 23.88668 23.90729 23.91206 23.92899 23.94564 23.96224 23.97654 24.05756 24.09271 24.18107 35.52119 35.64035 35.69784 35.72885 49.92571 50.01186 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 -0.335040 -0.082808 -0.320891 -0.194607 -0.237464 -0.289288 -0.587533 -0.043409 -0.268337 1.075689 -0.152094 0.380842 0.360863 -0.023379 -0.546678 -0.673972 -0.580953 -0.442745 -0.187303 0.108385 -0.083858 0.133530 0.160305 0.178491 0.152115 0.134064 0.155593 0.402637 0.170898 0.120638 0.137782 0.135663 0.132243 0.132365 0.131159 0.157056 0.156241 0.156537 0.377262 -0.00000 1.21790150e-03 6.40812515e-01 1.41072138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 1.6288 0.3586 1.6678 -107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836 12.1954 -5.5666 -6.6288 0.7569 -4.1803 -0.1836 -25.6223 65.0017 -10.3115 33.2283 12.1988 6.1258 16.2844 11.5661 -4.1097 2.8047 -5401.9104 -3557.6632 -599.7996 65.9981 -138.4827 219.1791 -28.8814 -3.1042 18.4843 -1379.4714 -1105.6942 -706.9776 41.7215 -26.2533 -4.0532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.89E-9 7.682E-6 9.3441137,-4.0524457,-5.2916679,-1.2374796,-2.0836002,0.2598428 C01 [X(C14H18N4O3)] 0.0809707 0.6272822 0.1746546 -0.000007087 -0.000009976 0.000000081 0.000004656 -0.000003752 -0.000014302 0.000015965 -0.000021057 -0.000007458 0.000000226 -0.000018273 -0.000030537 0.000001275 -0.000004332 0.000024980 0.000013221 -0.000003713 -0.000012027 -0.000006329 0.000001290 -0.000005193 -0.000000774 0.000005220 -0.000001062 -0.000000758 0.000000418 -0.000005794 0.000007614 -0.000000622 0.000017100 -0.000001404 -0.000001549 -0.000003119 -0.000002505 -0.000002416 0.000007170 0.000005432 0.000009700 0.000014242 -0.000007761 0.000028669 0.000003639 -0.000002846 0.000000716 -0.000004078 0.000001597 0.000003520 -0.000001956 0.000000521 -0.000000338 0.000001118 0.000001565 -0.000000150 -0.000000410 -0.000001358 -0.000001545 0.000000053 -0.000023233 0.000016778 0.000019493 0.000002135 0.000009372 0.000012037 0.000000976 -0.000001460 0.000001185 0.000000141 -0.000001971 -0.000000567 -0.000000708 0.000002721 0.000000227 0.000000563 -0.000000140 -0.000001419 0.000000263 -0.000000179 0.000000031 0.000001457 -0.000001193 0.000000577 -0.000001297 0.000000999 -0.000012124 -0.000000072 -0.000001048 -0.000000330 -0.000001023 -0.000000689 0.000000583 0.000000901 -0.000000657 0.000000212 0.000000506 0.000000229 -0.000000680 -0.000000155 0.000000144 -0.000000701 0.000000085 -0.000000502 -0.000000073 0.000000072 0.000000714 0.000001070 -0.000001892 -0.000001210 -0.000002660 0.000000654 -0.000000169 0.000001262 0.000002714 -0.000002035 -0.000003773 -0.000003334 -0.000001515 0.000003202 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-ESTREMERA PAULAPLA Optimization benomyl CONF41 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 CONF41 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/CONF41/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 1.348 1.4366 1.2293 1.4153 1.3934 1.4499 1.4606 1.3431 1.0219 1.3897 1.3586 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 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 1.0917 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 38 115.6573 108.5079 123.4839 127.9909 120.681 121.1127 117.2646 110.6704 130.2279 119.1014 118.4897 113.6289 108.1471 108.491 109.6493 110.0644 106.6026 112.9439 108.1216 106.993 110.2123 110.3853 108.0055 106.6833 132.6546 120.6612 112.7225 109.2172 109.4307 109.6288 109.4431 106.1871 106.9624 130.8113 122.2261 107.1756 123.5432 129.2809 119.0266 126.1345 114.8337 117.2328 120.6953 122.0717 117.1165 121.1601 121.7233 111.449 110.9648 111.1634 107.7648 107.7738 107.5496 121.8469 118.7534 119.3997 120.9164 119.3808 119.7028 122.1153 109.9458 127.9389 110.6965 105.3368 110.7002 110.5363 108.9969 110.5465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.075 179.9284 60.6349 -179.8625 -60.3457 0.2087 179.8675 178.8016 -1.5397 -0.1547 179.6467 -178.6655 1.1359 -3.9638 175.2555 174.343 -6.4377 -83.3694 38.8594 154.9697 85.2222 -152.549 -36.4387 -6.1909 174.6543 -175.2082 5.6371 0.0902 -179.7759 -179.6879 0.446 0.0401 -179.746 179.8463 0.0601 -179.6336 0.1213 179.8062 -0.1901 -62.0936 176.8572 57.6338 175.9254 54.8762 -64.3471 60.6692 -60.38 -179.6033 179.5272 -58.3554 57.4947 -59.329 62.7884 178.6385 57.634 179.7513 -64.3986 -0.1809 179.6993 -179.8891 -0.0089 -179.6017 0.5955 0.0182 -179.7845 179.9927 -59.902 59.7413 58.1076 178.2129 -62.1438 -57.9817 62.1236 -178.2331 179.8637 -0.1151 0.015 -179.9638 -0.0354 -179.9575 179.7644 -0.1577 -0.0316 179.9709 179.947 -0.0505 0.0434 -179.9591 179.965 -0.0375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00229 0.00260 0.00284 0.00314 0.00361 0.00447 0.00502 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 0.03759 0.03867 0.03896 0.03988 0.04348 0.04562 0.04597 0.04815 0.04922 0.05610 0.07089 0.07385 0.08334 0.08337 0.08462 0.09596 0.09950 0.10877 0.10989 0.11952 0.12012 0.12043 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17328 0.18652 0.18679 0.18756 0.19329 0.19347 0.19634 0.21752 0.22085 0.22347 0.23363 0.23428 0.23892 0.24651 0.25083 0.27063 0.27564 0.28251 0.29019 0.31061 0.31133 0.32086 0.32419 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33500 0.33505 0.33757 0.34071 0.34497 0.35508 0.35648 0.35882 0.35933 0.36193 0.36803 0.37518 0.39344 0.39481 0.40432 0.41042 0.41958 0.44920 0.46059 0.46502 0.48346 0.50393 0.50779 0.51228 0.54439 0.75495 0.81141 0.83603 0.90007 Angle between quadratic step and forces= 67.56 degrees. 1 2 0.00061269 0.00000036 0.00000022 0.00000006 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 2.29972 2.54743 2.71471 2.32299 2.67450 2.63315 2.73989 2.76013 2.53810 1.93112 2.62608 2.56730 1.91834 2.47902 2.58603 2.89779 2.89485 2.07287 2.07024 2.06184 2.06664 2.65108 2.62899 2.89325 2.07380 2.07033 2.62192 2.63924 2.03724 2.63544 2.04664 2.06629 2.06846 2.06875 2.64342 2.04747 2.04742 2.06293 2.05642 2.06289 2.01860 1.89382 2.15520 2.23386 2.10628 2.11381 2.04665 1.93156 2.27291 2.07871 2.06803 1.98320 1.88752 1.89352 1.91374 1.92099 1.86057 1.97124 1.88708 1.86738 1.92357 1.92659 1.88505 1.86197 2.31526 2.10594 1.96738 1.90620 1.90993 1.91338 1.91014 1.85331 1.86685 2.28309 2.13325 1.87057 2.15623 2.25638 2.07741 2.20146 2.00423 2.04610 2.10653 2.13055 2.04407 2.11464 2.12447 1.94515 1.93670 1.94017 1.88085 1.88101 1.87710 2.12663 2.07264 2.08392 2.11039 2.08359 2.08921 2.13131 1.91892 2.23295 1.93202 1.83847 1.93208 1.92922 1.90235 1.92940 -0.00131 3.14034 1.05828 -3.13919 -1.05323 0.00364 3.13928 3.12068 -0.02687 -0.00270 3.13543 -3.11830 0.01982 -0.06918 3.05879 3.04286 -0.11236 -1.45507 0.67822 2.70473 1.48741 -2.66248 -0.63598 -0.10805 3.04829 -3.05796 0.09839 0.00157 -3.13768 -3.13615 0.00778 0.00070 -3.13716 3.13891 0.00105 -3.13520 0.00212 3.13821 -0.00332 -1.08374 3.08674 1.00590 3.07048 0.95777 -1.12307 1.05888 -1.05383 -3.13467 3.13334 -1.01849 1.00347 -1.03549 1.09586 3.11783 1.00590 3.13725 -1.12397 -0.00316 3.13635 -3.13966 -0.00015 -3.13464 0.01039 0.00032 -3.13783 3.14147 -1.04549 1.04268 1.01417 3.11040 -1.08461 -1.01197 1.08426 -3.11076 3.13921 -0.00201 0.00026 -3.14096 -0.00062 -3.14085 3.13748 -0.00275 -0.00055 3.14108 3.14067 -0.00088 0.00076 -3.14088 3.14098 -0.00065 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -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 -0.00001 -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 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0.00111 0.00087 0.00074 -0.00082 -0.00095 -0.00008 0.00008 0.00031 0.00047 0.00014 0.00004 -0.00020 -0.00031 0.00020 0.00031 -0.00005 -0.00007 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00001 -0.00015 0.00020 0.00005 0.00017 0.00019 -0.00010 -0.00008 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00016 -0.00015 0.00002 0.00003 0.00007 0.00003 0.00005 0.00002 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00004 0.00001 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 2.06630 2.06846 2.06875 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 1.94516 1.93670 1.94016 1.88085 1.88100 1.87710 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 3.13537 -3.11757 0.02066 -0.06813 3.05996 3.04291 -0.11219 -1.45571 0.67757 2.70409 1.48852 -2.66139 -0.63487 -0.10718 3.04903 -3.05877 0.09744 0.00149 -3.13761 -3.13583 0.00825 0.00084 -3.13712 3.13871 0.00074 -3.13500 0.00243 3.13816 -0.00338 -1.08382 3.08667 1.00583 3.07040 0.95770 -1.12314 1.05881 -1.05388 -3.13473 3.13328 -1.01856 1.00341 -1.03553 1.09581 3.11778 1.00583 3.13718 -1.12404 -0.00317 3.13619 -3.13946 -0.00010 -3.13447 0.01058 0.00022 -3.13791 3.14140 -1.04555 1.04262 1.01410 3.11034 -1.08468 -1.01204 1.08419 -3.11082 3.13906 -0.00216 0.00028 -3.14093 -0.00055 -3.14082 3.13753 -0.00274 -0.00061 3.14106 3.14061 -0.00091 0.00077 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002956 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.594132e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8595502936 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 -0.0362069520 0.000000 6.266624 0.000000 6.322076 2.256159 0.000000 2.301183 4.607345 4.149291 0.000000 2.283110 4.339625 5.040214 2.354105 0.000000 4.492112 4.158105 2.660182 2.214784 4.187209 0.000000 4.212874 2.224529 2.335025 2.383815 2.706672 2.413156 0.000000 3.445240 5.799914 6.922725 4.454021 2.496202 6.295760 4.699774 0.000000 2.821834 5.282299 6.341192 3.725066 1.460596 5.640995 4.022548 1.533443 0.000000 2.824650 5.723728 4.773653 1.415285 3.682074 2.244283 3.538882 5.606822 4.952940 0.000000 4.499444 5.041691 6.386572 4.848798 3.064796 6.276287 4.425186 1.531890 2.565385 6.088308 0.000000 4.174049 5.488980 4.035665 2.260782 4.592962 1.389661 3.541564 6.625824 5.985168 1.402894 6.857244 0.000000 3.614240 3.446686 2.756114 1.393401 2.877132 1.358559 1.311839 5.028134 4.328687 2.279606 5.031762 2.260462 0.000000 1.216960 5.054278 5.182606 1.449887 1.343103 3.629893 3.011220 3.237220 2.437056 2.523765 3.970825 3.656668 2.555551 0.000000 2.891415 7.081531 6.152840 2.570350 4.482798 3.566432 4.873401 6.115891 5.526631 1.391201 6.832623 2.427785 3.652127 3.163458 0.000000 5.248865 6.676587 4.949964 3.591069 5.942225 2.525174 4.864299 7.912042 7.304938 2.443176 8.168897 1.387461 3.618615 4.918702 2.852325 0.000000 5.525411 6.152216 7.425478 5.993334 4.470994 7.328070 5.662534 2.550036 3.928360 7.096553 1.531043 7.843458 6.194697 5.171652 7.736903 9.074453 0.000000 4.271557 8.026086 6.771642 3.761164 5.839973 4.112013 5.887093 7.478111 6.920677 2.379969 8.138027 2.745952 4.592081 4.538656 1.396626 2.430298 8.973612 0.000000 5.263753 7.860041 6.275517 4.157450 6.452750 3.721731 5.889736 8.267815 7.691764 2.771777 8.726138 2.373591 4.585775 5.254954 2.443157 1.394617 9.572934 1.398840 0.000000 5.573115 1.348043 1.229273 3.614785 4.006455 2.828775 1.368467 5.817265 5.223271 4.561683 5.276189 4.184188 2.303531 4.377174 5.946343 5.337400 6.405505 6.792319 6.545773 0.000000 7.682307 1.436560 2.635810 5.916273 5.774957 5.094275 3.549857 7.132505 6.675997 6.918859 6.235738 6.478535 4.653085 6.468872 8.302017 7.528035 7.207592 9.135398 8.806217 2.357525 0.000000 4.178492 6.698315 7.955916 5.459154 3.415850 7.362648 5.727974 1.096918 2.145334 6.574133 2.163329 7.654491 6.084987 4.155207 6.969876 8.925748 2.789962 8.335932 9.209577 6.820513 7.994213 0.000000 2.958071 6.280352 7.091191 4.204333 2.742877 6.117784 4.900170 1.095525 2.148772 5.162412 2.167575 6.254662 4.967367 3.016355 5.504924 7.453566 2.782632 6.822054 7.680630 6.089928 7.635330 1.757877 0.000000 2.546106 6.204428 7.095493 4.003326 2.077292 6.087681 4.767020 2.167492 1.091080 5.043836 3.501477 6.221513 4.855060 2.592448 5.370789 7.464090 4.713503 6.756752 7.674674 6.035266 7.611752 2.445103 2.484795 0.000000 3.799672 5.059104 6.423844 4.402955 2.064703 6.112406 4.204762 2.171578 1.093617 5.710524 2.805874 6.624608 4.766154 3.270510 6.394873 7.977352 4.235182 7.776677 8.468611 5.241920 6.376830 2.510352 3.062080 1.767520 0.000000 5.182678 4.822226 6.487899 5.406487 3.409432 6.724479 4.610751 2.158162 2.794390 6.738957 1.097407 7.443171 5.433175 4.546572 7.570866 8.796971 2.162688 8.896929 9.438983 5.313068 5.927468 2.505675 3.068151 3.774195 2.588642 0.000000 4.261935 4.194943 5.371451 4.127474 2.722697 5.320106 3.508184 2.159537 2.790364 5.366415 1.095574 5.986807 4.128540 3.530964 6.248812 7.293273 2.158952 7.497984 7.952346 4.311670 5.407248 3.065908 2.523974 3.798353 3.114448 1.753545 0.000000 3.156838 3.319139 4.173523 2.456580 1.021903 3.791477 1.864197 3.040282 2.172587 3.871269 3.120390 4.493549 2.433738 2.026256 4.911885 5.879787 4.561388 6.189398 6.596077 3.068642 4.753788 3.996811 3.418718 2.978341 2.390617 3.292783 2.539550 0.000000 2.304172 7.508901 6.860306 2.902737 4.302750 4.394715 5.286376 5.659134 5.106634 2.151480 6.575097 3.407691 4.196839 2.972355 1.078060 3.930360 7.447911 2.170648 3.427271 6.489005 8.813091 6.400581 4.991694 4.781559 6.036989 7.337899 6.150725 4.933343 0.000000 6.248995 6.824317 4.856153 4.414446 6.726828 2.858835 5.270993 8.735756 8.134873 3.425694 8.858143 2.157099 4.145774 5.811520 3.935319 1.083037 9.747033 3.420150 2.169410 5.478972 7.490673 9.778101 8.325395 8.371298 8.740803 9.439733 7.918016 6.533593 5.013329 0.000000 6.366837 5.988826 7.341844 6.519435 5.122072 7.578244 5.847733 3.503120 4.740956 7.638048 2.182668 8.226155 6.505943 5.875093 8.394589 9.444799 1.093436 9.584062 10.056670 6.374279 6.873208 3.792739 3.789583 5.625211 4.918110 2.506079 2.501555 5.012189 8.214841 10.021146 0.000000 5.271036 6.596601 7.572448 5.827320 4.639279 7.178531 5.831900 2.813355 4.242620 6.768060 2.177483 7.541154 6.152003 5.063977 7.286790 8.685098 1.094584 8.454698 9.083650 6.646983 7.688516 3.152947 2.600055 4.910620 4.785088 3.078195 2.521231 4.837774 6.984125 9.383716 1.767502 0.000000 6.048882 7.019203 8.410944 6.804144 5.080597 8.284582 6.563873 2.815191 4.249946 7.912177 2.180085 8.754187 7.104332 5.827216 8.459301 9.993620 1.094736 9.728754 10.422346 7.345113 8.069225 2.609292 3.136247 4.896428 4.463451 2.528077 3.076751 5.280075 8.059942 10.711434 1.767727 1.766126 0.000000 4.778995 9.064804 7.853855 4.682614 6.597041 5.193834 6.899413 8.062392 7.548834 3.362679 8.839268 3.829354 5.620428 5.263941 2.140167 3.404306 9.610606 1.083476 2.149115 7.850402 10.199468 8.840614 7.334165 7.261480 8.447669 9.636947 8.279819 7.051696 2.490516 4.308264 10.282429 9.031660 10.301795 0.000000 6.286174 8.802252 7.087799 5.239082 7.535529 4.644187 6.901474 9.322540 8.765453 3.855071 9.777330 3.360737 5.609647 6.329853 3.415996 2.145097 10.580171 2.152335 1.083448 7.469782 9.673066 10.255091 8.702516 8.721944 9.547671 10.505487 8.994938 7.672722 4.314124 2.495755 11.048431 10.050077 11.434530 2.467568 0.000000 8.040161 2.088996 2.632739 6.187216 6.271437 5.151972 3.914718 7.513049 7.221562 7.081695 6.512489 6.523756 4.883704 6.849214 8.462854 7.479092 7.312729 9.209968 8.788188 2.662987 1.091658 8.417431 7.911854 8.185541 7.040178 6.322136 5.606859 5.272227 9.036627 7.353792 6.879622 7.698270 8.240599 10.280324 9.604870 0.000000 8.187080 2.018628 3.694638 6.623299 6.120200 6.046523 4.242295 7.211299 6.818128 7.733676 6.218526 7.414883 5.454222 6.985631 9.097303 8.522746 7.140694 10.013520 9.768239 3.233499 1.088210 7.969508 7.835525 7.790294 6.376325 5.740168 5.525455 5.111519 9.522979 8.535857 6.732404 7.752509 7.911649 11.062137 10.665987 1.791477 0.000000 8.070717 2.089023 2.629855 6.188101 6.248438 5.150804 3.912801 7.861696 7.233632 7.084336 7.099598 6.524750 4.882515 6.857579 8.466262 7.479575 8.163768 9.212747 8.789784 2.660984 1.091635 8.731976 8.354819 8.089568 6.912509 6.788386 6.269975 5.242799 9.041542 7.352851 7.893434 8.626283 9.017035 10.283685 9.606228 1.777418 1.791568 0.000000 5.465445 3.911920 1.987458 3.169418 4.921298 1.015143 2.685908 6.995985 6.367219 3.241313 6.799070 2.187195 2.053702 4.535201 4.524569 2.964871 7.820645 4.921910 4.307401 2.575722 4.595471 8.072126 6.892667 6.901907 6.731790 7.162943 5.786688 4.362869 5.392314 2.924216 7.943599 7.725376 8.814812 6.002954 5.100434 4.552562 5.623259 4.550510 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317886 0.2313167 0.1487209 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 -989.399116009277 -989.399116009 1 9.853592633739e+02 -5.683182873707e+03 2.020601150982e+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 7.60D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.34D-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= 1.78D-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. 275.217 29.014 233.152 -16.835 8.001 136.075 374.365 39.942 352.552 -36.465 16.329 203.997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28844.600S Tue Mar 15 20:17:16 2022 -19.16883 -19.11178 -19.10167 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31935 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18575 -10.16801 -10.16642 -10.15867 -1.11782 -1.08518 -1.05255 -1.02253 -0.95021 -0.93443 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55919 -0.55034 -0.54877 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46340 -0.45988 -0.45459 -0.44994 -0.43874 -0.43593 -0.42597 -0.42287 -0.41459 -0.39253 -0.38827 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30820 -0.29118 -0.27990 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04110 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07198 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10240 0.11019 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13426 0.13664 0.13895 0.14318 0.14350 0.14989 0.15071 0.15593 0.15776 0.16038 0.16375 0.16819 0.16847 0.17193 0.17409 0.17781 0.17945 0.18595 0.18821 0.19127 0.19337 0.19633 0.19691 0.19953 0.20305 0.20439 0.20824 0.21106 0.21232 0.21673 0.22192 0.22345 0.22706 0.22993 0.23253 0.23345 0.24187 0.24349 0.24803 0.25074 0.25420 0.25692 0.25848 0.26233 0.26481 0.26568 0.26769 0.27710 0.27986 0.28390 0.28820 0.29138 0.29253 0.29838 0.30096 0.30476 0.30927 0.31285 0.31346 0.31903 0.32262 0.32679 0.32936 0.33298 0.33992 0.34207 0.34722 0.35137 0.35678 0.35830 0.36330 0.37394 0.38571 0.39740 0.39984 0.40374 0.41130 0.41932 0.42610 0.42711 0.43464 0.44038 0.44527 0.44927 0.45602 0.46430 0.46935 0.47856 0.48916 0.49710 0.50581 0.51501 0.51816 0.51880 0.52932 0.53163 0.53650 0.53723 0.54574 0.55540 0.56335 0.56839 0.57236 0.57297 0.57766 0.58668 0.59112 0.60081 0.60462 0.60953 0.61519 0.63185 0.63287 0.64148 0.64196 0.64809 0.65436 0.65990 0.66431 0.66747 0.67907 0.68651 0.69076 0.69656 0.69968 0.70280 0.70839 0.71083 0.71777 0.72481 0.72791 0.73681 0.73991 0.74696 0.75128 0.75273 0.76267 0.76731 0.77255 0.77616 0.79203 0.79599 0.81404 0.82486 0.83255 0.84216 0.85647 0.85862 0.86659 0.88394 0.88978 0.89947 0.90383 0.91923 0.91993 0.92782 0.93397 0.95101 0.95616 0.96798 0.97653 0.98538 0.99016 0.99832 0.99969 1.00720 1.01510 1.01593 1.02518 1.03459 1.05294 1.06059 1.06886 1.07485 1.07824 1.08425 1.09099 1.10640 1.11696 1.12396 1.12414 1.13873 1.14536 1.15398 1.16232 1.16743 1.17495 1.18375 1.20680 1.21800 1.23085 1.25510 1.25746 1.27991 1.28628 1.29435 1.30514 1.31475 1.33351 1.34893 1.36763 1.37088 1.37568 1.38697 1.40251 1.41697 1.42626 1.43415 1.45099 1.46563 1.46684 1.49281 1.50474 1.50800 1.52056 1.52980 1.53700 1.54355 1.54780 1.54834 1.55601 1.55956 1.56719 1.56876 1.57224 1.58521 1.58769 1.60448 1.61309 1.62291 1.62641 1.63574 1.64921 1.65370 1.66186 1.67045 1.67906 1.68300 1.69303 1.70175 1.70563 1.71305 1.72430 1.73267 1.73759 1.73967 1.74807 1.75964 1.76715 1.78350 1.79748 1.80602 1.81766 1.83215 1.84279 1.86126 1.86830 1.87101 1.87442 1.88567 1.89165 1.89394 1.89761 1.91487 1.91728 1.93527 1.94512 1.95111 1.97885 1.98544 2.00582 2.01301 2.02620 2.03882 2.05407 2.06858 2.08826 2.09982 2.10497 2.10798 2.12261 2.12695 2.14989 2.17228 2.18003 2.19350 2.19953 2.20336 2.21775 2.22729 2.23861 2.26914 2.27646 2.30929 2.31837 2.32660 2.33941 2.36067 2.38765 2.39394 2.40465 2.41846 2.42248 2.43221 2.44187 2.46082 2.46906 2.48272 2.49355 2.51475 2.52072 2.52842 2.53237 2.53711 2.54279 2.54466 2.56064 2.58069 2.59043 2.60671 2.61110 2.62178 2.63183 2.63881 2.65782 2.67048 2.67486 2.69191 2.70322 2.71291 2.71754 2.72179 2.72696 2.73411 2.74138 2.75937 2.76299 2.77430 2.78737 2.79282 2.80812 2.81105 2.81456 2.82076 2.82682 2.84507 2.85406 2.85811 2.86519 2.87386 2.88516 2.89165 2.90992 2.91689 2.92753 2.93438 2.95081 2.95733 2.98449 2.99877 3.00370 3.00645 3.03455 3.04289 3.04813 3.06278 3.07167 3.11613 3.14164 3.20249 3.21805 3.24775 3.26060 3.31231 3.32133 3.35800 3.36130 3.36872 3.40499 3.41854 3.43974 3.46517 3.49454 3.52716 3.54629 3.56757 3.61405 3.63635 3.64367 3.67161 3.71362 3.75412 3.76978 3.78533 3.81160 3.82331 3.82432 3.84658 3.85962 3.87430 3.89374 3.89515 3.92337 3.94429 3.96478 3.97045 4.03014 4.04069 4.06417 4.09625 4.12094 4.12897 4.21359 4.21813 4.34869 4.46833 4.70384 4.78088 4.83628 4.89448 4.95114 4.98187 5.04535 5.08887 5.09311 5.17473 5.27524 5.33738 5.34761 5.44524 5.71355 5.83293 5.89761 23.61637 23.82334 23.85726 23.87473 23.88668 23.90729 23.91206 23.92899 23.94564 23.96224 23.97654 24.05756 24.09271 24.18107 35.52119 35.64035 35.69784 35.72885 49.92571 50.01186 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 -0.335041 -0.082808 -0.320892 -0.194607 -0.237464 -0.289288 -0.587533 -0.043409 -0.268337 1.075689 -0.152094 0.380842 0.360863 -0.023379 -0.546678 -0.673972 -0.580953 -0.442745 -0.187303 0.108385 -0.083858 0.133530 0.160305 0.178491 0.152115 0.134064 0.155593 0.402637 0.170898 0.120638 0.137782 0.135663 0.132243 0.132365 0.131159 0.157056 0.156241 0.156537 0.377262 -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 -0.335041 -0.082808 -0.320892 -0.194607 0.165173 0.087975 -0.587533 0.250426 0.062269 1.075689 0.137563 0.380842 0.360863 -0.023379 -0.375781 -0.553334 -0.175264 -0.310380 -0.056144 0.108385 0.385976 -0.00000 1.22028797e-03 6.40814092e-01 1.41073105e-01 2.75216993e+02 2.90137660e+01 2.33151673e+02 -1.68354965e+01 8.00074800e+00 1.36074830e+02 -2.8336 -0.8928 -0.0005 -0.0001 0.0005 2.0473 12.6785 26.5647 51.9270 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 12.6133 26.5560 51.9269 55.8402 74.2657 80.5461 92.5642 100.3149 125.4340 135.7524 158.7840 164.8198 218.8079 246.0620 250.1323 262.1060 271.5860 300.2075 308.5625 329.0300 350.3290 397.7831 414.6366 418.9720 432.3695 533.9059 556.5518 575.1371 634.2843 652.9528 666.7299 708.7451 735.8401 744.6166 748.1920 754.1170 759.9253 767.5303 783.4195 802.3966 806.6746 856.0012 866.5689 867.4373 893.9930 941.8261 952.0889 964.2739 985.9132 991.3719 998.7224 1039.1289 1047.2990 1070.9932 1106.4337 1131.8226 1139.0891 1154.0585 1173.7625 1175.0839 1188.1931 1209.0648 1215.6311 1238.5646 1267.1956 1272.3217 1293.9206 1302.5929 1330.3827 1337.6235 1353.4921 1358.0466 1396.7871 1399.2597 1406.5701 1414.9519 1416.5041 1474.8870 1484.1531 1487.1446 1488.7413 1497.4546 1498.9674 1499.1886 1501.3322 1510.0003 1511.1396 1605.6069 1638.3390 1645.8878 1664.4927 1686.3224 1777.6001 3003.2693 3011.8760 3016.0981 3033.7036 3040.6832 3043.7142 3061.2577 3079.1415 3083.6544 3101.3308 3111.1429 3147.7831 3172.6149 3185.5547 3196.3755 3252.3897 3370.0802 3536.5333 3.9489 4.2854 4.8698 6.4180 4.7462 1.8179 4.3861 4.1185 2.9539 2.6601 1.4885 3.6361 5.4934 2.6608 1.8045 2.4389 5.7320 4.2615 3.8007 4.3026 6.8546 5.1380 5.8551 3.8858 3.2977 2.7324 6.3918 4.0372 6.5538 6.4811 1.1246 3.2646 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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 4.705E-9 7.672E-6 0.3182292 0.3381712 -989.0609449 -989.0600007 -989.1319522 9.3441131,-4.052456,-5.2916571,-1.2374841,-2.0836075,0.2598389 C01 [X(C14H18N4O3)] 0.0809732 0.6272834 0.1746559 -0.8896133 -0.0968812 -0.0059887 -0.2625216 -1.1655045 -0.1472879 0.0218913 -0.1384667 -0.3802203 -1.7771295 -0.9293908 -0.0219318 -0.6113152 -0.9965269 -0.0749364 0.0368144 -0.049326 -0.3080741 -0.8034622 0.2210543 0.1041687 -0.1495903 -1.3289787 -0.1879781 0.0184398 -0.2744089 -0.4226817 -1.1448128 0.2857649 0.1482616 0.1153396 -1.4846675 -0.2810111 0.1557891 -0.3671908 -0.1745443 -1.3559863 0.3041021 0.0491984 0.181555 -0.7471717 -0.0099494 0.2574047 -0.05962 -0.448803 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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 15-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 CONF41 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 1687.8595502936 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 -0.0362069520 0.000000 6.266624 0.000000 6.322076 2.256159 0.000000 2.301183 4.607345 4.149291 0.000000 2.283110 4.339625 5.040214 2.354105 0.000000 4.492112 4.158105 2.660182 2.214784 4.187209 0.000000 4.212874 2.224529 2.335025 2.383815 2.706672 2.413156 0.000000 3.445240 5.799914 6.922725 4.454021 2.496202 6.295760 4.699774 0.000000 2.821834 5.282299 6.341192 3.725066 1.460596 5.640995 4.022548 1.533443 0.000000 2.824650 5.723728 4.773653 1.415285 3.682074 2.244283 3.538882 5.606822 4.952940 0.000000 4.499444 5.041691 6.386572 4.848798 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0.000000 5.263753 7.860041 6.275517 4.157450 6.452750 3.721731 5.889736 8.267815 7.691764 2.771777 8.726138 2.373591 4.585775 5.254954 2.443157 1.394617 9.572934 1.398840 0.000000 5.573115 1.348043 1.229273 3.614785 4.006455 2.828775 1.368467 5.817265 5.223271 4.561683 5.276189 4.184188 2.303531 4.377174 5.946343 5.337400 6.405505 6.792319 6.545773 0.000000 7.682307 1.436560 2.635810 5.916273 5.774957 5.094275 3.549857 7.132505 6.675997 6.918859 6.235738 6.478535 4.653085 6.468872 8.302017 7.528035 7.207592 9.135398 8.806217 2.357525 0.000000 4.178492 6.698315 7.955916 5.459154 3.415850 7.362648 5.727974 1.096918 2.145334 6.574133 2.163329 7.654491 6.084987 4.155207 6.969876 8.925748 2.789962 8.335932 9.209577 6.820513 7.994213 0.000000 2.958071 6.280352 7.091191 4.204333 2.742877 6.117784 4.900170 1.095525 2.148772 5.162412 2.167575 6.254662 4.967367 3.016355 5.504924 7.453566 2.782632 6.822054 7.680630 6.089928 7.635330 1.757877 0.000000 2.546106 6.204428 7.095493 4.003326 2.077292 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1.091635 8.731976 8.354819 8.089568 6.912509 6.788386 6.269975 5.242799 9.041542 7.352851 7.893434 8.626283 9.017035 10.283685 9.606228 1.777418 1.791568 0.000000 5.465445 3.911920 1.987458 3.169418 4.921298 1.015143 2.685908 6.995985 6.367219 3.241313 6.799070 2.187195 2.053702 4.535201 4.524569 2.964871 7.820645 4.921910 4.307401 2.575722 4.595471 8.072126 6.892667 6.901907 6.731790 7.162943 5.786688 4.362869 5.392314 2.924216 7.943599 7.725376 8.814812 6.002954 5.100434 4.552562 5.623259 4.550510 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317886 0.2313167 0.1487209 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 -989.399116009341 -989.399116009 1 9.853592634089e+02 -5.683182870363e+03 2.020601147604e+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. PT236.700S Tue Mar 15 20:17:51 2022 -19.16884 -19.11178 -19.10167 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31935 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18575 -10.16801 -10.16642 -10.15867 -1.11782 -1.08518 -1.05255 -1.02253 -0.95021 -0.93443 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55919 -0.55034 -0.54877 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46340 -0.45988 -0.45459 -0.44994 -0.43874 -0.43593 -0.42597 -0.42287 -0.41459 -0.39253 -0.38827 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30820 -0.29118 -0.27990 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04110 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07198 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10240 0.11019 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13426 0.13664 0.13895 0.14318 0.14350 0.14989 0.15071 0.15593 0.15776 0.16038 0.16375 0.16819 0.16847 0.17193 0.17409 0.17781 0.17945 0.18595 0.18821 0.19127 0.19337 0.19633 0.19691 0.19953 0.20305 0.20439 0.20824 0.21106 0.21232 0.21673 0.22192 0.22345 0.22706 0.22993 0.23253 0.23345 0.24187 0.24349 0.24803 0.25074 0.25420 0.25692 0.25848 0.26233 0.26481 0.26568 0.26769 0.27710 0.27986 0.28390 0.28820 0.29138 0.29253 0.29838 0.30096 0.30476 0.30927 0.31285 0.31346 0.31903 0.32262 0.32679 0.32936 0.33298 0.33992 0.34207 0.34722 0.35137 0.35678 0.35830 0.36330 0.37394 0.38571 0.39740 0.39984 0.40374 0.41130 0.41932 0.42610 0.42711 0.43464 0.44038 0.44527 0.44927 0.45602 0.46430 0.46935 0.47856 0.48916 0.49710 0.50581 0.51501 0.51816 0.51880 0.52932 0.53163 0.53650 0.53723 0.54574 0.55540 0.56335 0.56839 0.57236 0.57297 0.57766 0.58668 0.59112 0.60081 0.60462 0.60953 0.61519 0.63185 0.63287 0.64148 0.64196 0.64809 0.65436 0.65990 0.66431 0.66747 0.67907 0.68651 0.69076 0.69656 0.69968 0.70280 0.70839 0.71083 0.71777 0.72481 0.72791 0.73681 0.73991 0.74696 0.75128 0.75273 0.76267 0.76731 0.77255 0.77616 0.79203 0.79599 0.81404 0.82486 0.83255 0.84216 0.85647 0.85862 0.86659 0.88394 0.88978 0.89947 0.90383 0.91923 0.91993 0.92782 0.93397 0.95101 0.95616 0.96798 0.97653 0.98538 0.99016 0.99832 0.99969 1.00720 1.01510 1.01593 1.02518 1.03459 1.05294 1.06059 1.06886 1.07485 1.07824 1.08425 1.09099 1.10640 1.11696 1.12396 1.12414 1.13873 1.14536 1.15398 1.16232 1.16742 1.17495 1.18375 1.20680 1.21800 1.23085 1.25510 1.25746 1.27991 1.28628 1.29435 1.30514 1.31475 1.33351 1.34893 1.36763 1.37088 1.37568 1.38697 1.40251 1.41697 1.42626 1.43415 1.45099 1.46563 1.46684 1.49281 1.50474 1.50800 1.52056 1.52980 1.53700 1.54355 1.54780 1.54834 1.55601 1.55956 1.56719 1.56876 1.57224 1.58521 1.58769 1.60448 1.61309 1.62291 1.62641 1.63574 1.64921 1.65370 1.66186 1.67045 1.67906 1.68300 1.69303 1.70175 1.70563 1.71305 1.72430 1.73267 1.73759 1.73967 1.74807 1.75964 1.76715 1.78350 1.79748 1.80602 1.81766 1.83215 1.84279 1.86126 1.86830 1.87101 1.87442 1.88567 1.89165 1.89394 1.89761 1.91487 1.91728 1.93527 1.94512 1.95111 1.97885 1.98544 2.00582 2.01301 2.02620 2.03882 2.05407 2.06858 2.08826 2.09982 2.10497 2.10798 2.12261 2.12695 2.14989 2.17228 2.18003 2.19350 2.19953 2.20336 2.21775 2.22729 2.23861 2.26914 2.27646 2.30929 2.31837 2.32660 2.33941 2.36067 2.38765 2.39394 2.40465 2.41846 2.42248 2.43221 2.44187 2.46082 2.46906 2.48272 2.49355 2.51475 2.52072 2.52842 2.53237 2.53711 2.54279 2.54466 2.56064 2.58069 2.59043 2.60671 2.61110 2.62178 2.63183 2.63881 2.65782 2.67048 2.67486 2.69191 2.70322 2.71291 2.71754 2.72179 2.72696 2.73411 2.74138 2.75937 2.76299 2.77430 2.78737 2.79282 2.80812 2.81105 2.81456 2.82076 2.82682 2.84507 2.85406 2.85811 2.86519 2.87386 2.88516 2.89165 2.90992 2.91689 2.92753 2.93438 2.95081 2.95733 2.98449 2.99877 3.00370 3.00645 3.03455 3.04289 3.04813 3.06278 3.07167 3.11613 3.14164 3.20249 3.21805 3.24775 3.26060 3.31231 3.32133 3.35800 3.36130 3.36872 3.40499 3.41854 3.43974 3.46517 3.49454 3.52716 3.54629 3.56757 3.61405 3.63635 3.64367 3.67161 3.71362 3.75412 3.76978 3.78533 3.81160 3.82331 3.82432 3.84658 3.85962 3.87430 3.89374 3.89515 3.92337 3.94429 3.96478 3.97045 4.03014 4.04069 4.06417 4.09625 4.12094 4.12897 4.21359 4.21813 4.34869 4.46833 4.70384 4.78088 4.83628 4.89448 4.95114 4.98187 5.04535 5.08887 5.09311 5.17473 5.27524 5.33738 5.34761 5.44524 5.71355 5.83293 5.89761 23.61637 23.82334 23.85726 23.87473 23.88668 23.90729 23.91206 23.92899 23.94564 23.96224 23.97654 24.05756 24.09271 24.18107 35.52119 35.64035 35.69784 35.72885 49.92571 50.01186 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 -0.335040 -0.082809 -0.320891 -0.194607 -0.237464 -0.289288 -0.587533 -0.043409 -0.268337 1.075690 -0.152094 0.380842 0.360863 -0.023379 -0.546678 -0.673972 -0.580953 -0.442744 -0.187302 0.108385 -0.083858 0.133530 0.160305 0.178491 0.152115 0.134064 0.155593 0.402637 0.170898 0.120638 0.137782 0.135663 0.132243 0.132365 0.131159 0.157056 0.156241 0.156537 0.377263 -0.00000 0.0031 1.6288 0.3586 1.6678 -107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836 12.1954 -5.5666 -6.6289 0.7569 -4.1803 -0.1836 -25.6224 65.0018 -10.3115 33.2282 12.1987 6.1258 16.2844 11.5661 -4.1097 2.8047 -5401.9099 -3557.6625 -599.7996 65.9982 -138.4827 219.1791 -28.8814 -3.1042 18.4843 -1379.4713 -1105.6941 -706.9776 41.7215 -26.2533 -4.0532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 15-Mar-2022 0 Wavefunction benomyl CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=8.832e-09 Dipole=0.0809677,0.627281,0.174655 Quadrupole=9.3441134,-4.052432,-5.2916814,-1.2374709,-2.0835972,0.2598481 PG=C01[X(C14H18N4O3)] 0 -0.5200131305 -2.6041874871 -0.8607774242 0 2.5312275021 2.8058898108 -0.0291737203 0 0.4367091757 3.5116279951 0.4237967734 0 -0.7895998727 -0.3667578818 -0.3952919979 0 1.3121048396 -1.2476121895 -0.9858386152 0 -1.4585542945 1.6580369356 0.2030155332 0 0.8950684788 1.3083144039 -0.1988235388 0 2.7863475229 -2.9881270598 0.0281830608 0 2.2608003769 -2.3259905689 -1.2512010626 0 -2.1923772862 -0.4211610468 -0.2156086341 0 3.5640529189 -2.0329741673 0.9389761014 0 -2.6005790057 0.8674143976 0.1599646854 0 -0.3594206479 0.9313044971 -0.1278114536 0 0.0146992239 -1.5152495375 -0.7644025804 0 -3.1206366563 -1.4487959437 -0.348809823 0 -3.9287834484 1.1782809494 0.4135064878 0 4.069033368 -2.7122185178 2.2147952794 0 -4.4583984027 -1.1385922915 -0.0943869859 0 -4.8593734633 0.1481493138 0.2801368104 0 1.2032562644 2.609206028 0.0934156955 0 2.9910806506 4.1379993073 0.2496179023 0 3.4300844034 -3.8277806386 -0.2613218502 0 1.9372501265 -3.4174135686 0.5712506771 0 1.7659780346 -3.0655959032 -1.8825413427 0 3.0863434151 -1.8920813415 -1.8223405936 0 4.4129280792 -1.6148590943 0.3831954213 0 2.9257899521 -1.1835636406 1.2061920019 0 1.6336856077 -0.2971286351 -0.7923107978 0 -2.80711901 -2.4400412202 -0.6340338276 0 -4.2248309469 2.1793622313 0.701883671 0 4.6205949571 -2.0126129944 2.8487782012 0 3.235875883 -3.1101079575 2.8027125014 0 4.7361920907 -3.5478506266 1.9801348839 0 -5.2020880694 -1.9206946577 -0.1901033262 0 -5.906783847 0.3501615566 0.4698266943 0 2.7555202511 4.4202557988 1.2775088332 0 4.0684459529 4.1079276013 0.0993467324 0 2.5292359264 4.8559491164 -0.4307601425 0 -1.3492651628 2.6397843327 0.4369879345 Gaussian 16 15-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=checkguess=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 CONF41 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 1687.8595502936 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 -0.0362069520 0.000000 6.266624 0.000000 6.322076 2.256159 0.000000 2.301183 4.607345 4.149291 0.000000 2.283110 4.339625 5.040214 2.354105 0.000000 4.492112 4.158105 2.660182 2.214784 4.187209 0.000000 4.212874 2.224529 2.335025 2.383815 2.706672 2.413156 0.000000 3.445240 5.799914 6.922725 4.454021 2.496202 6.295760 4.699774 0.000000 2.821834 5.282299 6.341192 3.725066 1.460596 5.640995 4.022548 1.533443 0.000000 2.824650 5.723728 4.773653 1.415285 3.682074 2.244283 3.538882 5.606822 4.952940 0.000000 4.499444 5.041691 6.386572 4.848798 3.064796 6.276287 4.425186 1.531890 2.565385 6.088308 0.000000 4.174049 5.488980 4.035665 2.260782 4.592962 1.389661 3.541564 6.625824 5.985168 1.402894 6.857244 0.000000 3.614240 3.446686 2.756114 1.393401 2.877132 1.358559 1.311839 5.028134 4.328687 2.279606 5.031762 2.260462 0.000000 1.216960 5.054278 5.182606 1.449887 1.343103 3.629893 3.011220 3.237220 2.437056 2.523765 3.970825 3.656668 2.555551 0.000000 2.891415 7.081531 6.152840 2.570350 4.482798 3.566432 4.873401 6.115891 5.526631 1.391201 6.832623 2.427785 3.652127 3.163458 0.000000 5.248865 6.676587 4.949964 3.591069 5.942225 2.525174 4.864299 7.912042 7.304938 2.443176 8.168897 1.387461 3.618615 4.918702 2.852325 0.000000 5.525411 6.152216 7.425478 5.993334 4.470994 7.328070 5.662534 2.550036 3.928360 7.096553 1.531043 7.843458 6.194697 5.171652 7.736903 9.074453 0.000000 4.271557 8.026086 6.771642 3.761164 5.839973 4.112013 5.887093 7.478111 6.920677 2.379969 8.138027 2.745952 4.592081 4.538656 1.396626 2.430298 8.973612 0.000000 5.263753 7.860041 6.275517 4.157450 6.452750 3.721731 5.889736 8.267815 7.691764 2.771777 8.726138 2.373591 4.585775 5.254954 2.443157 1.394617 9.572934 1.398840 0.000000 5.573115 1.348043 1.229273 3.614785 4.006455 2.828775 1.368467 5.817265 5.223271 4.561683 5.276189 4.184188 2.303531 4.377174 5.946343 5.337400 6.405505 6.792319 6.545773 0.000000 7.682307 1.436560 2.635810 5.916273 5.774957 5.094275 3.549857 7.132505 6.675997 6.918859 6.235738 6.478535 4.653085 6.468872 8.302017 7.528035 7.207592 9.135398 8.806217 2.357525 0.000000 4.178492 6.698315 7.955916 5.459154 3.415850 7.362648 5.727974 1.096918 2.145334 6.574133 2.163329 7.654491 6.084987 4.155207 6.969876 8.925748 2.789962 8.335932 9.209577 6.820513 7.994213 0.000000 2.958071 6.280352 7.091191 4.204333 2.742877 6.117784 4.900170 1.095525 2.148772 5.162412 2.167575 6.254662 4.967367 3.016355 5.504924 7.453566 2.782632 6.822054 7.680630 6.089928 7.635330 1.757877 0.000000 2.546106 6.204428 7.095493 4.003326 2.077292 6.087681 4.767020 2.167492 1.091080 5.043836 3.501477 6.221513 4.855060 2.592448 5.370789 7.464090 4.713503 6.756752 7.674674 6.035266 7.611752 2.445103 2.484795 0.000000 3.799672 5.059104 6.423844 4.402955 2.064703 6.112406 4.204762 2.171578 1.093617 5.710524 2.805874 6.624608 4.766154 3.270510 6.394873 7.977352 4.235182 7.776677 8.468611 5.241920 6.376830 2.510352 3.062080 1.767520 0.000000 5.182678 4.822226 6.487899 5.406487 3.409432 6.724479 4.610751 2.158162 2.794390 6.738957 1.097407 7.443171 5.433175 4.546572 7.570866 8.796971 2.162688 8.896929 9.438983 5.313068 5.927468 2.505675 3.068151 3.774195 2.588642 0.000000 4.261935 4.194943 5.371451 4.127474 2.722697 5.320106 3.508184 2.159537 2.790364 5.366415 1.095574 5.986807 4.128540 3.530964 6.248812 7.293273 2.158952 7.497984 7.952346 4.311670 5.407248 3.065908 2.523974 3.798353 3.114448 1.753545 0.000000 3.156838 3.319139 4.173523 2.456580 1.021903 3.791477 1.864197 3.040282 2.172587 3.871269 3.120390 4.493549 2.433738 2.026256 4.911885 5.879787 4.561388 6.189398 6.596077 3.068642 4.753788 3.996811 3.418718 2.978341 2.390617 3.292783 2.539550 0.000000 2.304172 7.508901 6.860306 2.902737 4.302750 4.394715 5.286376 5.659134 5.106634 2.151480 6.575097 3.407691 4.196839 2.972355 1.078060 3.930360 7.447911 2.170648 3.427271 6.489005 8.813091 6.400581 4.991694 4.781559 6.036989 7.337899 6.150725 4.933343 0.000000 6.248995 6.824317 4.856153 4.414446 6.726828 2.858835 5.270993 8.735756 8.134873 3.425694 8.858143 2.157099 4.145774 5.811520 3.935319 1.083037 9.747033 3.420150 2.169410 5.478972 7.490673 9.778101 8.325395 8.371298 8.740803 9.439733 7.918016 6.533593 5.013329 0.000000 6.366837 5.988826 7.341844 6.519435 5.122072 7.578244 5.847733 3.503120 4.740956 7.638048 2.182668 8.226155 6.505943 5.875093 8.394589 9.444799 1.093436 9.584062 10.056670 6.374279 6.873208 3.792739 3.789583 5.625211 4.918110 2.506079 2.501555 5.012189 8.214841 10.021146 0.000000 5.271036 6.596601 7.572448 5.827320 4.639279 7.178531 5.831900 2.813355 4.242620 6.768060 2.177483 7.541154 6.152003 5.063977 7.286790 8.685098 1.094584 8.454698 9.083650 6.646983 7.688516 3.152947 2.600055 4.910620 4.785088 3.078195 2.521231 4.837774 6.984125 9.383716 1.767502 0.000000 6.048882 7.019203 8.410944 6.804144 5.080597 8.284582 6.563873 2.815191 4.249946 7.912177 2.180085 8.754187 7.104332 5.827216 8.459301 9.993620 1.094736 9.728754 10.422346 7.345113 8.069225 2.609292 3.136247 4.896428 4.463451 2.528077 3.076751 5.280075 8.059942 10.711434 1.767727 1.766126 0.000000 4.778995 9.064804 7.853855 4.682614 6.597041 5.193834 6.899413 8.062392 7.548834 3.362679 8.839268 3.829354 5.620428 5.263941 2.140167 3.404306 9.610606 1.083476 2.149115 7.850402 10.199468 8.840614 7.334165 7.261480 8.447669 9.636947 8.279819 7.051696 2.490516 4.308264 10.282429 9.031660 10.301795 0.000000 6.286174 8.802252 7.087799 5.239082 7.535529 4.644187 6.901474 9.322540 8.765453 3.855071 9.777330 3.360737 5.609647 6.329853 3.415996 2.145097 10.580171 2.152335 1.083448 7.469782 9.673066 10.255091 8.702516 8.721944 9.547671 10.505487 8.994938 7.672722 4.314124 2.495755 11.048431 10.050077 11.434530 2.467568 0.000000 8.040161 2.088996 2.632739 6.187216 6.271437 5.151972 3.914718 7.513049 7.221562 7.081695 6.512489 6.523756 4.883704 6.849214 8.462854 7.479092 7.312729 9.209968 8.788188 2.662987 1.091658 8.417431 7.911854 8.185541 7.040178 6.322136 5.606859 5.272227 9.036627 7.353792 6.879622 7.698270 8.240599 10.280324 9.604870 0.000000 8.187080 2.018628 3.694638 6.623299 6.120200 6.046523 4.242295 7.211299 6.818128 7.733676 6.218526 7.414883 5.454222 6.985631 9.097303 8.522746 7.140694 10.013520 9.768239 3.233499 1.088210 7.969508 7.835525 7.790294 6.376325 5.740168 5.525455 5.111519 9.522979 8.535857 6.732404 7.752509 7.911649 11.062137 10.665987 1.791477 0.000000 8.070717 2.089023 2.629855 6.188101 6.248438 5.150804 3.912801 7.861696 7.233632 7.084336 7.099598 6.524750 4.882515 6.857579 8.466262 7.479575 8.163768 9.212747 8.789784 2.660984 1.091635 8.731976 8.354819 8.089568 6.912509 6.788386 6.269975 5.242799 9.041542 7.352851 7.893434 8.626283 9.017035 10.283685 9.606228 1.777418 1.791568 0.000000 5.465445 3.911920 1.987458 3.169418 4.921298 1.015143 2.685908 6.995985 6.367219 3.241313 6.799070 2.187195 2.053702 4.535201 4.524569 2.964871 7.820645 4.921910 4.307401 2.575722 4.595471 8.072126 6.892667 6.901907 6.731790 7.162943 5.786688 4.362869 5.392314 2.924216 7.943599 7.725376 8.814812 6.002954 5.100434 4.552562 5.623259 4.550510 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317886 0.2313167 0.1487209 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 -989.399116009340 -989.399116009 1 9.853592634089e+02 -5.683182870363e+03 2.020601147604e+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 4.5700 271.30 0.3697 0.000 76 79 0.13913 77 78 0.67560 -989.231171183 2 Singlet-A 4.9431 250.82 0.0282 0.000 76 78 -0.41704 77 78 0.11359 77 79 0.53553 3 Singlet-A 5.1013 243.05 0.0140 0.000 74 78 0.59945 74 80 0.13661 75 78 -0.19875 76 78 -0.18652 77 79 -0.13793 4 Singlet-A 5.1836 239.18 0.0934 0.000 74 78 0.28360 75 78 0.12104 76 78 0.46523 76 80 0.14862 77 79 0.28777 77 80 0.25686 5 Singlet-A 5.4478 227.59 0.0390 0.000 74 78 0.13212 75 78 0.60410 77 80 -0.29444 6 Singlet-A 5.5293 224.23 0.0001 0.000 77 81 0.68341 77 84 -0.11069 7 Singlet-A 5.5991 221.43 0.2667 0.000 75 78 0.18422 76 78 -0.16256 76 79 -0.41032 77 79 -0.24976 77 80 0.41814 8 Singlet-A 5.7008 217.48 0.0003 0.000 73 78 0.61931 73 79 0.25400 75 79 -0.11230 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66581 77 83 0.10919 77 84 -0.17294 10 Singlet-A 5.9914 206.94 0.1720 0.000 72 78 -0.10191 73 78 0.16485 75 78 0.13278 75 79 0.34724 76 78 -0.11527 76 79 0.45860 77 80 0.26470 PT12810.300S Tue Mar 15 20:44:48 2022 -19.16884 -19.11178 -19.10167 -14.39814 -14.38444 -14.33806 -14.31470 -10.32656 -10.31935 -10.31927 -10.23821 -10.23648 -10.22655 -10.20863 -10.19646 -10.18965 -10.18919 -10.18575 -10.16801 -10.16642 -10.15867 -1.11782 -1.08518 -1.05255 -1.02253 -0.95021 -0.93443 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73083 -0.69735 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57492 -0.55919 -0.55034 -0.54877 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46340 -0.45988 -0.45459 -0.44994 -0.43874 -0.43593 -0.42597 -0.42287 -0.41459 -0.39253 -0.38827 -0.37537 -0.37484 -0.37117 -0.37005 -0.35334 -0.34122 -0.33642 -0.33222 -0.32971 -0.31243 -0.30820 -0.29118 -0.27990 -0.26965 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01728 0.02253 0.02545 0.03692 0.03750 0.04110 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06881 0.07198 0.07572 0.07786 0.08042 0.08316 0.08936 0.09534 0.09801 0.10240 0.11019 0.11290 0.11392 0.11652 0.12517 0.12715 0.12991 0.13426 0.13664 0.13895 0.14318 0.14350 0.14989 0.15071 0.15593 0.15776 0.16038 0.16375 0.16819 0.16847 0.17193 0.17409 0.17781 0.17945 0.18595 0.18821 0.19127 0.19337 0.19633 0.19691 0.19953 0.20305 0.20439 0.20824 0.21106 0.21232 0.21673 0.22192 0.22345 0.22706 0.22993 0.23253 0.23345 0.24187 0.24349 0.24803 0.25074 0.25420 0.25692 0.25848 0.26233 0.26481 0.26568 0.26769 0.27710 0.27986 0.28390 0.28820 0.29138 0.29253 0.29838 0.30096 0.30476 0.30927 0.31285 0.31346 0.31903 0.32262 0.32679 0.32936 0.33298 0.33992 0.34207 0.34722 0.35137 0.35678 0.35830 0.36330 0.37394 0.38571 0.39740 0.39984 0.40374 0.41130 0.41932 0.42610 0.42711 0.43464 0.44038 0.44527 0.44927 0.45602 0.46430 0.46935 0.47856 0.48916 0.49710 0.50581 0.51501 0.51816 0.51880 0.52932 0.53163 0.53650 0.53723 0.54574 0.55540 0.56335 0.56839 0.57236 0.57297 0.57766 0.58668 0.59112 0.60081 0.60462 0.60953 0.61519 0.63185 0.63287 0.64148 0.64196 0.64809 0.65436 0.65990 0.66431 0.66747 0.67907 0.68651 0.69076 0.69656 0.69968 0.70280 0.70839 0.71083 0.71777 0.72481 0.72791 0.73681 0.73991 0.74696 0.75128 0.75273 0.76267 0.76731 0.77255 0.77616 0.79203 0.79599 0.81404 0.82486 0.83255 0.84216 0.85647 0.85862 0.86659 0.88394 0.88978 0.89947 0.90383 0.91923 0.91993 0.92782 0.93397 0.95101 0.95616 0.96798 0.97653 0.98538 0.99016 0.99832 0.99969 1.00720 1.01510 1.01593 1.02518 1.03459 1.05294 1.06059 1.06886 1.07485 1.07824 1.08425 1.09099 1.10640 1.11696 1.12396 1.12414 1.13873 1.14536 1.15398 1.16232 1.16742 1.17495 1.18375 1.20680 1.21800 1.23085 1.25510 1.25746 1.27991 1.28628 1.29435 1.30514 1.31475 1.33351 1.34893 1.36763 1.37088 1.37568 1.38697 1.40251 1.41697 1.42626 1.43415 1.45099 1.46563 1.46684 1.49281 1.50474 1.50800 1.52056 1.52980 1.53700 1.54355 1.54780 1.54834 1.55601 1.55956 1.56719 1.56876 1.57224 1.58521 1.58769 1.60448 1.61309 1.62291 1.62641 1.63574 1.64921 1.65370 1.66186 1.67045 1.67906 1.68300 1.69303 1.70175 1.70563 1.71305 1.72430 1.73267 1.73759 1.73967 1.74807 1.75964 1.76715 1.78350 1.79748 1.80602 1.81766 1.83215 1.84279 1.86126 1.86830 1.87101 1.87442 1.88567 1.89165 1.89394 1.89761 1.91487 1.91728 1.93527 1.94512 1.95111 1.97885 1.98544 2.00582 2.01301 2.02620 2.03882 2.05407 2.06858 2.08826 2.09982 2.10497 2.10798 2.12261 2.12695 2.14989 2.17228 2.18003 2.19350 2.19953 2.20336 2.21775 2.22729 2.23861 2.26914 2.27646 2.30929 2.31837 2.32660 2.33941 2.36067 2.38765 2.39394 2.40465 2.41846 2.42248 2.43221 2.44187 2.46082 2.46906 2.48272 2.49355 2.51475 2.52072 2.52842 2.53237 2.53711 2.54279 2.54466 2.56064 2.58069 2.59043 2.60671 2.61110 2.62178 2.63183 2.63881 2.65782 2.67048 2.67486 2.69191 2.70322 2.71291 2.71754 2.72179 2.72696 2.73411 2.74138 2.75937 2.76299 2.77430 2.78737 2.79282 2.80812 2.81105 2.81456 2.82076 2.82682 2.84507 2.85406 2.85811 2.86519 2.87386 2.88516 2.89165 2.90992 2.91689 2.92753 2.93438 2.95081 2.95733 2.98449 2.99877 3.00370 3.00645 3.03455 3.04289 3.04813 3.06278 3.07167 3.11613 3.14164 3.20249 3.21805 3.24775 3.26060 3.31231 3.32133 3.35800 3.36130 3.36872 3.40499 3.41854 3.43974 3.46517 3.49454 3.52716 3.54629 3.56757 3.61405 3.63635 3.64367 3.67161 3.71362 3.75412 3.76978 3.78533 3.81160 3.82331 3.82432 3.84658 3.85962 3.87430 3.89374 3.89515 3.92337 3.94429 3.96478 3.97045 4.03014 4.04069 4.06417 4.09625 4.12094 4.12897 4.21359 4.21813 4.34869 4.46833 4.70384 4.78088 4.83628 4.89448 4.95114 4.98187 5.04535 5.08887 5.09311 5.17473 5.27524 5.33738 5.34761 5.44524 5.71355 5.83293 5.89761 23.61637 23.82334 23.85726 23.87473 23.88668 23.90729 23.91206 23.92899 23.94564 23.96224 23.97654 24.05756 24.09271 24.18107 35.52119 35.64035 35.69784 35.72885 49.92571 50.01186 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 -0.335040 -0.082809 -0.320891 -0.194607 -0.237464 -0.289288 -0.587533 -0.043409 -0.268337 1.075689 -0.152094 0.380842 0.360863 -0.023379 -0.546678 -0.673972 -0.580953 -0.442744 -0.187302 0.108385 -0.083858 0.133530 0.160305 0.178491 0.152115 0.134064 0.155593 0.402637 0.170898 0.120638 0.137782 0.135663 0.132243 0.132365 0.131159 0.157056 0.156241 0.156537 0.377263 -0.00000 0.0031 1.6288 0.3586 1.6678 -107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836 12.1954 -5.5666 -6.6289 0.7569 -4.1803 -0.1836 -25.6224 65.0018 -10.3115 33.2282 12.1987 6.1258 16.2844 11.5661 -4.1097 2.8047 -5401.9099 -3557.6625 -599.7996 65.9982 -138.4827 219.1791 -28.8814 -3.1042 18.4843 -1379.4713 -1105.6941 -706.9776 41.7215 -26.2533 -4.0532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 15-Mar-2022 0 Electronic spectrum benomyl CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=8.632e-09 PG=C01 [X(C14H18N4O3)] 0 -0.5200131305 -2.6041874871 -0.8607774242 0 2.5312275021 2.8058898108 -0.0291737203 0 0.4367091757 3.5116279951 0.4237967734 0 -0.7895998727 -0.3667578818 -0.3952919979 0 1.3121048396 -1.2476121895 -0.9858386152 0 -1.4585542945 1.6580369356 0.2030155332 0 0.8950684788 1.3083144039 -0.1988235388 0 2.7863475229 -2.9881270598 0.0281830608 0 2.2608003769 -2.3259905689 -1.2512010626 0 -2.1923772862 -0.4211610468 -0.2156086341 0 3.5640529189 -2.0329741673 0.9389761014 0 -2.6005790057 0.8674143976 0.1599646854 0 -0.3594206479 0.9313044971 -0.1278114536 0 0.0146992239 -1.5152495375 -0.7644025804 0 -3.1206366563 -1.4487959437 -0.348809823 0 -3.9287834484 1.1782809494 0.4135064878 0 4.069033368 -2.7122185178 2.2147952794 0 -4.4583984027 -1.1385922915 -0.0943869859 0 -4.8593734633 0.1481493138 0.2801368104 0 1.2032562644 2.609206028 0.0934156955 0 2.9910806506 4.1379993073 0.2496179023 0 3.4300844034 -3.8277806386 -0.2613218502 0 1.9372501265 -3.4174135686 0.5712506771 0 1.7659780346 -3.0655959032 -1.8825413427 0 3.0863434151 -1.8920813415 -1.8223405936 0 4.4129280792 -1.6148590943 0.3831954213 0 2.9257899521 -1.1835636406 1.2061920019 0 1.6336856077 -0.2971286351 -0.7923107978 0 -2.80711901 -2.4400412202 -0.6340338276 0 -4.2248309469 2.1793622313 0.701883671 0 4.6205949571 -2.0126129944 2.8487782012 0 3.235875883 -3.1101079575 2.8027125014 0 4.7361920907 -3.5478506266 1.9801348839 0 -5.2020880694 -1.9206946577 -0.1901033262 0 -5.906783847 0.3501615566 0.4698266943 0 2.7555202511 4.4202557988 1.2775088332 0 4.0684459529 4.1079276013 0.0993467324 0 2.5292359264 4.8559491164 -0.4307601425 0 -1.3492651628 2.6397843327 0.4369879345 Gaussian 16 15-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=checkguess=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 CONF41 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 1687.8595502936 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 -0.0362069520 0.000000 6.266624 0.000000 6.322076 2.256159 0.000000 2.301183 4.607345 4.149291 0.000000 2.283110 4.339625 5.040214 2.354105 0.000000 4.492112 4.158105 2.660182 2.214784 4.187209 0.000000 4.212874 2.224529 2.335025 2.383815 2.706672 2.413156 0.000000 3.445240 5.799914 6.922725 4.454021 2.496202 6.295760 4.699774 0.000000 2.821834 5.282299 6.341192 3.725066 1.460596 5.640995 4.022548 1.533443 0.000000 2.824650 5.723728 4.773653 1.415285 3.682074 2.244283 3.538882 5.606822 4.952940 0.000000 4.499444 5.041691 6.386572 4.848798 3.064796 6.276287 4.425186 1.531890 2.565385 6.088308 0.000000 4.174049 5.488980 4.035665 2.260782 4.592962 1.389661 3.541564 6.625824 5.985168 1.402894 6.857244 0.000000 3.614240 3.446686 2.756114 1.393401 2.877132 1.358559 1.311839 5.028134 4.328687 2.279606 5.031762 2.260462 0.000000 1.216960 5.054278 5.182606 1.449887 1.343103 3.629893 3.011220 3.237220 2.437056 2.523765 3.970825 3.656668 2.555551 0.000000 2.891415 7.081531 6.152840 2.570350 4.482798 3.566432 4.873401 6.115891 5.526631 1.391201 6.832623 2.427785 3.652127 3.163458 0.000000 5.248865 6.676587 4.949964 3.591069 5.942225 2.525174 4.864299 7.912042 7.304938 2.443176 8.168897 1.387461 3.618615 4.918702 2.852325 0.000000 5.525411 6.152216 7.425478 5.993334 4.470994 7.328070 5.662534 2.550036 3.928360 7.096553 1.531043 7.843458 6.194697 5.171652 7.736903 9.074453 0.000000 4.271557 8.026086 6.771642 3.761164 5.839973 4.112013 5.887093 7.478111 6.920677 2.379969 8.138027 2.745952 4.592081 4.538656 1.396626 2.430298 8.973612 0.000000 5.263753 7.860041 6.275517 4.157450 6.452750 3.721731 5.889736 8.267815 7.691764 2.771777 8.726138 2.373591 4.585775 5.254954 2.443157 1.394617 9.572934 1.398840 0.000000 5.573115 1.348043 1.229273 3.614785 4.006455 2.828775 1.368467 5.817265 5.223271 4.561683 5.276189 4.184188 2.303531 4.377174 5.946343 5.337400 6.405505 6.792319 6.545773 0.000000 7.682307 1.436560 2.635810 5.916273 5.774957 5.094275 3.549857 7.132505 6.675997 6.918859 6.235738 6.478535 4.653085 6.468872 8.302017 7.528035 7.207592 9.135398 8.806217 2.357525 0.000000 4.178492 6.698315 7.955916 5.459154 3.415850 7.362648 5.727974 1.096918 2.145334 6.574133 2.163329 7.654491 6.084987 4.155207 6.969876 8.925748 2.789962 8.335932 9.209577 6.820513 7.994213 0.000000 2.958071 6.280352 7.091191 4.204333 2.742877 6.117784 4.900170 1.095525 2.148772 5.162412 2.167575 6.254662 4.967367 3.016355 5.504924 7.453566 2.782632 6.822054 7.680630 6.089928 7.635330 1.757877 0.000000 2.546106 6.204428 7.095493 4.003326 2.077292 6.087681 4.767020 2.167492 1.091080 5.043836 3.501477 6.221513 4.855060 2.592448 5.370789 7.464090 4.713503 6.756752 7.674674 6.035266 7.611752 2.445103 2.484795 0.000000 3.799672 5.059104 6.423844 4.402955 2.064703 6.112406 4.204762 2.171578 1.093617 5.710524 2.805874 6.624608 4.766154 3.270510 6.394873 7.977352 4.235182 7.776677 8.468611 5.241920 6.376830 2.510352 3.062080 1.767520 0.000000 5.182678 4.822226 6.487899 5.406487 3.409432 6.724479 4.610751 2.158162 2.794390 6.738957 1.097407 7.443171 5.433175 4.546572 7.570866 8.796971 2.162688 8.896929 9.438983 5.313068 5.927468 2.505675 3.068151 3.774195 2.588642 0.000000 4.261935 4.194943 5.371451 4.127474 2.722697 5.320106 3.508184 2.159537 2.790364 5.366415 1.095574 5.986807 4.128540 3.530964 6.248812 7.293273 2.158952 7.497984 7.952346 4.311670 5.407248 3.065908 2.523974 3.798353 3.114448 1.753545 0.000000 3.156838 3.319139 4.173523 2.456580 1.021903 3.791477 1.864197 3.040282 2.172587 3.871269 3.120390 4.493549 2.433738 2.026256 4.911885 5.879787 4.561388 6.189398 6.596077 3.068642 4.753788 3.996811 3.418718 2.978341 2.390617 3.292783 2.539550 0.000000 2.304172 7.508901 6.860306 2.902737 4.302750 4.394715 5.286376 5.659134 5.106634 2.151480 6.575097 3.407691 4.196839 2.972355 1.078060 3.930360 7.447911 2.170648 3.427271 6.489005 8.813091 6.400581 4.991694 4.781559 6.036989 7.337899 6.150725 4.933343 0.000000 6.248995 6.824317 4.856153 4.414446 6.726828 2.858835 5.270993 8.735756 8.134873 3.425694 8.858143 2.157099 4.145774 5.811520 3.935319 1.083037 9.747033 3.420150 2.169410 5.478972 7.490673 9.778101 8.325395 8.371298 8.740803 9.439733 7.918016 6.533593 5.013329 0.000000 6.366837 5.988826 7.341844 6.519435 5.122072 7.578244 5.847733 3.503120 4.740956 7.638048 2.182668 8.226155 6.505943 5.875093 8.394589 9.444799 1.093436 9.584062 10.056670 6.374279 6.873208 3.792739 3.789583 5.625211 4.918110 2.506079 2.501555 5.012189 8.214841 10.021146 0.000000 5.271036 6.596601 7.572448 5.827320 4.639279 7.178531 5.831900 2.813355 4.242620 6.768060 2.177483 7.541154 6.152003 5.063977 7.286790 8.685098 1.094584 8.454698 9.083650 6.646983 7.688516 3.152947 2.600055 4.910620 4.785088 3.078195 2.521231 4.837774 6.984125 9.383716 1.767502 0.000000 6.048882 7.019203 8.410944 6.804144 5.080597 8.284582 6.563873 2.815191 4.249946 7.912177 2.180085 8.754187 7.104332 5.827216 8.459301 9.993620 1.094736 9.728754 10.422346 7.345113 8.069225 2.609292 3.136247 4.896428 4.463451 2.528077 3.076751 5.280075 8.059942 10.711434 1.767727 1.766126 0.000000 4.778995 9.064804 7.853855 4.682614 6.597041 5.193834 6.899413 8.062392 7.548834 3.362679 8.839268 3.829354 5.620428 5.263941 2.140167 3.404306 9.610606 1.083476 2.149115 7.850402 10.199468 8.840614 7.334165 7.261480 8.447669 9.636947 8.279819 7.051696 2.490516 4.308264 10.282429 9.031660 10.301795 0.000000 6.286174 8.802252 7.087799 5.239082 7.535529 4.644187 6.901474 9.322540 8.765453 3.855071 9.777330 3.360737 5.609647 6.329853 3.415996 2.145097 10.580171 2.152335 1.083448 7.469782 9.673066 10.255091 8.702516 8.721944 9.547671 10.505487 8.994938 7.672722 4.314124 2.495755 11.048431 10.050077 11.434530 2.467568 0.000000 8.040161 2.088996 2.632739 6.187216 6.271437 5.151972 3.914718 7.513049 7.221562 7.081695 6.512489 6.523756 4.883704 6.849214 8.462854 7.479092 7.312729 9.209968 8.788188 2.662987 1.091658 8.417431 7.911854 8.185541 7.040178 6.322136 5.606859 5.272227 9.036627 7.353792 6.879622 7.698270 8.240599 10.280324 9.604870 0.000000 8.187080 2.018628 3.694638 6.623299 6.120200 6.046523 4.242295 7.211299 6.818128 7.733676 6.218526 7.414883 5.454222 6.985631 9.097303 8.522746 7.140694 10.013520 9.768239 3.233499 1.088210 7.969508 7.835525 7.790294 6.376325 5.740168 5.525455 5.111519 9.522979 8.535857 6.732404 7.752509 7.911649 11.062137 10.665987 1.791477 0.000000 8.070717 2.089023 2.629855 6.188101 6.248438 5.150804 3.912801 7.861696 7.233632 7.084336 7.099598 6.524750 4.882515 6.857579 8.466262 7.479575 8.163768 9.212747 8.789784 2.660984 1.091635 8.731976 8.354819 8.089568 6.912509 6.788386 6.269975 5.242799 9.041542 7.352851 7.893434 8.626283 9.017035 10.283685 9.606228 1.777418 1.791568 0.000000 5.465445 3.911920 1.987458 3.169418 4.921298 1.015143 2.685908 6.995985 6.367219 3.241313 6.799070 2.187195 2.053702 4.535201 4.524569 2.964871 7.820645 4.921910 4.307401 2.575722 4.595471 8.072126 6.892667 6.901907 6.731790 7.162943 5.786688 4.362869 5.392314 2.924216 7.943599 7.725376 8.814812 6.002954 5.100434 4.552562 5.623259 4.550510 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317886 0.2313167 0.1487209 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 -989.404300838237 -989.468702915896 -0.064402077659 -989.468638649407 0.000064266490 -989.469014158002 -0.000375508596 -989.469067173618 -0.000053015615 -989.469074485676 -0.000007312058 -989.469074996405 -0.000000510730 -989.469075044096 -0.000000047690 -989.469075051585 -0.000000007489 -989.469075052145 -0.000000000560 -989.469075052261 -0.000000000116 -989.469075052 11 9.850552768679e+02 -5.683272398985e+03 2.020924703723e+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. PT10947.100S Tue Mar 15 21:07:53 2022 -19.16862 -19.10946 -19.10058 -14.39628 -14.38200 -14.33717 -14.31258 -10.32264 -10.31628 -10.31619 -10.23578 -10.23408 -10.22419 -10.20738 -10.19445 -10.18778 -10.18731 -10.18385 -10.16724 -10.16591 -10.15787 -1.11373 -1.08139 -1.04860 -1.01831 -0.94751 -0.93096 -0.92169 -0.86382 -0.79854 -0.76888 -0.76502 -0.73906 -0.72883 -0.69495 -0.65733 -0.64731 -0.63250 -0.60411 -0.59539 -0.57418 -0.55699 -0.54759 -0.54623 -0.52469 -0.50945 -0.49188 -0.48544 -0.48110 -0.46863 -0.46206 -0.45820 -0.45315 -0.44934 -0.43716 -0.43486 -0.42543 -0.42196 -0.41356 -0.39198 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34077 -0.33580 -0.33217 -0.32914 -0.31197 -0.30751 -0.29033 -0.27852 -0.26964 -0.25582 -0.23333 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03571 0.03668 0.04091 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06349 0.06758 0.06990 0.07456 0.07613 0.07920 0.08205 0.08776 0.09354 0.09573 0.10018 0.10761 0.11019 0.11164 0.11512 0.12262 0.12570 0.12805 0.13142 0.13373 0.13535 0.14004 0.14138 0.14688 0.14808 0.15268 0.15440 0.15718 0.15925 0.16489 0.16551 0.16801 0.17125 0.17422 0.17530 0.18043 0.18545 0.18661 0.18854 0.19125 0.19216 0.19395 0.19927 0.20023 0.20200 0.20477 0.20637 0.21111 0.21561 0.21741 0.21963 0.22416 0.22594 0.22897 0.23623 0.23792 0.24188 0.24306 0.24572 0.24799 0.25236 0.25445 0.25550 0.25973 0.26123 0.26636 0.27229 0.27604 0.27800 0.28179 0.28285 0.28449 0.29252 0.29326 0.29857 0.30087 0.30251 0.30659 0.30720 0.31198 0.31444 0.31945 0.32203 0.32915 0.33109 0.33508 0.33720 0.34070 0.34345 0.34568 0.34987 0.35452 0.35610 0.36128 0.36640 0.37199 0.37498 0.38122 0.38471 0.38956 0.39490 0.39812 0.40510 0.40858 0.41158 0.41632 0.41945 0.41987 0.42256 0.42512 0.43187 0.43547 0.44042 0.44414 0.44796 0.45056 0.45409 0.46272 0.46626 0.46919 0.47493 0.47534 0.48391 0.49201 0.49908 0.50228 0.50547 0.50930 0.51297 0.51696 0.52154 0.52423 0.52517 0.53236 0.53405 0.53757 0.54338 0.54603 0.55539 0.55974 0.56434 0.56559 0.57012 0.57328 0.57960 0.58398 0.58609 0.58860 0.59248 0.59846 0.60189 0.60379 0.61007 0.61501 0.61532 0.61943 0.62159 0.62575 0.62958 0.63170 0.63647 0.63656 0.64321 0.64680 0.65164 0.65539 0.65975 0.66341 0.66956 0.67670 0.67764 0.68297 0.68738 0.68982 0.69701 0.69961 0.70242 0.71002 0.71141 0.71556 0.71956 0.72458 0.72863 0.73030 0.73636 0.73937 0.74341 0.74564 0.75255 0.75338 0.76022 0.76667 0.77132 0.78065 0.78660 0.78959 0.79390 0.80438 0.80809 0.81165 0.81786 0.82086 0.83293 0.83614 0.84423 0.85059 0.85378 0.85429 0.85959 0.86758 0.87049 0.87540 0.87970 0.88608 0.89638 0.90056 0.90660 0.91782 0.92145 0.92254 0.92919 0.94304 0.95021 0.95803 0.96769 0.97106 0.98001 0.98489 0.99064 0.99326 1.00148 1.00415 1.00977 1.01215 1.02204 1.02315 1.02975 1.03066 1.04252 1.04384 1.04972 1.05537 1.06554 1.07061 1.07393 1.07958 1.08312 1.08737 1.09271 1.10011 1.10247 1.10362 1.10622 1.11156 1.12218 1.12861 1.13098 1.13550 1.14346 1.14818 1.15164 1.15411 1.15784 1.16419 1.17322 1.17479 1.18038 1.18297 1.18468 1.19346 1.20052 1.20275 1.21041 1.21645 1.21883 1.22395 1.22692 1.22910 1.23037 1.23671 1.24158 1.24358 1.25296 1.25919 1.26250 1.27140 1.27179 1.27434 1.27756 1.28397 1.29061 1.29524 1.29686 1.30617 1.31023 1.32013 1.32767 1.33212 1.33612 1.34622 1.34784 1.35126 1.35358 1.35590 1.36325 1.36988 1.37191 1.37433 1.38181 1.38552 1.39136 1.39770 1.40146 1.40494 1.41076 1.41952 1.42718 1.43362 1.43608 1.44137 1.44440 1.45333 1.46312 1.46410 1.47093 1.47368 1.47798 1.48568 1.49004 1.49299 1.49490 1.50535 1.50850 1.52167 1.52667 1.53371 1.53500 1.54694 1.55683 1.56468 1.57354 1.57703 1.59128 1.59350 1.60070 1.61559 1.61936 1.63225 1.63741 1.65101 1.65720 1.66813 1.67687 1.68098 1.69247 1.69903 1.71397 1.71855 1.72701 1.74882 1.76244 1.76740 1.77325 1.78114 1.78790 1.79499 1.80029 1.81696 1.82356 1.83451 1.84679 1.86371 1.87171 1.87918 1.88020 1.89663 1.90371 1.90725 1.91640 1.93245 1.93904 1.94992 1.95425 1.95888 1.96385 1.97840 1.98103 1.98383 1.99336 2.00658 2.01072 2.01302 2.01683 2.02594 2.03010 2.04385 2.04685 2.05235 2.05968 2.07156 2.08431 2.09834 2.10300 2.11008 2.12382 2.12915 2.13191 2.14508 2.16049 2.17957 2.19031 2.19225 2.20998 2.22009 2.23582 2.25733 2.27157 2.27423 2.30228 2.30634 2.32478 2.33148 2.34177 2.35282 2.36784 2.38083 2.39162 2.39702 2.41594 2.42279 2.42820 2.44033 2.46345 2.46844 2.47841 2.50487 2.52516 2.53830 2.54324 2.55978 2.57473 2.58900 2.59416 2.60338 2.61228 2.62137 2.64029 2.67483 2.69722 2.70235 2.71336 2.71568 2.72649 2.73654 2.74945 2.75330 2.76567 2.77274 2.78297 2.79233 2.80300 2.81213 2.82188 2.82581 2.83332 2.83647 2.84976 2.85535 2.86274 2.86838 2.87334 2.88045 2.89194 2.89536 2.89946 2.90379 2.90708 2.91222 2.91967 2.92268 2.93376 2.94104 2.94572 2.96023 2.96275 2.96857 2.97298 2.98342 2.99873 3.00942 3.01379 3.03254 3.04261 3.04694 3.04884 3.06041 3.07501 3.07932 3.08665 3.09137 3.10614 3.12598 3.13548 3.14748 3.15418 3.16698 3.17529 3.18253 3.19348 3.20495 3.20728 3.21301 3.22705 3.23800 3.23865 3.24725 3.25243 3.25450 3.26114 3.27169 3.27774 3.29209 3.29579 3.30989 3.31645 3.32464 3.33393 3.34107 3.34533 3.35107 3.35665 3.36887 3.37412 3.38568 3.39429 3.40661 3.41890 3.43585 3.44044 3.45318 3.46110 3.46687 3.47444 3.49951 3.50654 3.52035 3.52944 3.53308 3.54508 3.55948 3.56840 3.57581 3.58253 3.58878 3.59722 3.61291 3.61743 3.62611 3.62910 3.63112 3.65248 3.65455 3.66201 3.67513 3.68163 3.69011 3.69961 3.70828 3.71264 3.72590 3.73343 3.75382 3.76310 3.78331 3.78586 3.79282 3.80323 3.80922 3.82647 3.83428 3.85040 3.85391 3.86534 3.87223 3.88433 3.89062 3.89566 3.89827 3.90776 3.91436 3.92717 3.95688 3.97038 3.99381 4.00766 4.01850 4.03672 4.04047 4.04680 4.05741 4.08959 4.10481 4.11839 4.12141 4.12932 4.13810 4.14708 4.15306 4.16177 4.17075 4.19756 4.20691 4.21408 4.21949 4.22949 4.23701 4.24216 4.24825 4.27576 4.27892 4.28925 4.29391 4.29475 4.30722 4.31461 4.32033 4.32526 4.33236 4.33853 4.34642 4.35797 4.37188 4.37672 4.38041 4.38514 4.40274 4.41015 4.41240 4.42285 4.43399 4.44417 4.45401 4.46427 4.46645 4.47791 4.48019 4.48885 4.49670 4.50581 4.51370 4.53549 4.54630 4.55256 4.55571 4.57356 4.58117 4.60035 4.60528 4.62204 4.62566 4.63924 4.64922 4.66064 4.66708 4.68598 4.69430 4.70803 4.71912 4.73146 4.74810 4.76113 4.78134 4.78965 4.79510 4.80718 4.82522 4.83374 4.86459 4.87454 4.88318 4.90254 4.96185 4.97255 4.98749 4.99395 5.02453 5.06474 5.07994 5.08637 5.08897 5.11647 5.14463 5.14978 5.15497 5.16735 5.17443 5.21170 5.22163 5.24094 5.27280 5.28833 5.31397 5.32833 5.35407 5.37612 5.38623 5.39244 5.45753 5.47277 5.48472 5.52117 5.54396 5.55866 5.58362 5.59372 5.59734 5.63128 5.66032 5.66783 5.68914 5.70127 5.72324 5.73841 5.74794 5.75677 5.78904 5.79339 5.80075 5.82390 5.83900 5.84918 5.86933 5.89091 5.93873 5.96914 5.98338 6.00166 6.04085 6.08537 6.11616 6.16125 6.25904 6.29983 6.32018 6.33379 6.37082 6.43980 6.48623 6.55401 6.66933 6.73216 6.79943 6.92136 7.01710 7.07042 7.09277 7.10037 7.11800 7.15603 7.17327 7.19210 7.20082 7.21595 7.24237 7.25030 7.25542 7.28145 7.29405 7.31092 7.31377 7.33593 7.35203 7.35941 7.36395 7.37639 7.38282 7.38423 7.40489 7.41996 7.42657 7.47245 7.48339 7.49309 7.50374 7.52619 7.55971 7.57432 7.60742 7.62872 7.64326 7.66409 7.68452 7.71367 7.76297 7.82692 7.84638 7.90425 7.90583 7.93815 7.94055 7.94939 7.95768 7.96824 7.99729 8.02307 8.03753 8.08048 8.10708 8.11286 8.16722 8.18746 8.22065 8.22733 8.24451 8.27382 8.29551 8.35174 8.37467 8.38581 8.42511 8.51252 8.53027 8.56508 8.64970 8.67120 9.37386 10.37581 10.38578 10.42804 10.46913 10.52194 10.59746 10.62048 10.67152 10.73772 10.78106 10.86689 10.96210 11.06002 11.17608 11.19446 11.34033 11.35512 11.53119 11.54157 11.87449 14.38042 14.41234 14.42068 14.46712 14.52506 14.53220 14.55100 14.66456 14.69595 14.80184 14.91413 14.98774 15.08096 15.12440 15.21561 24.10905 24.23809 24.30678 24.37522 24.48166 24.53185 24.93312 25.03124 25.14469 25.19057 25.26382 25.39194 25.42424 25.80104 36.06783 36.18331 36.23358 36.38333 50.22391 50.47409 50.50331 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 -0.755884 -0.487425 -0.703730 -1.039092 -0.694071 -1.003761 -1.094402 -0.049411 0.031010 0.362762 -0.370995 0.181977 1.458955 0.977663 0.064713 0.167671 -0.515958 -0.437026 -0.244869 1.066521 0.009764 0.132800 0.164533 0.148051 0.145038 0.149157 0.198942 0.360724 0.184684 0.145991 0.138838 0.146745 0.144712 0.134386 0.134215 0.152244 0.143604 0.151374 0.299550 -0.00000 0.1275 1.5372 0.3081 1.5729 -108.1779 -126.0042 -126.2771 0.5733 -4.1126 -0.2566 11.9752 -5.8511 -6.1240 0.5733 -4.1126 -0.2566 -21.6614 61.7577 -10.6152 32.2343 12.8524 5.1769 15.8252 11.4869 -4.1069 2.6205 -5417.6283 -3568.5498 -597.8423 62.9520 -134.0900 207.0575 -27.9420 -3.9282 18.5238 -1385.5053 -1103.5910 -705.9325 40.3923 -26.1281 -3.5818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA PAULAPLA 15-Mar-2022 0 Single Point benomyl CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690751 RMSD=5.514e-09 Dipole=0.1256832,0.5854368,0.1562756 Quadrupole=9.1381531,-4.2177566,-4.9203965,-1.3701172,-2.0906046,0.165527 PG=C01 [X(C14H18N4O3)] 0 -0.5200131305 -2.6041874871 -0.8607774242 0 2.5312275021 2.8058898108 -0.0291737203 0 0.4367091757 3.5116279951 0.4237967734 0 -0.7895998727 -0.3667578818 -0.3952919979 0 1.3121048396 -1.2476121895 -0.9858386152 0 -1.4585542945 1.6580369356 0.2030155332 0 0.8950684788 1.3083144039 -0.1988235388 0 2.7863475229 -2.9881270598 0.0281830608 0 2.2608003769 -2.3259905689 -1.2512010626 0 -2.1923772862 -0.4211610468 -0.2156086341 0 3.5640529189 -2.0329741673 0.9389761014 0 -2.6005790057 0.8674143976 0.1599646854 0 -0.3594206479 0.9313044971 -0.1278114536 0 0.0146992239 -1.5152495375 -0.7644025804 0 -3.1206366563 -1.4487959437 -0.348809823 0 -3.9287834484 1.1782809494 0.4135064878 0 4.069033368 -2.7122185178 2.2147952794 0 -4.4583984027 -1.1385922915 -0.0943869859 0 -4.8593734633 0.1481493138 0.2801368104 0 1.2032562644 2.609206028 0.0934156955 0 2.9910806506 4.1379993073 0.2496179023 0 3.4300844034 -3.8277806386 -0.2613218502 0 1.9372501265 -3.4174135686 0.5712506771 0 1.7659780346 -3.0655959032 -1.8825413427 0 3.0863434151 -1.8920813415 -1.8223405936 0 4.4129280792 -1.6148590943 0.3831954213 0 2.9257899521 -1.1835636406 1.2061920019 0 1.6336856077 -0.2971286351 -0.7923107978 0 -2.80711901 -2.4400412202 -0.6340338276 0 -4.2248309469 2.1793622313 0.701883671 0 4.6205949571 -2.0126129944 2.8487782012 0 3.235875883 -3.1101079575 2.8027125014 0 4.7361920907 -3.5478506266 1.9801348839 0 -5.2020880694 -1.9206946577 -0.1901033262 0 -5.906783847 0.3501615566 0.4698266943 0 2.7555202511 4.4202557988 1.2775088332 0 4.0684459529 4.1079276013 0.0993467324 0 2.5292359264 4.8559491164 -0.4307601425 0 -1.3492651628 2.6397843327 0.4369879345