Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1179 gas EM64L-G16RevC.01 21-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045866/Gau-3644.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045866/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1179/opt-b3l #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 pefurazoate CONF1179 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 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 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 -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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3232 1.4294 1.3461 1.3448 1.2012 1.2014 1.4507 1.4578 1.3643 1.4155 1.3752 1.3679 1.2957 1.3703 1.5358 1.5231 1.0943 1.5216 1.093 1.0898 1.4892 1.0941 1.0908 1.09 1.0895 1.0919 1.3547 1.5181 1.0919 1.0904 1.5336 1.0925 1.0936 1.4258 1.0769 1.4973 1.0944 1.0941 1.3589 1.0757 1.079 1.3525 1.0771 1.0771 1.078 1.3272 1.0872 1.0825 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.5251 107.5423 117.698 122.5523 115.6026 125.6508 127.3527 106.6864 105.6803 112.8614 110.3679 108.4083 114.4048 105.7677 104.4007 111.9381 110.9865 108.0002 110.2476 109.3729 106.0881 111.8712 111.7845 107.1671 109.5014 109.3418 107.0075 124.5054 110.8958 124.5479 124.7993 120.8386 114.3318 112.7234 110.5126 111.1653 107.2412 107.5968 107.3608 117.3747 110.1661 132.4494 113.0449 110.3907 104.2036 110.671 110.0904 108.1549 114.5294 110.4055 105.9716 110.2868 109.3824 105.8131 105.991 126.0727 127.9351 114.3066 107.8053 110.3777 107.5475 110.3659 106.0302 105.2283 122.1104 132.6612 111.7006 122.0083 126.2536 105.9513 127.4871 126.5616 110.3481 116.5936 133.0579 110.679 121.4855 127.8342 125.698 116.1232 118.1366 121.0113 121.9342 117.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 6.857 -170.6455 77.7756 -46.7925 -162.7039 -179.2309 -0.2269 -0.0075 -179.8057 -54.156 75.2521 -170.9722 101.9267 -128.6652 -14.8896 -141.6535 95.1293 -21.8162 60.6141 -62.603 -179.5485 -142.2855 39.7123 14.2585 -163.7437 34.8187 -147.0919 -137.9204 40.169 -175.5612 4.4834 -1.5817 178.4629 175.0969 -2.8057 1.2517 -176.6509 -0.3597 177.4348 -0.6956 179.6971 -57.1952 66.4537 -177.6516 175.4984 -60.8527 55.042 61.1744 -175.1766 -59.282 -171.4733 11.0255 -42.8995 139.5994 72.2247 -105.2765 65.1091 -174.9058 -55.7957 -58.9542 61.0309 -179.859 -175.2369 -55.2518 63.8584 -130.2001 51.0671 -5.7008 175.5663 111.2464 -67.4865 0.3568 -179.2628 179.158 -0.4616 52.5632 -72.6342 173.2306 176.9785 51.7811 -62.3541 -63.5098 171.2928 57.1576 -83.9243 156.5692 41.1842 41.3354 -78.171 166.444 157.3133 37.8068 -77.5782 -0.3486 179.645 179.2616 -0.7448 123.0548 -59.3632 -117.294 60.288 -2.06 175.522 1.434 -178.99 -178.6173 0.9587 0.2221 179.9751 -179.7716 -0.0186 177.0012 -1.8855 -0.5368 -179.4235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2369.0847072862 48 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= 688 RedAO= T EigKep= 1.22D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00311 0.00417 0.00487 0.00590 0.00676 0.00843 0.00984 0.01130 0.01273 0.01696 0.01704 0.01758 0.01818 0.02060 0.02115 0.02281 0.02296 0.02386 0.02471 0.02493 0.02555 0.02602 0.02653 0.02772 0.03031 0.03045 0.03063 0.03354 0.03603 0.03703 0.04486 0.04667 0.04842 0.04998 0.05158 0.05196 0.05329 0.05500 0.05532 0.05616 0.05649 0.06094 0.06645 0.07000 0.08215 0.08675 0.09108 0.09650 0.09930 0.11738 0.12129 0.12640 0.13138 0.13234 0.15014 0.15298 0.15858 0.15975 0.16000 0.16000 0.16001 0.16002 0.16006 0.16013 0.16019 0.16041 0.16195 0.19314 0.20347 0.21615 0.21925 0.22104 0.22127 0.22368 0.22853 0.23214 0.23347 0.23785 0.24284 0.24489 0.24905 0.24951 0.25654 0.26044 0.27758 0.28873 0.29405 0.29644 0.30329 0.30567 0.31444 0.32932 0.33735 0.34296 0.34339 0.34366 0.34374 0.34421 0.34481 0.34576 0.34600 0.34640 0.34715 0.34764 0.34829 0.34850 0.34881 0.35174 0.35512 0.35721 0.36112 0.36211 0.36337 0.36348 0.36413 0.36520 0.36742 0.37827 0.39148 0.40372 0.42716 0.44589 0.46759 0.47027 0.48321 0.49763 0.50375 0.51992 0.53617 0.54572 0.55749 0.60429 0.61014 0.65423 0.77737 1.02812 1.04424 -1.33859966e-07 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52788 2.74674 2.58052 2.57706 2.28337 2.28745 2.76643 2.78382 2.59024 2.70421 2.62115 2.61121 2.46925 2.61728 2.91620 2.89089 2.06343 2.89163 2.06752 2.06190 2.82238 2.06610 2.06190 2.06482 2.06429 2.06827 2.57063 2.88173 2.06310 2.06089 2.91992 2.06585 2.07045 2.71005 2.03654 2.84379 2.07256 2.07067 2.58145 2.03354 2.03842 2.56817 2.03802 2.03477 2.03818 2.51510 2.05737 2.04996 2.05318 2.05112 1.86837 2.06491 2.14454 2.02234 2.18948 2.22372 1.86136 1.84483 1.97242 1.93050 1.88368 2.00050 1.85753 1.80619 1.95156 1.92410 1.87418 1.92677 1.92692 1.85732 1.95459 1.93811 1.86465 1.89966 1.91788 1.88768 2.17301 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0.00026 -0.00023 -0.00035 -0.00035 -0.00017 -0.00025 -0.00029 0.00042 0.00033 0.00029 0.00083 0.00076 0.00021 0.00014 -0.00032 -0.00025 -0.00078 -0.00071 -0.00039 -0.00039 -0.00000 -0.00001 0.00036 0.00041 -0.00003 0.00002 0.00005 -0.00000 -0.00005 0.00002 -0.00009 -0.00011 -0.00010 0.00011 0.00009 0.00010 0.00005 0.00003 0.00004 -0.00059 -0.00077 -0.00072 -0.00089 -0.00064 -0.00081 0.00011 0.00008 0.00006 0.00014 0.00011 0.00008 0.00017 0.00014 0.00011 0.00035 0.00030 0.00045 0.00040 0.00047 0.00042 -0.00005 0.00004 0.00000 0.00008 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00008 -0.00007 0.00008 0.00003 -0.00001 -0.00006 -0.00022 -0.00017 -0.00020 -0.00014 -0.00019 -0.00013 0.00003 -0.00004 0.00004 -0.00003 -0.00008 -0.00003 -0.00004 0.00001 0.00005 0.00004 -0.00001 -0.00002 2.52797 2.74669 2.58047 2.57714 2.28331 2.28742 2.76648 2.78386 2.59029 2.70419 2.62114 2.61116 2.46922 2.61725 2.91622 2.89080 2.06343 2.89166 2.06753 2.06189 2.82239 2.06610 2.06189 2.06482 2.06428 2.06827 2.57063 2.88176 2.06309 2.06088 2.91995 2.06586 2.07045 2.71007 2.03656 2.84378 2.07255 2.07066 2.58146 2.03354 2.03845 2.56815 2.03803 2.03477 2.03818 2.51511 2.05737 2.04996 2.05317 2.05116 1.86837 2.06481 2.14446 2.02234 2.18950 2.22374 1.86136 1.84486 1.97242 1.93036 1.88376 2.00050 1.85759 1.80621 1.95161 1.92406 1.87422 1.92674 1.92688 1.85733 1.95452 1.93819 1.86461 1.89972 1.91783 1.88769 2.17307 1.93212 2.17612 2.17789 2.10898 1.99545 1.95177 1.93113 1.93585 1.88167 1.87939 1.88135 2.03529 1.92335 2.32453 1.96553 1.90088 1.80455 1.93897 1.93770 1.91123 1.99829 1.91112 1.85161 1.92202 1.91464 1.86005 1.85354 2.18631 2.24332 1.99046 1.88090 1.92272 1.87845 1.92608 1.85950 1.83952 2.11520 2.32843 1.94724 2.11906 2.21671 1.85498 2.22357 2.20464 1.92452 2.02368 2.33497 1.93132 2.11797 2.23388 2.19822 2.02121 2.06346 2.10979 2.12436 2.04898 0.10790 -2.97039 1.31890 -0.84012 -2.87142 -3.13946 -0.00211 -0.00127 -3.13826 -0.96888 1.30057 -3.01819 1.81889 -2.19484 -0.23042 -2.36652 1.78886 -0.26591 1.10443 -1.02338 -3.07815 -2.53029 0.65563 0.26541 -2.83186 0.61112 -2.57288 -2.37100 0.72819 -3.03862 0.09483 -0.02906 3.10439 3.02993 -0.09273 0.02377 -3.09889 -0.00792 3.11345 -0.01144 3.13598 -1.00586 1.14455 -3.12214 3.04396 -1.08881 0.92769 1.05876 -3.07401 -1.05751 -2.97431 0.23071 -0.71984 2.48519 1.29535 -1.78281 1.07794 -3.10732 -1.02031 -1.07095 1.02697 3.11398 -3.11973 -1.02180 1.06521 -2.31342 0.83363 -0.16372 2.98332 1.90044 -1.23570 0.00443 -3.13149 3.14083 0.00491 0.91294 -1.25515 3.02703 3.05069 0.88260 -1.11841 -1.10115 3.01394 1.01293 -1.49976 2.69919 0.67707 0.66252 -1.42172 2.83935 2.70442 0.62019 -1.40193 -0.00505 3.13463 3.13062 -0.01288 2.15479 -1.01357 -2.04278 1.07205 -0.02025 3.09457 0.02553 -3.12237 -3.10648 0.02881 0.00392 3.13978 -3.13579 0.00006 3.10452 -0.02636 -0.00972 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.001499 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.069541e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3377 1.4535 1.3656 1.3637 1.2083 1.2105 1.4639 1.4731 1.3707 1.431 1.3871 1.3818 1.3067 1.385 1.5432 1.5298 1.0919 1.5302 1.0941 1.0911 1.4935 1.0933 1.0911 1.0927 1.0924 1.0945 1.3603 1.5249 1.0917 1.0906 1.5452 1.0932 1.0956 1.4341 1.0777 1.5049 1.0967 1.0958 1.366 1.0761 1.0787 1.359 1.0785 1.0768 1.0786 1.3309 1.0887 1.0848 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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110.3568 106.5412 105.3964 121.193 133.4084 111.5687 121.4124 127.0087 106.2813 127.3998 126.3188 110.2683 115.9524 133.7786 110.6585 121.3507 127.9898 125.9477 115.8074 118.2278 120.882 121.7178 117.3975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 6.1753 -170.1881 75.5472 -48.1569 -164.5391 -179.8759 -0.1206 -0.0759 -179.8099 -55.5351 74.5021 -172.9446 104.2278 -125.7351 -13.1817 -135.5818 102.5086 -15.2189 63.2553 -58.6543 -176.3818 -145.0226 37.5213 15.1946 -162.2614 35.0329 -147.4006 -135.8035 41.7631 -174.0779 5.456 -1.6649 177.869 173.5815 -5.3369 1.364 -177.5545 -0.4567 178.3874 -0.6523 179.6773 -57.6262 65.5843 -178.8793 174.4001 -62.3894 53.1471 60.6598 -176.1297 -60.5933 -170.3815 13.2629 -41.2028 142.4417 74.2546 -102.101 61.7553 -178.041 -58.4627 -61.3686 58.835 178.4133 -178.7566 -58.5529 61.0253 -132.569 47.746 -9.4064 170.9086 108.8601 -70.8249 0.2565 -179.4234 179.9565 0.2765 52.3088 -71.9148 173.434 174.792 50.5684 -64.0829 -63.0885 172.6878 58.0366 -85.9324 154.6516 38.7927 37.9602 -81.4558 162.6853 154.9544 35.5384 -80.3205 -0.2938 179.5995 179.3721 -0.7345 123.4732 -58.0638 -117.031 61.4319 -1.1493 177.3136 1.4607 -178.8964 -177.9906 1.6523 0.2292 179.898 -179.6656 0.0032 177.8733 -1.513 -0.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0610984344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.522605 0.000000 2.234919 4.982506 0.000000 5.803354 3.297927 4.822837 0.000000 3.599062 3.517931 2.743567 2.275012 0.000000 4.762567 4.975052 4.017585 2.278252 2.335861 0.000000 5.242471 6.831789 4.631111 4.412392 4.156766 2.204719 0.000000 2.347046 4.825868 2.416219 3.519833 1.450711 2.859163 4.188980 0.000000 2.804663 5.369972 3.619625 4.204042 2.488821 4.008905 5.470080 1.535757 0.000000 4.258111 2.423496 3.211919 2.714688 1.457782 3.645621 5.522379 2.489111 2.992446 0.000000 1.323243 5.311571 1.201247 4.668368 2.441844 3.781682 4.543790 1.523133 2.571279 3.135885 0.000000 4.695967 3.708575 3.797841 1.201419 1.364321 1.415462 3.568745 2.468980 3.425515 2.388598 3.575480 0.000000 4.231629 5.577431 4.888151 3.843188 2.975250 3.992520 5.683705 2.533780 1.521633 3.492651 3.910485 3.376727 0.000000 5.261044 1.346148 3.643631 2.957751 2.441361 4.095413 5.824733 3.682843 4.445590 1.489190 4.016657 2.919921 4.914210 0.000000 1.429382 7.457496 2.702747 7.016984 4.805702 5.841424 5.936782 3.691399 4.213042 5.370083 2.366553 5.889210 5.654832 6.161370 0.000000 2.459025 8.191474 3.228468 7.418852 5.391429 5.851880 5.378621 4.353231 5.161244 6.206421 3.109261 6.235213 6.462408 6.850272 1.518145 0.000000 5.466609 2.214657 3.453922 3.727547 3.132440 4.367619 5.677818 4.246198 5.297261 2.603107 4.191175 3.528771 5.946238 1.354703 6.115686 6.603576 0.000000 2.968731 8.893715 4.161688 7.555432 5.718224 5.735112 4.995551 4.545167 5.233485 6.771336 3.718646 6.356082 6.307116 7.570536 2.567082 1.533610 7.458875 0.000000 5.829086 6.005827 5.329943 2.906040 3.584663 1.375154 2.244897 3.977818 4.891710 4.846826 5.000244 2.482652 4.529730 5.296933 6.913130 6.787474 5.606536 6.406731 0.000000 4.392625 5.638332 3.527768 3.478283 2.923033 1.367912 1.295712 3.105447 4.498064 4.255832 3.488115 2.494837 4.849190 4.571888 5.207650 4.928184 4.483365 4.838559 2.200564 0.000000 6.884440 2.214155 4.846707 4.413569 4.383953 5.395943 6.692572 5.607115 6.580749 3.697904 5.615712 4.538482 7.086433 2.220856 7.491131 7.950964 1.425759 8.835114 6.495905 5.589754 0.000000 7.370271 1.344772 5.555128 4.158548 4.505023 5.666062 7.286506 5.829786 6.555727 3.566386 6.114866 4.578380 6.840814 2.170665 8.149976 8.761237 2.218531 9.562898 6.671786 6.156988 1.352483 0.000000 6.037063 7.025224 5.590740 4.136900 4.455842 2.172416 1.370313 4.609940 5.664239 5.812854 5.337478 3.547962 5.504650 6.193342 6.922538 6.500815 6.266172 5.971679 1.358913 2.125177 7.184891 7.566002 0.000000 3.104211 8.244070 3.993736 6.465067 4.908357 4.480531 3.644686 3.848731 4.688648 6.160230 3.453925 5.288782 5.510823 6.967816 3.331696 2.546428 6.934024 1.497311 4.998112 3.622318 8.289296 8.943073 4.516739 0.000000 3.405105 8.271650 4.568468 6.141179 4.778760 4.236651 3.716950 3.653038 4.195344 6.091356 3.757157 5.033741 4.727730 7.081311 4.032622 3.631233 7.279778 2.514448 4.533497 3.736702 8.635910 9.112357 4.200824 1.327178 0.000000 2.644249 5.592601 2.964470 3.674693 2.074777 2.390751 3.395478 1.094305 2.114098 3.392828 2.084825 2.548621 2.726837 4.469222 3.915835 4.246282 4.920908 4.095727 3.293557 2.531846 6.258688 6.539481 3.757069 3.118168 2.743388 0.000000 3.095952 5.042975 3.730935 4.574985 2.818264 4.763689 6.332767 2.180738 1.093017 2.767262 2.849985 3.937802 2.158988 4.210793 4.376351 5.546392 5.140625 5.859538 5.754667 5.254106 6.360983 6.252184 6.589853 5.510148 5.157939 3.039923 0.000000 2.460891 6.408796 3.933747 5.177394 3.400685 4.637195 5.754292 2.140248 1.089817 4.002953 2.758626 4.307947 2.145515 5.420972 3.785329 4.735824 6.160290 4.651269 5.424780 4.926330 7.497072 7.561924 6.012820 4.271092 3.716253 2.403469 1.744299 0.000000 4.967020 2.481290 4.234624 2.686321 2.122714 4.095235 6.157217 3.058981 3.096819 1.094069 3.980536 2.722973 3.182195 2.121904 6.177924 7.089203 3.432852 7.543202 5.106774 4.953959 4.279273 3.800674 6.231081 6.872636 6.620797 3.896150 2.784948 4.171324 0.000000 3.709270 3.078688 2.850756 3.771481 2.062472 4.385396 6.060059 2.504565 2.803380 1.090840 2.749070 3.283031 3.680682 2.117470 4.722530 5.749086 2.985789 6.457986 5.641117 4.785267 4.147028 4.132453 6.497833 6.078626 6.099367 3.568339 2.284388 3.672145 1.756440 0.000000 4.880810 4.778281 5.086969 3.098455 2.736762 3.840198 5.807257 2.857824 2.187461 3.002993 4.296383 2.938398 1.090046 4.313116 6.300230 7.108627 5.461235 7.073743 4.386590 4.894711 6.459956 6.062735 5.539110 6.210160 5.510909 3.188830 2.527039 3.072060 2.448561 3.432539 0.000000 4.826707 6.319080 5.748574 4.795704 3.999884 5.061325 6.695959 3.478909 2.159683 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4.962868 5.498461 6.614045 8.223277 6.836726 7.519970 4.484349 7.118241 5.513578 7.769349 3.188477 9.121656 9.713708 3.304557 10.541056 7.551132 7.128825 2.243035 1.076752 8.457657 9.914516 10.071383 7.541735 7.148008 8.526349 4.512566 5.056303 6.929209 8.476199 8.353722 8.622418 9.982332 9.023449 10.460741 4.340345 11.351392 11.091251 7.626452 6.814113 2.744278 0.000000 6.973001 8.118988 6.568050 5.081342 5.555184 3.245787 2.153114 5.653532 6.646968 6.920959 6.341609 4.599900 6.397903 7.292465 7.786130 7.195190 7.310604 6.489387 2.200711 3.168104 8.194058 8.615126 1.078558 5.009796 4.620232 4.735957 7.603423 6.924994 7.269490 7.613939 6.401816 7.322611 5.576073 8.384205 8.518349 6.706659 8.131621 6.970911 6.785035 7.086471 2.770351 4.186893 8.648450 9.395671 0.000000 3.680679 7.945963 3.831398 6.158753 4.824284 4.014934 2.784571 4.048060 5.174763 6.122412 3.628640 5.006240 5.940053 6.650298 3.859781 2.879663 6.390063 2.208268 4.530701 2.902931 7.666333 8.467687 3.879646 1.088713 2.080234 3.302721 5.982849 4.965615 6.929740 6.193034 6.428713 6.815752 5.477880 4.571386 4.563806 2.565707 3.731761 5.556367 2.532549 3.097945 5.526869 2.754554 8.079153 9.507683 4.436197 0.000000 4.136931 8.049030 4.858631 5.534396 4.565928 3.509288 2.987169 3.695484 4.335361 5.994889 4.137680 4.503315 4.543112 6.895761 4.942771 4.531354 7.084217 3.506721 3.551508 3.174685 8.386383 8.855604 3.201160 2.104820 1.084792 2.629592 5.381866 4.095177 6.476295 6.196058 5.141280 5.305170 3.756495 5.822394 5.384732 4.552465 5.502990 6.535801 4.074858 3.747696 4.251101 3.646150 9.022120 9.824206 3.634396 2.402848 0.000000 3.480109 8.720558 5.012751 6.636195 5.180783 4.896196 4.664647 3.904911 4.074187 6.420531 4.066958 5.546984 4.554751 7.509634 4.151155 3.972024 7.775098 2.801188 5.197117 4.579236 9.173949 9.628143 5.025444 2.114789 1.086494 3.115032 5.021865 3.390125 6.902986 6.314769 5.439316 5.047707 3.960408 5.186274 4.234540 4.434911 4.828159 7.184050 3.509655 2.489825 5.802283 4.717349 9.858367 10.629311 5.486175 3.064262 1.855251 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002289 0.1728725 0.1474610 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= 708 707 707 707 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.3585862977 48 48 48 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 -0.0643695853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.3015197555 48 48 48 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 -0.0610469566 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.7598044790 48 48 48 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 -0.0608740571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.3729307798 48 48 48 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 -0.0616736276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.3098114781 48 48 48 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 -0.0608977366 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.3348276021 48 48 48 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 -0.0612725316 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.8972243825 48 48 48 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 -0.0612725794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.9149509640 48 48 48 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 -0.0614304033 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3287510228 48 48 48 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 -0.0614886061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.6544573258 48 48 48 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 -0.0615174123 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.8172283577 48 48 48 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 -0.0615409755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.9327102954 48 48 48 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 -0.0615488802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.8669005690 48 48 48 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 -0.0615476753 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= 688 RedAO= T EigKep= 1.34D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54990820762 -1164.74591674001 -0.196008532390 -1165.14288378734 -0.396967047329 -1165.22995995357 -0.087076166231 -1165.25457212940 -0.024612175830 -1165.25538059011 -0.000808460715 -1165.25556961791 -0.000189027792 -1165.25558452848 -0.000014910577 -1165.25558543185 -0.000000903370 -1165.25558560306 -0.000000171210 -1165.25558562658 -0.000000023513 -1165.25558562847 -0.000000001891 -1165.25558562878 -0.000000000313 -1165.25558562867 0.000000000112 -1165.25558562884 -0.000000000172 -1165.25558562862 0.000000000218 -1165.25558562876 -0.000000000135 -1165.25558563 17 1.161164455713e+03 -7.455464119970e+03 2.760020469776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. 1.23298118e+00 -1.22497961e+00 1.00916963e+00 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 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 0.004268861 0.002560987 0.012226239 -0.004949629 0.012052250 0.012157114 -0.004765646 -0.003539167 -0.012207722 -0.007851469 0.014555985 -0.003130609 0.000280883 0.000063544 -0.000673330 -0.002792756 0.000549715 0.002095335 0.010561731 -0.008266445 -0.006732711 0.005872689 -0.001850310 0.003188447 -0.000601519 -0.001543575 0.004503689 -0.008155903 -0.000847667 0.003201319 -0.000969912 0.006863001 0.000382680 0.002085449 -0.004696497 0.003130525 0.000370283 0.004035794 0.001757600 0.007448644 -0.007139040 0.006526099 -0.001716085 -0.012484783 0.000103374 -0.000134504 -0.003108819 -0.003546903 0.004218918 -0.006676076 -0.003772011 0.002823775 -0.001137923 0.001155296 0.002662133 0.010950871 0.003217472 -0.008512761 -0.013997438 -0.002577730 0.000172245 -0.003892555 -0.007009783 -0.010122212 0.005618823 -0.010945782 0.010765779 0.006981369 -0.001177538 0.001224381 0.000886237 -0.001845841 0.001106703 0.003135090 0.001490231 -0.001403148 -0.001279163 -0.000835648 -0.000966345 -0.000456964 -0.000783979 0.000641396 -0.001948931 -0.000662343 0.000274234 0.001384035 -0.001334856 0.000574347 -0.001080652 -0.000324260 -0.000890569 0.000499287 -0.001816582 -0.000365136 0.000172248 0.002197943 0.001797415 0.000253326 -0.000697546 -0.001122177 0.002177028 -0.000836902 0.000396154 0.000763022 0.001341553 -0.000813667 0.001697808 -0.000319707 -0.000125720 -0.001703260 0.000166095 0.000932106 -0.000476864 0.001011615 0.001238903 -0.000971955 -0.001041150 -0.000578526 0.000124574 0.001426570 -0.001365756 -0.000056195 0.000239593 -0.000982024 0.000191756 0.001310055 -0.000231766 -0.000145621 -0.000858153 0.000136287 0.000319089 0.000703217 0.000607733 0.000360632 -0.000015444 -0.000749655 0.000114242 -0.001372232 -0.000094552 0.001590202 -0.000724295 -0.000199609 -0.000601013 0.001710995 0.014555985 0.004449987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25915614162 -1165.25916124224 -0.000005100616 -1165.25916122201 0.000000020229 -1165.25916130832 -0.000000086312 -1165.25916131490 -0.000000006576 -1165.25916131641 -0.000000001508 -1165.25916131645 -0.000000000039 -1165.25916131657 -0.000000000129 -1165.25916131654 0.000000000038 -1165.25916131658 -0.000000000042 -1165.25916132 10 1.160514469049e+03 -7.438623992414e+03 2.752045009155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT75790.700S Fri Jan 21 14:43:53 2022 1.23382861e+00 -1.28786901e+00 1.01600506e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2591613 2.31E-9 1.296E-5 -4.8170008,3.2521816,1.5648192,1.4939336,3.9137852,-0.1427674 C01 [X(C18H23N3O4)] -0.0543407 -1.2957772 1.590979 0.000009732 0.000000300 0.000028255 0.000019312 -0.000003874 0.000028319 0.000004627 0.000031934 0.000041061 0.000018904 -0.000008257 0.000012694 0.000011214 -0.000028854 -0.000036766 -0.000007041 -0.000008988 -0.000018018 -0.000032108 0.000010323 0.000011265 -0.000006914 -0.000017711 0.000016314 0.000006456 -0.000000013 -0.000012183 -0.000010313 0.000007787 0.000019492 -0.000020038 0.000021135 -0.000074615 -0.000007436 0.000015882 -0.000004484 0.000003959 -0.000000440 -0.000001185 -0.000013468 -0.000009545 -0.000004551 -0.000000577 -0.000012149 -0.000007513 -0.000005607 -0.000003240 0.000015313 0.000008524 0.000009259 -0.000003492 0.000011273 0.000003703 -0.000003328 -0.000005168 -0.000008708 -0.000003623 0.000020991 0.000022750 0.000013668 -0.000009120 0.000005381 0.000015168 -0.000004775 -0.000016124 -0.000047777 0.000015342 -0.000001932 -0.000002354 -0.000000639 -0.000009616 0.000000829 0.000001843 0.000009370 0.000002764 0.000002627 -0.000006997 0.000004943 -0.000003496 0.000000115 0.000001498 0.000000698 0.000006254 0.000003643 -0.000003761 0.000000154 0.000001255 0.000002356 0.000002418 0.000003646 -0.000002395 0.000004048 0.000004033 -0.000002029 0.000003861 -0.000002707 0.000000024 -0.000001042 0.000003619 0.000002941 -0.000000377 0.000005525 0.000001943 -0.000000842 -0.000003329 -0.000004097 -0.000005749 0.000001137 0.000002720 -0.000000473 -0.000008162 0.000003517 -0.000005697 0.000004458 -0.000001812 0.000000584 0.000004826 0.000000289 0.000002827 -0.000002051 -0.000003115 0.000001693 -0.000005349 -0.000005253 -0.000009645 -0.000004139 -0.000003631 -0.000001372 -0.000000994 -0.000000866 0.000004795 0.000010108 0.000003419 -0.000003919 -0.000002238 0.000000477 0.000000528 -0.000001671 0.000000309 -0.000000019 0.000000132 0.000000161 0.000000483 -0.000003437 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1179 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF1179 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 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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/censo_results/pefurazoate/gas/CONF1179/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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3377 1.4535 1.3656 1.3637 1.2083 1.2105 1.4639 1.4731 1.3707 1.431 1.3871 1.3818 1.3067 1.385 1.5432 1.5298 1.0919 1.5302 1.0941 1.0911 1.4935 1.0933 1.0911 1.0927 1.0924 1.0945 1.3603 1.5249 1.0917 1.0906 1.5452 1.0932 1.0956 1.4341 1.0777 1.5049 1.0967 1.0958 1.366 1.0761 1.0787 1.359 1.0785 1.0768 1.0786 1.3309 1.0887 1.0848 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.5203 107.0498 118.3108 122.8732 115.8715 125.4477 127.4099 106.6478 105.7008 113.0111 110.6095 107.9267 114.6204 106.4288 103.4869 111.8159 110.2429 107.3827 110.3956 110.4043 106.4166 111.9899 111.0453 106.8364 108.8426 109.8864 108.1562 124.5044 110.7055 124.6818 124.7807 120.837 114.333 111.8271 110.6458 110.9159 107.8137 107.6794 107.7943 116.61 110.1989 133.1905 112.6196 108.9101 103.3892 111.0958 111.0241 109.5058 114.4937 109.502 106.0859 110.1232 109.7002 106.5751 106.2009 125.268 128.5302 114.0451 107.7671 110.1646 107.6259 110.3568 106.5412 105.3964 121.193 133.4084 111.5687 121.4124 127.0087 106.2813 127.3998 126.3188 110.2683 115.9524 133.7786 110.6585 121.3507 127.9898 125.9477 115.8074 118.2278 120.882 121.7178 117.3975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 6.1753 -170.1881 75.5472 -48.1569 -164.5391 -179.8759 -0.1206 -0.0759 -179.8099 -55.5351 74.5021 -172.9446 104.2278 -125.7351 -13.1817 -135.5818 102.5086 -15.2189 63.2553 -58.6543 -176.3818 -145.0226 37.5213 15.1946 -162.2614 35.0329 -147.4006 -135.8035 41.7631 -174.0779 5.456 -1.6649 177.869 173.5815 -5.3369 1.364 -177.5545 -0.4567 178.3874 -0.6523 179.6773 -57.6262 65.5843 -178.8793 174.4001 -62.3894 53.1471 60.6598 -176.1297 -60.5933 -170.3815 13.2629 -41.2028 142.4417 74.2546 -102.101 61.7553 -178.041 -58.4627 -61.3686 58.835 178.4133 -178.7566 -58.5529 61.0253 -132.569 47.746 -9.4064 170.9086 108.8601 -70.8249 0.2565 -179.4234 179.9565 0.2765 52.3088 -71.9148 173.434 174.792 50.5684 -64.0829 -63.0885 172.6878 58.0366 -85.9324 154.6516 38.7927 37.9602 -81.4558 162.6853 154.9544 35.5384 -80.3205 -0.2938 179.5995 179.3721 -0.7345 123.4732 -58.0638 -117.031 61.4319 -1.1493 177.3136 1.4607 -178.8964 -177.9906 1.6523 0.2292 179.898 -179.6656 0.0032 177.8733 -1.513 -0.5561 -179.9425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00252 0.00275 0.00325 0.00387 0.00422 0.00469 0.00653 0.00724 0.00862 0.01025 0.01132 0.01215 0.01237 0.01414 0.01563 0.01849 0.02065 0.02229 0.02324 0.02587 0.02994 0.03238 0.03624 0.03813 0.03858 0.03924 0.03975 0.04109 0.04355 0.04506 0.04574 0.04605 0.04629 0.04771 0.05037 0.05062 0.05312 0.05502 0.05539 0.05944 0.06012 0.06321 0.06338 0.06582 0.07100 0.07317 0.07987 0.08856 0.09007 0.09152 0.09797 0.09818 0.10027 0.10334 0.10631 0.10669 0.10890 0.10921 0.11574 0.11822 0.12233 0.12496 0.13403 0.13645 0.14405 0.14951 0.16108 0.16217 0.16255 0.17131 0.18183 0.20209 0.20388 0.20891 0.20977 0.21404 0.22062 0.22415 0.22947 0.23336 0.23604 0.23928 0.24349 0.24842 0.25153 0.26865 0.27057 0.28216 0.28992 0.30048 0.30791 0.31327 0.32256 0.32322 0.32393 0.32661 0.32799 0.32988 0.33060 0.33140 0.33320 0.33428 0.33503 0.33568 0.33722 0.33949 0.34141 0.34303 0.34675 0.35048 0.35148 0.35302 0.35554 0.35900 0.36696 0.36970 0.37016 0.37195 0.37496 0.37721 0.38007 0.38566 0.39322 0.39449 0.42957 0.43195 0.43596 0.46083 0.46391 0.46848 0.54250 0.57159 0.58497 0.62206 0.79300 0.84181 0.85523 Angle between quadratic step and forces= 75.28 degrees. 1 2 0.00052670 0.00000045 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52788 2.74674 2.58052 2.57706 2.28337 2.28745 2.76643 2.78382 2.59024 2.70421 2.62115 2.61121 2.46925 2.61728 2.91620 2.89089 2.06343 2.89163 2.06752 2.06190 2.82238 2.06610 2.06190 2.06482 2.06429 2.06827 2.57063 2.88173 2.06310 2.06089 2.91992 2.06585 2.07045 2.71005 2.03654 2.84379 2.07256 2.07067 2.58145 2.03354 2.03842 2.56817 2.03802 2.03477 2.03818 2.51510 2.05737 2.04996 2.05318 2.05112 1.86837 2.06491 2.14454 2.02234 2.18948 2.22372 1.86136 1.84483 1.97242 1.93050 1.88368 2.00050 1.85753 1.80619 1.95156 1.92410 1.87418 1.92677 1.92692 1.85732 1.95459 1.93811 1.86465 1.89966 1.91788 1.88768 2.17301 1.93218 2.17611 2.17783 2.10900 1.99549 1.95175 1.93113 1.93585 1.88170 1.87936 1.88136 2.03523 1.92333 2.32461 1.96558 1.90084 1.80448 1.93899 1.93774 1.91124 1.99829 1.91117 1.85155 1.92201 1.91463 1.86009 1.85355 2.18634 2.24328 1.99046 1.88089 1.92274 1.87843 1.92609 1.85950 1.83951 2.11522 2.32842 1.94724 2.11905 2.21672 1.85496 2.22355 2.20468 1.92455 2.02375 2.33488 1.93136 2.11797 2.23384 2.19820 2.02122 2.06347 2.10979 2.12438 2.04897 0.10778 -2.97034 1.31855 -0.84050 -2.87175 -3.13943 -0.00210 -0.00132 -3.13828 -0.96927 1.30031 -3.01845 1.81912 -2.19449 -0.23006 -2.36635 1.78911 -0.26562 1.10401 -1.02371 -3.07844 -2.53112 0.65487 0.26520 -2.83200 0.61144 -2.57263 -2.37022 0.72890 -3.03823 0.09523 -0.02906 3.10440 3.02957 -0.09315 0.02381 -3.09891 -0.00797 3.11345 -0.01138 3.13596 -1.00577 1.14466 -3.12203 3.04386 -1.08890 0.92759 1.05871 -3.07404 -1.05755 -2.97372 0.23148 -0.71912 2.48608 1.29599 -1.78200 1.07783 -3.10740 -1.02037 -1.07108 1.02687 3.11390 -3.11989 -1.02194 1.06509 -2.31377 0.83332 -0.16417 2.98292 1.89997 -1.23613 0.00448 -3.13153 3.14083 0.00483 0.91296 -1.25515 3.02699 3.05070 0.88258 -1.11846 -1.10110 3.01397 1.01293 -1.49980 2.69918 0.67706 0.66253 -1.42167 2.83939 2.70446 0.62026 -1.40186 -0.00513 3.13460 3.13063 -0.01282 2.15501 -1.01341 -2.04258 1.07219 -0.02006 3.09471 0.02549 -3.12233 -3.10652 0.02884 0.00400 3.13981 -3.13576 0.00006 3.10448 -0.02641 -0.00971 -3.14059 0.00003 0.00002 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00004 -0.00005 0.00011 -0.00008 -0.00003 0.00007 0.00003 0.00009 -0.00009 0.00002 -0.00004 -0.00006 0.00000 -0.00000 -0.00010 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00012 -0.00017 -0.00006 -0.00002 0.00010 -0.00001 0.00004 0.00005 -0.00013 0.00008 -0.00001 -0.00000 0.00003 0.00008 -0.00000 0.00002 -0.00002 -0.00006 -0.00002 -0.00015 0.00008 0.00002 0.00003 0.00002 -0.00000 0.00008 -0.00010 0.00003 0.00007 -0.00003 -0.00005 0.00006 -0.00003 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00003 0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00010 0.00003 0.00003 -0.00009 -0.00001 -0.00003 0.00004 -0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00003 -0.00004 -0.00011 0.00014 -0.00004 -0.00002 0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00016 0.00003 0.00046 0.00042 0.00041 -0.00003 0.00007 -0.00000 -0.00002 0.00058 0.00049 0.00050 -0.00058 -0.00067 -0.00066 -0.00020 -0.00020 -0.00025 0.00090 0.00090 0.00085 0.00134 0.00136 0.00020 0.00021 -0.00081 -0.00082 -0.00143 -0.00144 -0.00049 -0.00058 0.00004 -0.00006 0.00046 0.00061 -0.00007 0.00008 0.00007 -0.00009 -0.00004 -0.00002 0.00006 0.00008 0.00007 0.00021 0.00024 0.00022 0.00018 0.00021 0.00020 -0.00075 -0.00089 -0.00082 -0.00095 -0.00080 -0.00094 -0.00024 -0.00030 -0.00033 -0.00028 -0.00034 -0.00037 -0.00020 -0.00027 -0.00030 -0.00054 -0.00066 -0.00051 -0.00063 -0.00048 -0.00061 -0.00010 0.00008 0.00001 0.00020 0.00001 0.00002 0.00010 0.00003 0.00004 0.00012 0.00004 0.00005 0.00013 -0.00027 -0.00035 -0.00034 -0.00031 -0.00039 -0.00038 -0.00040 -0.00048 -0.00046 0.00010 0.00007 -0.00010 -0.00012 -0.00011 -0.00007 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00011 0.00009 -0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00000 0.00012 0.00004 -0.00005 0.00011 -0.00008 -0.00003 0.00007 0.00003 0.00009 -0.00009 0.00002 -0.00004 -0.00006 0.00000 -0.00000 -0.00010 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00012 -0.00017 -0.00006 -0.00002 0.00010 -0.00001 0.00004 0.00005 -0.00013 0.00008 -0.00001 -0.00000 0.00003 0.00008 -0.00000 0.00002 -0.00002 -0.00006 -0.00002 -0.00015 0.00008 0.00002 0.00003 0.00002 -0.00000 0.00008 -0.00010 0.00003 0.00007 -0.00003 -0.00005 0.00006 -0.00003 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00003 0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00010 0.00003 0.00003 -0.00009 -0.00001 -0.00003 0.00004 -0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00003 -0.00004 -0.00011 0.00014 -0.00004 -0.00002 0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00016 0.00003 0.00046 0.00042 0.00041 -0.00003 0.00007 -0.00000 -0.00002 0.00058 0.00049 0.00050 -0.00058 -0.00067 -0.00066 -0.00020 -0.00020 -0.00025 0.00090 0.00090 0.00085 0.00134 0.00136 0.00020 0.00021 -0.00081 -0.00082 -0.00143 -0.00144 -0.00049 -0.00058 0.00004 -0.00006 0.00046 0.00061 -0.00007 0.00008 0.00007 -0.00009 -0.00004 -0.00002 0.00006 0.00008 0.00007 0.00021 0.00024 0.00022 0.00018 0.00021 0.00020 -0.00075 -0.00089 -0.00082 -0.00095 -0.00080 -0.00094 -0.00024 -0.00030 -0.00033 -0.00028 -0.00034 -0.00037 -0.00020 -0.00027 -0.00030 -0.00054 -0.00066 -0.00051 -0.00063 -0.00048 -0.00061 -0.00010 0.00008 0.00001 0.00020 0.00001 0.00002 0.00010 0.00003 0.00004 0.00012 0.00004 0.00005 0.00013 -0.00027 -0.00035 -0.00034 -0.00031 -0.00039 -0.00038 -0.00040 -0.00048 -0.00046 0.00010 0.00007 -0.00010 -0.00012 -0.00011 -0.00007 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00011 0.00009 -0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00000 2.52800 2.74678 2.58047 2.57718 2.28329 2.28743 2.76650 2.78385 2.59034 2.70412 2.62117 2.61117 2.46919 2.61728 2.91620 2.89079 2.06345 2.89165 2.06753 2.06190 2.82240 2.06610 2.06189 2.06482 2.06429 2.06826 2.57063 2.88171 2.06308 2.06088 2.91997 2.06586 2.07045 2.71007 2.03655 2.84377 2.07254 2.07066 2.58145 2.03354 2.03845 2.56814 2.03803 2.03477 2.03818 2.51511 2.05737 2.04996 2.05317 2.05116 1.86837 2.06480 2.14437 2.02228 2.18945 2.22382 1.86135 1.84487 1.97246 1.93037 1.88376 2.00050 1.85753 1.80621 1.95164 1.92410 1.87420 1.92674 1.92686 1.85730 1.95445 1.93819 1.86467 1.89969 1.91790 1.88768 2.17309 1.93208 2.17614 2.17791 2.10898 1.99544 1.95181 1.93110 1.93586 1.88164 1.87940 1.88135 2.03520 1.92336 2.32462 1.96551 1.90087 1.80451 1.93904 1.93771 1.91122 1.99827 1.91113 1.85164 1.92204 1.91466 1.85999 1.85354 2.18631 2.24332 1.99046 1.88092 1.92271 1.87847 1.92606 1.85948 1.83952 2.11517 2.32845 1.94725 2.11908 2.21667 1.85499 2.22355 2.20465 1.92451 2.02364 2.33502 1.93131 2.11795 2.23391 2.19821 2.02123 2.06345 2.10980 2.12436 2.04898 0.10794 -2.97031 1.31901 -0.84007 -2.87133 -3.13946 -0.00204 -0.00133 -3.13830 -0.96869 1.30080 -3.01795 1.81853 -2.19516 -0.23073 -2.36655 1.78891 -0.26588 1.10491 -1.02281 -3.07760 -2.52978 0.65623 0.26539 -2.83178 0.61063 -2.57345 -2.37164 0.72746 -3.03872 0.09464 -0.02902 3.10434 3.03003 -0.09254 0.02374 -3.09883 -0.00791 3.11336 -0.01143 3.13594 -1.00571 1.14474 -3.12196 3.04407 -1.08866 0.92782 1.05890 -3.07384 -1.05736 -2.97447 0.23060 -0.71994 2.48513 1.29518 -1.78293 1.07759 -3.10770 -1.02070 -1.07136 1.02652 3.11353 -3.12009 -1.02221 1.06479 -2.31430 0.83266 -0.16468 2.98228 1.89949 -1.23673 0.00437 -3.13145 3.14085 0.00503 0.91297 -1.25513 3.02709 3.05073 0.88263 -1.11833 -1.10106 3.01402 1.01306 -1.50008 2.69883 0.67672 0.66222 -1.42206 2.83902 2.70406 0.61979 -1.40232 -0.00503 3.13467 3.13054 -0.01294 2.15490 -1.01348 -2.04262 1.07218 -0.02011 3.09470 0.02550 -3.12235 -3.10641 0.02893 0.00394 3.13977 -3.13579 0.00004 3.10452 -0.02637 -0.00970 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.002782 0.000527 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.895238e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.8669005690 48 48 48 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 -0.0615476753 0.000000 6.515690 0.000000 2.254032 4.947985 0.000000 5.846900 3.415974 4.826518 0.000000 3.628342 3.559690 2.771610 2.288441 0.000000 4.775770 5.054269 3.979362 2.299748 2.354359 0.000000 5.268807 6.882892 4.579176 4.441211 4.203383 2.223563 0.000000 2.361519 4.864631 2.429794 3.557937 1.463934 2.873751 4.229054 0.000000 2.809238 5.453237 3.653276 4.279299 2.508138 4.046007 5.526065 1.543187 0.000000 4.296300 2.433607 3.258617 2.741079 1.473136 3.677717 5.569908 2.521658 3.043741 0.000000 1.337696 5.296322 1.208308 4.690231 2.461703 3.772581 4.545543 1.529794 2.586252 3.167905 0.000000 4.724061 3.790422 3.791560 1.210467 1.370697 1.431007 3.602072 2.490024 3.471205 2.410629 3.583827 0.000000 4.241776 5.729096 4.924211 3.945356 2.998048 4.045783 5.754066 2.545188 1.530187 3.557434 3.929699 3.438393 0.000000 5.222904 1.365553 3.590120 3.040280 2.459365 4.135800 5.843893 3.682845 4.480223 1.493538 3.971283 2.970051 5.003006 0.000000 1.453513 7.427696 2.712446 7.059441 4.846649 5.847149 5.935851 3.721299 4.245467 5.418234 2.387249 5.918632 5.690778 6.108624 0.000000 2.478542 8.127457 3.188184 7.414265 5.402105 5.811494 5.325691 4.357289 5.174845 6.224745 3.101757 6.223365 6.474667 6.765752 1.524948 0.000000 5.373388 2.235616 3.336905 3.801846 3.144081 4.382133 5.651729 4.213118 5.296459 2.619581 4.095609 3.566066 6.003360 1.360319 5.991721 6.443006 0.000000 2.982247 8.851112 4.113218 7.539693 5.714517 5.676893 4.927097 4.535032 5.233010 6.783835 3.702105 6.330513 6.298234 7.497772 2.582009 1.545156 7.314053 0.000000 5.863703 6.113480 5.303178 2.930881 3.613266 1.387051 2.262583 4.012481 4.953289 4.891991 5.010076 2.504794 4.606604 5.359056 6.937358 6.760768 5.640351 6.359594 0.000000 4.399583 5.678029 3.465671 3.504025 2.959417 1.381792 1.306670 3.127779 4.535546 4.291736 3.471907 2.521838 4.903889 4.580503 5.193880 4.865993 4.451439 4.763499 2.220683 0.000000 6.794208 2.233992 4.726216 4.517588 4.410803 5.435094 6.673527 5.594315 6.607986 3.718150 5.527172 4.599214 7.186677 2.235104 7.353306 7.770310 1.434098 8.680904 6.559620 5.568436 0.000000 7.329543 1.363723 5.479209 4.289373 4.550911 5.741799 7.312545 5.856979 6.631242 3.590427 6.070170 4.665414 6.995778 2.194652 8.068175 8.638737 2.235257 9.469511 6.778280 6.176207 1.359020 0.000000 6.078485 7.111192 5.556818 4.163169 4.498114 2.189999 1.385003 4.655518 5.732391 5.864180 5.351866 3.578051 5.585519 6.239522 6.944591 6.470997 6.274923 5.923049 1.366045 2.145951 7.212544 7.638722 0.000000 3.138551 8.210665 3.933382 6.434883 4.895745 4.407483 3.564731 3.840814 4.699912 6.164998 3.439055 5.250514 5.511000 6.899971 3.366163 2.558714 6.798444 1.504870 4.936527 3.533886 8.152308 8.865781 4.456355 0.000000 3.437155 8.254091 4.509999 6.097152 4.743689 4.143258 3.635007 3.628143 4.197432 6.084461 3.736489 4.976205 4.710663 7.020353 4.077102 3.651150 7.157235 2.527367 4.451777 3.642223 8.523451 9.060775 4.127695 1.330933 0.000000 2.658577 5.633399 2.944127 3.702639 2.078325 2.392376 3.431857 1.091922 2.127641 3.417469 2.076469 2.558840 2.741635 4.465717 3.938679 4.240521 4.876266 4.075315 3.321159 2.544761 6.236657 6.565059 3.799850 3.101081 2.707161 0.000000 3.104011 5.096689 3.774352 4.631209 2.818854 4.787085 6.375931 2.178719 1.094087 2.797631 2.865895 3.964925 2.169190 4.222662 4.416978 5.568909 5.125120 5.872092 5.803111 5.277959 6.368831 6.301078 6.645246 5.527884 5.169963 3.044892 0.000000 2.436561 6.471360 3.938719 5.253220 3.415557 4.670118 5.803429 2.139630 1.091110 4.044396 2.750222 4.351325 2.167067 5.430191 3.791625 4.733173 6.121249 4.643540 5.490756 4.951758 7.484440 7.607491 6.083854 4.289779 3.744033 2.419468 1.749946 0.000000 5.070801 2.472222 4.306401 2.650750 2.126564 4.101468 6.187188 3.134606 3.235794 1.093332 4.059251 2.706217 3.324041 2.116791 6.291894 7.156924 3.434613 7.604687 5.124506 4.972615 4.281572 3.807058 6.259275 6.914283 6.655838 3.955306 2.923295 4.310436 0.000000 3.749891 3.079860 2.968426 3.789763 2.071657 4.415169 6.121522 2.514292 2.786437 1.091111 2.805230 3.298740 3.660146 2.128339 4.795496 5.805741 3.030511 6.494727 5.678227 4.835341 4.187084 4.158937 6.551619 6.104070 6.097585 3.574296 2.240804 3.651160 1.769000 0.000000 4.872642 4.942080 5.094907 3.158043 2.709873 3.834507 5.818478 2.829441 2.186016 3.044828 4.286615 2.943667 1.092655 4.403786 6.317163 7.088394 5.522335 7.028456 4.399604 4.894864 6.572315 6.233541 5.555504 6.158840 5.438602 3.150196 2.540773 3.084893 2.564792 3.396947 0.000000 4.849811 6.444863 5.789889 4.886464 4.011254 5.123133 6.787561 3.495579 2.171059 4.353806 4.743880 4.491687 1.092377 5.825841 6.256612 7.154154 6.899377 6.942005 5.597669 5.978062 8.047984 7.761265 6.570908 6.272505 5.399411 3.727027 2.507218 2.504091 3.976188 4.314228 1.765638 0.000000 4.460292 6.359387 5.207818 4.026691 3.326998 3.687472 5.177660 2.790619 2.176034 4.223760 4.197872 3.451983 1.094480 5.577243 5.879171 6.433768 6.459391 6.019115 3.980650 4.535194 7.662740 7.559683 4.867022 5.057606 4.086916 2.538074 3.081079 2.524710 4.085661 4.456148 1.765826 1.766894 0.000000 2.081624 7.055496 2.520197 7.187629 4.959986 6.203393 6.418132 4.067555 4.654966 5.277219 2.592695 6.113940 6.159826 5.774419 1.091744 2.171596 5.542542 3.523238 7.408575 5.557026 6.824024 7.586778 7.482890 4.262403 5.037057 4.495899 4.608337 4.383282 6.209190 4.567457 6.656057 6.738849 6.486835 0.000000 2.009027 8.231315 3.721799 7.848309 5.613136 6.675596 6.788942 4.365113 4.549461 6.133072 3.218817 6.720005 5.968366 6.950301 1.090577 2.169819 6.943077 2.873149 7.699781 6.102584 8.304873 8.947078 7.721789 3.871181 4.422155 4.568842 4.670043 3.882804 6.912576 5.418294 6.714529 6.366537 6.173916 1.782238 0.000000 2.828599 7.563084 2.694641 6.908992 5.031452 5.287677 4.699933 4.234604 5.325187 5.866373 2.960437 5.746268 6.580563 6.205243 2.152588 1.093203 5.720684 2.178275 6.281782 4.217309 6.990886 7.949919 5.949379 2.672299 3.865840 4.120463 5.723590 5.094568 6.863730 5.575273 7.049245 7.381262 6.532121 2.444885 3.063139 0.000000 3.378650 8.959909 4.025131 8.453678 6.421981 6.866456 6.258077 5.402262 6.154808 7.149987 4.071803 7.273259 7.497170 7.609696 2.109919 1.095634 7.190675 2.174692 7.810357 5.863010 8.457836 9.392735 7.451855 3.451131 4.582159 5.331878 6.463265 5.659263 8.105378 6.658575 8.127803 8.126527 7.485147 2.478582 2.436664 1.754672 0.000000 4.745395 3.270216 2.551717 4.208158 3.150650 4.201674 5.116655 3.933648 5.186274 3.012062 3.505266 3.678794 6.070738 2.169064 5.199386 5.511105 1.077693 6.437871 5.509928 3.951165 2.267940 3.285464 5.941406 6.006350 6.517923 4.503192 5.122379 5.868505 4.001712 3.242581 5.764574 7.008890 6.434901 4.748612 6.206800 4.727545 6.220353 0.000000 4.047356 9.744037 4.969366 8.386974 6.666109 6.399101 5.306300 5.558795 6.312752 7.765630 4.706295 7.185335 7.330246 8.386169 3.456404 2.150489 8.088222 1.096749 6.973554 5.358455 9.407383 10.278413 6.347194 2.113531 3.183173 5.034250 6.966173 5.722080 8.613658 7.511173 8.050347 7.980984 6.980836 4.287644 3.685624 2.629669 2.336722 7.154316 0.000000 3.022056 9.299172 4.664830 7.970125 6.074948 6.222802 5.692639 4.745067 5.120180 7.090985 4.031383 6.774116 6.160910 7.967597 2.699499 2.180703 7.932560 1.095750 6.868192 5.486983 9.336321 10.028680 6.540068 2.147681 2.667919 4.327703 5.739343 4.341792 7.824089 6.708372 7.012644 6.651340 5.901473 3.751569 2.575696 3.068045 2.649429 7.123846 1.757220 0.000000 6.556663 6.214810 6.081240 2.825698 4.003284 2.151282 3.323444 4.516988 5.207840 5.127879 5.709075 2.786878 4.551594 5.651513 7.735598 7.680763 6.120302 7.255100 1.076100 3.242288 6.940195 6.956908 2.245979 5.834566 5.191426 3.920122 6.022469 5.819872 5.132275 5.985689 4.201580 5.447583 3.913203 8.205434 8.444343 7.255290 8.749724 6.156000 7.911645 7.670875 0.000000 3.811154 5.378577 2.536218 3.876735 2.814358 2.150957 2.137241 2.910477 4.436238 3.986692 2.806816 2.823246 5.116039 4.159006 4.443104 4.147885 3.835499 4.354945 3.246546 1.078688 5.036710 5.799060 3.201301 3.393336 3.814564 2.602499 5.031495 4.824217 4.848031 4.367844 5.145700 6.175892 4.935444 4.669919 5.433487 3.392871 5.102821 3.150090 4.980255 5.147163 4.217387 0.000000 7.468957 3.273647 5.295013 5.399359 5.323778 6.121941 7.090649 6.445469 7.549370 4.744155 6.227740 5.453625 8.182287 3.282240 7.872724 8.161098 2.257989 9.134043 7.200862 6.086799 1.078474 2.178578 7.713943 8.656301 9.145167 7.024767 7.336663 8.377340 5.352733 5.160694 7.598088 9.069554 8.610638 7.282391 8.859055 7.302656 8.761833 2.760514 9.771272 9.865971 7.644066 5.508018 0.000000 8.367269 2.074691 6.551326 4.962868 5.498461 6.614045 8.223277 6.836726 7.519970 4.484349 7.118241 5.513578 7.769349 3.188477 9.121656 9.713708 3.304557 10.541056 7.551132 7.128825 2.243035 1.076752 8.457657 9.914516 10.071383 7.541735 7.148008 8.526349 4.512566 5.056303 6.929209 8.476199 8.353722 8.622418 9.982332 9.023449 10.460741 4.340345 11.351392 11.091251 7.626452 6.814113 2.744278 0.000000 6.973001 8.118988 6.568050 5.081342 5.555184 3.245787 2.153114 5.653532 6.646968 6.920959 6.341609 4.599900 6.397903 7.292465 7.786130 7.195190 7.310604 6.489387 2.200711 3.168104 8.194058 8.615126 1.078558 5.009796 4.620232 4.735957 7.603423 6.924994 7.269490 7.613939 6.401816 7.322611 5.576073 8.384205 8.518349 6.706659 8.131621 6.970911 6.785035 7.086471 2.770351 4.186893 8.648450 9.395671 0.000000 3.680679 7.945963 3.831398 6.158753 4.824284 4.014934 2.784571 4.048060 5.174763 6.122412 3.628640 5.006240 5.940053 6.650298 3.859781 2.879663 6.390063 2.208268 4.530701 2.902931 7.666333 8.467687 3.879646 1.088713 2.080234 3.302721 5.982849 4.965615 6.929740 6.193034 6.428713 6.815752 5.477880 4.571386 4.563806 2.565707 3.731761 5.556367 2.532549 3.097945 5.526869 2.754554 8.079153 9.507683 4.436197 0.000000 4.136931 8.049030 4.858631 5.534396 4.565928 3.509288 2.987169 3.695484 4.335361 5.994889 4.137680 4.503315 4.543112 6.895761 4.942771 4.531354 7.084217 3.506721 3.551508 3.174685 8.386383 8.855604 3.201160 2.104820 1.084792 2.629592 5.381866 4.095177 6.476295 6.196058 5.141280 5.305170 3.756495 5.822394 5.384732 4.552465 5.502990 6.535801 4.074858 3.747696 4.251101 3.646150 9.022120 9.824206 3.634396 2.402848 0.000000 3.480109 8.720558 5.012751 6.636195 5.180783 4.896196 4.664647 3.904911 4.074187 6.420531 4.066958 5.546984 4.554751 7.509634 4.151155 3.972024 7.775098 2.801188 5.197117 4.579236 9.173949 9.628143 5.025444 2.114789 1.086494 3.115032 5.021865 3.390125 6.902986 6.314769 5.439316 5.047707 3.960408 5.186274 4.234540 4.434911 4.828159 7.184050 3.509655 2.489825 5.802283 4.717349 9.858367 10.629311 5.486175 3.064262 1.855251 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002289 0.1728725 0.1474610 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= 688 RedAO= T EigKep= 1.34D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25916131657 -1165.25916131660 -0.000000000033 -1165.25916132 2 1.160514469011e+03 -7.438623992990e+03 2.752045009769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14865 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= 800000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.25% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.08D+02 4.62D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 6.14D+01 1.43D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.27D-01 6.79D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.09D-03 4.25D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.81D-06 2.11D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.69D-09 6.61D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.51D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.15D-14 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.995 -0.739 229.130 -4.493 8.969 219.107 359.565 -8.821 333.917 -17.469 23.615 359.131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65759.399S Fri Jan 21 17:01:09 2022 1.23382866e+00 -1.28786925e+00 1.01600496e+00 2.59994742e+02 -7.39307000e-01 2.29130067e+02 -4.49261550e+00 8.96876496e+00 2.19107050e+02 -4.4391 -0.0007 -0.0007 -0.0004 1.2481 3.5324 27.2714 30.0725 44.1773 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1179/opt- #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 pefurazoate CONF1179 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 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2360.8669005690 48 48 48 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 -0.0615476753 0.000000 6.515690 0.000000 2.254032 4.947985 0.000000 5.846900 3.415974 4.826518 0.000000 3.628342 3.559690 2.771610 2.288441 0.000000 4.775770 5.054269 3.979362 2.299748 2.354359 0.000000 5.268807 6.882892 4.579176 4.441211 4.203383 2.223563 0.000000 2.361519 4.864631 2.429794 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5.651729 4.213118 5.296459 2.619581 4.095609 3.566066 6.003360 1.360319 5.991721 6.443006 0.000000 2.982247 8.851112 4.113218 7.539693 5.714517 5.676893 4.927097 4.535032 5.233010 6.783835 3.702105 6.330513 6.298234 7.497772 2.582009 1.545156 7.314053 0.000000 5.863703 6.113480 5.303178 2.930881 3.613266 1.387051 2.262583 4.012481 4.953289 4.891991 5.010076 2.504794 4.606604 5.359056 6.937358 6.760768 5.640351 6.359594 0.000000 4.399583 5.678029 3.465671 3.504025 2.959417 1.381792 1.306670 3.127779 4.535546 4.291736 3.471907 2.521838 4.903889 4.580503 5.193880 4.865993 4.451439 4.763499 2.220683 0.000000 6.794208 2.233992 4.726216 4.517588 4.410803 5.435094 6.673527 5.594315 6.607986 3.718150 5.527172 4.599214 7.186677 2.235104 7.353306 7.770310 1.434098 8.680904 6.559620 5.568436 0.000000 7.329543 1.363723 5.479209 4.289373 4.550911 5.741799 7.312545 5.856979 6.631242 3.590427 6.070170 4.665414 6.995778 2.194652 8.068175 8.638737 2.235257 9.469511 6.778280 6.176207 1.359020 0.000000 6.078485 7.111192 5.556818 4.163169 4.498114 2.189999 1.385003 4.655518 5.732391 5.864180 5.351866 3.578051 5.585519 6.239522 6.944591 6.470997 6.274923 5.923049 1.366045 2.145951 7.212544 7.638722 0.000000 3.138551 8.210665 3.933382 6.434883 4.895745 4.407483 3.564731 3.840814 4.699912 6.164998 3.439055 5.250514 5.511000 6.899971 3.366163 2.558714 6.798444 1.504870 4.936527 3.533886 8.152308 8.865781 4.456355 0.000000 3.437155 8.254091 4.509999 6.097152 4.743689 4.143258 3.635007 3.628143 4.197432 6.084461 3.736489 4.976205 4.710663 7.020353 4.077102 3.651150 7.157235 2.527367 4.451777 3.642223 8.523451 9.060775 4.127695 1.330933 0.000000 2.658577 5.633399 2.944127 3.702639 2.078325 2.392376 3.431857 1.091922 2.127641 3.417469 2.076469 2.558840 2.741635 4.465717 3.938679 4.240521 4.876266 4.075315 3.321159 2.544761 6.236657 6.565059 3.799850 3.101081 2.707161 0.000000 3.104011 5.096689 3.774352 4.631209 2.818854 4.787085 6.375931 2.178719 1.094087 2.797631 2.865895 3.964925 2.169190 4.222662 4.416978 5.568909 5.125120 5.872092 5.803111 5.277959 6.368831 6.301078 6.645246 5.527884 5.169963 3.044892 0.000000 2.436561 6.471360 3.938719 5.253220 3.415557 4.670118 5.803429 2.139630 1.091110 4.044396 2.750222 4.351325 2.167067 5.430191 3.791625 4.733173 6.121249 4.643540 5.490756 4.951758 7.484440 7.607491 6.083854 4.289779 3.744033 2.419468 1.749946 0.000000 5.070801 2.472222 4.306401 2.650750 2.126564 4.101468 6.187188 3.134606 3.235794 1.093332 4.059251 2.706217 3.324041 2.116791 6.291894 7.156924 3.434613 7.604687 5.124506 4.972615 4.281572 3.807058 6.259275 6.914283 6.655838 3.955306 2.923295 4.310436 0.000000 3.749891 3.079860 2.968426 3.789763 2.071657 4.415169 6.121522 2.514292 2.786437 1.091111 2.805230 3.298740 3.660146 2.128339 4.795496 5.805741 3.030511 6.494727 5.678227 4.835341 4.187084 4.158937 6.551619 6.104070 6.097585 3.574296 2.240804 3.651160 1.769000 0.000000 4.872642 4.942080 5.094907 3.158043 2.709873 3.834507 5.818478 2.829441 2.186016 3.044828 4.286615 2.943667 1.092655 4.403786 6.317163 7.088394 5.522335 7.028456 4.399604 4.894864 6.572315 6.233541 5.555504 6.158840 5.438602 3.150196 2.540773 3.084893 2.564792 3.396947 0.000000 4.849811 6.444863 5.789889 4.886464 4.011254 5.123133 6.787561 3.495579 2.171059 4.353806 4.743880 4.491687 1.092377 5.825841 6.256612 7.154154 6.899377 6.942005 5.597669 5.978062 8.047984 7.761265 6.570908 6.272505 5.399411 3.727027 2.507218 2.504091 3.976188 4.314228 1.765638 0.000000 4.460292 6.359387 5.207818 4.026691 3.326998 3.687472 5.177660 2.790619 2.176034 4.223760 4.197872 3.451983 1.094480 5.577243 5.879171 6.433768 6.459391 6.019115 3.980650 4.535194 7.662740 7.559683 4.867022 5.057606 4.086916 2.538074 3.081079 2.524710 4.085661 4.456148 1.765826 1.766894 0.000000 2.081624 7.055496 2.520197 7.187629 4.959986 6.203393 6.418132 4.067555 4.654966 5.277219 2.592695 6.113940 6.159826 5.774419 1.091744 2.171596 5.542542 3.523238 7.408575 5.557026 6.824024 7.586778 7.482890 4.262403 5.037057 4.495899 4.608337 4.383282 6.209190 4.567457 6.656057 6.738849 6.486835 0.000000 2.009027 8.231315 3.721799 7.848309 5.613136 6.675596 6.788942 4.365113 4.549461 6.133072 3.218817 6.720005 5.968366 6.950301 1.090577 2.169819 6.943077 2.873149 7.699781 6.102584 8.304873 8.947078 7.721789 3.871181 4.422155 4.568842 4.670043 3.882804 6.912576 5.418294 6.714529 6.366537 6.173916 1.782238 0.000000 2.828599 7.563084 2.694641 6.908992 5.031452 5.287677 4.699933 4.234604 5.325187 5.866373 2.960437 5.746268 6.580563 6.205243 2.152588 1.093203 5.720684 2.178275 6.281782 4.217309 6.990886 7.949919 5.949379 2.672299 3.865840 4.120463 5.723590 5.094568 6.863730 5.575273 7.049245 7.381262 6.532121 2.444885 3.063139 0.000000 3.378650 8.959909 4.025131 8.453678 6.421981 6.866456 6.258077 5.402262 6.154808 7.149987 4.071803 7.273259 7.497170 7.609696 2.109919 1.095634 7.190675 2.174692 7.810357 5.863010 8.457836 9.392735 7.451855 3.451131 4.582159 5.331878 6.463265 5.659263 8.105378 6.658575 8.127803 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7.824089 6.708372 7.012644 6.651340 5.901473 3.751569 2.575696 3.068045 2.649429 7.123846 1.757220 0.000000 6.556663 6.214810 6.081240 2.825698 4.003284 2.151282 3.323444 4.516988 5.207840 5.127879 5.709075 2.786878 4.551594 5.651513 7.735598 7.680763 6.120302 7.255100 1.076100 3.242288 6.940195 6.956908 2.245979 5.834566 5.191426 3.920122 6.022469 5.819872 5.132275 5.985689 4.201580 5.447583 3.913203 8.205434 8.444343 7.255290 8.749724 6.156000 7.911645 7.670875 0.000000 3.811154 5.378577 2.536218 3.876735 2.814358 2.150957 2.137241 2.910477 4.436238 3.986692 2.806816 2.823246 5.116039 4.159006 4.443104 4.147885 3.835499 4.354945 3.246546 1.078688 5.036710 5.799060 3.201301 3.393336 3.814564 2.602499 5.031495 4.824217 4.848031 4.367844 5.145700 6.175892 4.935444 4.669919 5.433487 3.392871 5.102821 3.150090 4.980255 5.147163 4.217387 0.000000 7.468957 3.273647 5.295013 5.399359 5.323778 6.121941 7.090649 6.445469 7.549370 4.744155 6.227740 5.453625 8.182287 3.282240 7.872724 8.161098 2.257989 9.134043 7.200862 6.086799 1.078474 2.178578 7.713943 8.656301 9.145167 7.024767 7.336663 8.377340 5.352733 5.160694 7.598088 9.069554 8.610638 7.282391 8.859055 7.302656 8.761833 2.760514 9.771272 9.865971 7.644066 5.508018 0.000000 8.367269 2.074691 6.551326 4.962868 5.498461 6.614045 8.223277 6.836726 7.519970 4.484349 7.118241 5.513578 7.769349 3.188477 9.121656 9.713708 3.304557 10.541056 7.551132 7.128825 2.243035 1.076752 8.457657 9.914516 10.071383 7.541735 7.148008 8.526349 4.512566 5.056303 6.929209 8.476199 8.353722 8.622418 9.982332 9.023449 10.460741 4.340345 11.351392 11.091251 7.626452 6.814113 2.744278 0.000000 6.973001 8.118988 6.568050 5.081342 5.555184 3.245787 2.153114 5.653532 6.646968 6.920959 6.341609 4.599900 6.397903 7.292465 7.786130 7.195190 7.310604 6.489387 2.200711 3.168104 8.194058 8.615126 1.078558 5.009796 4.620232 4.735957 7.603423 6.924994 7.269490 7.613939 6.401816 7.322611 5.576073 8.384205 8.518349 6.706659 8.131621 6.970911 6.785035 7.086471 2.770351 4.186893 8.648450 9.395671 0.000000 3.680679 7.945963 3.831398 6.158753 4.824284 4.014934 2.784571 4.048060 5.174763 6.122412 3.628640 5.006240 5.940053 6.650298 3.859781 2.879663 6.390063 2.208268 4.530701 2.902931 7.666333 8.467687 3.879646 1.088713 2.080234 3.302721 5.982849 4.965615 6.929740 6.193034 6.428713 6.815752 5.477880 4.571386 4.563806 2.565707 3.731761 5.556367 2.532549 3.097945 5.526869 2.754554 8.079153 9.507683 4.436197 0.000000 4.136931 8.049030 4.858631 5.534396 4.565928 3.509288 2.987169 3.695484 4.335361 5.994889 4.137680 4.503315 4.543112 6.895761 4.942771 4.531354 7.084217 3.506721 3.551508 3.174685 8.386383 8.855604 3.201160 2.104820 1.084792 2.629592 5.381866 4.095177 6.476295 6.196058 5.141280 5.305170 3.756495 5.822394 5.384732 4.552465 5.502990 6.535801 4.074858 3.747696 4.251101 3.646150 9.022120 9.824206 3.634396 2.402848 0.000000 3.480109 8.720558 5.012751 6.636195 5.180783 4.896196 4.664647 3.904911 4.074187 6.420531 4.066958 5.546984 4.554751 7.509634 4.151155 3.972024 7.775098 2.801188 5.197117 4.579236 9.173949 9.628143 5.025444 2.114789 1.086494 3.115032 5.021865 3.390125 6.902986 6.314769 5.439316 5.047707 3.960408 5.186274 4.234540 4.434911 4.828159 7.184050 3.509655 2.489825 5.802283 4.717349 9.858367 10.629311 5.486175 3.064262 1.855251 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002289 0.1728725 0.1474610 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= 688 RedAO= T EigKep= 1.34D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25916131644 -1165.25916132 1 1.160514469218e+03 -7.438623993849e+03 2.752045010421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. PT406S Fri Jan 21 17:02:02 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Wavefunction pefurazoate CONF1179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2591613 RMSD=2.978e-09 Dipole=-0.0543408,-1.2957775,1.5909791 Quadrupole=-4.8170018,3.2521807,1.5648211,1.4939348,3.9137862,-0.1427674 PG=C01 [X(C18H23N3O4)] 0 0.2735832894 -2.3530220179 1.754358758 0 -3.8444457786 1.8239693251 -1.08268023 0 -0.6526461894 -1.862037683 -0.2410595275 0 -0.6749864451 2.9574376861 -0.5007404218 0 -0.7451475417 0.8406758126 0.3660693977 0 1.1925502107 1.6320845913 -0.7118936066 0 2.9035040898 0.6212263393 -1.7094088896 0 -0.0240151985 -0.0619876352 1.2651077364 0 -0.3259862836 0.2025046308 2.7551688073 0 -2.2128154846 0.9081523193 0.4734380683 0 -0.2047284556 -1.5164052831 0.826608887 0 -0.142865573 1.8949851482 -0.2699333666 0 0.0057267029 1.6415544784 3.1558856984 0 -2.8730215498 0.8889978378 -0.8661206192 0 0.3785997009 -3.7589540155 1.4007692757 0 1.5574912044 -4.0448491338 0.4766773598 0 -2.7188601272 0.1077249085 -1.9689869573 0 2.9139164753 -3.5051674452 0.9829978542 0 2.2162605006 2.5656122803 -0.7786352712 0 1.6676317548 0.4802146708 -1.3092554295 0 -3.6557134217 0.5955322484 -2.9390322732 0 -4.3107886473 1.6300258591 -2.3494277721 0 3.2601147103 1.9171387636 -1.375232725 0 3.1820738996 -2.0724619108 0.6087264712 0 3.4527904325 -1.0814199065 1.4548530922 0 1.0453178617 0.1134886757 1.130835679 0 -1.3739113712 -0.0225341867 2.9747975434 0 0.2694205899 -0.5016505146 3.3384158893 0 -2.5263460542 1.8084133868 1.0087913406 0 -2.5274120397 0.0400094011 1.0547126974 0 -0.594173505 2.3664843401 2.6004651601 0 -0.1822730753 1.7979830777 4.2205331463 0 1.0597035599 1.8670376799 2.9656865205 0 -0.5617069416 -4.0814690411 0.9494231709 0 0.5081698311 -4.2527338906 2.3644861478 0 1.3440069363 -3.6499421462 -0.5201005117 0 1.6076565489 -5.1347770438 0.3769102457 0 -2.024200864 -0.7112524229 -2.0592422194 0 3.7058691846 -4.1187930539 0.536754725 0 2.991458515 -3.636596439 2.0680703277 0 2.0826519959 3.5667703377 -0.407389595 0 1.0442730334 -0.3928812403 -1.4219251952 0 -3.8157674689 0.225055831 -3.9391498415 0 -5.0885711892 2.3006355063 -2.6730523429 0 4.2445489226 2.3015258343 -1.5906908282 0 3.1726325565 -1.8513229042 -0.457249495 0 3.667334574 -0.082057631 1.0915080611 0 3.4780597649 -1.2387960146 2.5295922767 Gaussian 16 21-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1179/opt- #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 pefurazoate CONF1179 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 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2360.8669005690 48 48 48 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 -0.0615476753 0.000000 6.515690 0.000000 2.254032 4.947985 0.000000 5.846900 3.415974 4.826518 0.000000 3.628342 3.559690 2.771610 2.288441 0.000000 4.775770 5.054269 3.979362 2.299748 2.354359 0.000000 5.268807 6.882892 4.579176 4.441211 4.203383 2.223563 0.000000 2.361519 4.864631 2.429794 3.557937 1.463934 2.873751 4.229054 0.000000 2.809238 5.453237 3.653276 4.279299 2.508138 4.046007 5.526065 1.543187 0.000000 4.296300 2.433607 3.258617 2.741079 1.473136 3.677717 5.569908 2.521658 3.043741 0.000000 1.337696 5.296322 1.208308 4.690231 2.461703 3.772581 4.545543 1.529794 2.586252 3.167905 0.000000 4.724061 3.790422 3.791560 1.210467 1.370697 1.431007 3.602072 2.490024 3.471205 2.410629 3.583827 0.000000 4.241776 5.729096 4.924211 3.945356 2.998048 4.045783 5.754066 2.545188 1.530187 3.557434 3.929699 3.438393 0.000000 5.222904 1.365553 3.590120 3.040280 2.459365 4.135800 5.843893 3.682845 4.480223 1.493538 3.971283 2.970051 5.003006 0.000000 1.453513 7.427696 2.712446 7.059441 4.846649 5.847149 5.935851 3.721299 4.245467 5.418234 2.387249 5.918632 5.690778 6.108624 0.000000 2.478542 8.127457 3.188184 7.414265 5.402105 5.811494 5.325691 4.357289 5.174845 6.224745 3.101757 6.223365 6.474667 6.765752 1.524948 0.000000 5.373388 2.235616 3.336905 3.801846 3.144081 4.382133 5.651729 4.213118 5.296459 2.619581 4.095609 3.566066 6.003360 1.360319 5.991721 6.443006 0.000000 2.982247 8.851112 4.113218 7.539693 5.714517 5.676893 4.927097 4.535032 5.233010 6.783835 3.702105 6.330513 6.298234 7.497772 2.582009 1.545156 7.314053 0.000000 5.863703 6.113480 5.303178 2.930881 3.613266 1.387051 2.262583 4.012481 4.953289 4.891991 5.010076 2.504794 4.606604 5.359056 6.937358 6.760768 5.640351 6.359594 0.000000 4.399583 5.678029 3.465671 3.504025 2.959417 1.381792 1.306670 3.127779 4.535546 4.291736 3.471907 2.521838 4.903889 4.580503 5.193880 4.865993 4.451439 4.763499 2.220683 0.000000 6.794208 2.233992 4.726216 4.517588 4.410803 5.435094 6.673527 5.594315 6.607986 3.718150 5.527172 4.599214 7.186677 2.235104 7.353306 7.770310 1.434098 8.680904 6.559620 5.568436 0.000000 7.329543 1.363723 5.479209 4.289373 4.550911 5.741799 7.312545 5.856979 6.631242 3.590427 6.070170 4.665414 6.995778 2.194652 8.068175 8.638737 2.235257 9.469511 6.778280 6.176207 1.359020 0.000000 6.078485 7.111192 5.556818 4.163169 4.498114 2.189999 1.385003 4.655518 5.732391 5.864180 5.351866 3.578051 5.585519 6.239522 6.944591 6.470997 6.274923 5.923049 1.366045 2.145951 7.212544 7.638722 0.000000 3.138551 8.210665 3.933382 6.434883 4.895745 4.407483 3.564731 3.840814 4.699912 6.164998 3.439055 5.250514 5.511000 6.899971 3.366163 2.558714 6.798444 1.504870 4.936527 3.533886 8.152308 8.865781 4.456355 0.000000 3.437155 8.254091 4.509999 6.097152 4.743689 4.143258 3.635007 3.628143 4.197432 6.084461 3.736489 4.976205 4.710663 7.020353 4.077102 3.651150 7.157235 2.527367 4.451777 3.642223 8.523451 9.060775 4.127695 1.330933 0.000000 2.658577 5.633399 2.944127 3.702639 2.078325 2.392376 3.431857 1.091922 2.127641 3.417469 2.076469 2.558840 2.741635 4.465717 3.938679 4.240521 4.876266 4.075315 3.321159 2.544761 6.236657 6.565059 3.799850 3.101081 2.707161 0.000000 3.104011 5.096689 3.774352 4.631209 2.818854 4.787085 6.375931 2.178719 1.094087 2.797631 2.865895 3.964925 2.169190 4.222662 4.416978 5.568909 5.125120 5.872092 5.803111 5.277959 6.368831 6.301078 6.645246 5.527884 5.169963 3.044892 0.000000 2.436561 6.471360 3.938719 5.253220 3.415557 4.670118 5.803429 2.139630 1.091110 4.044396 2.750222 4.351325 2.167067 5.430191 3.791625 4.733173 6.121249 4.643540 5.490756 4.951758 7.484440 7.607491 6.083854 4.289779 3.744033 2.419468 1.749946 0.000000 5.070801 2.472222 4.306401 2.650750 2.126564 4.101468 6.187188 3.134606 3.235794 1.093332 4.059251 2.706217 3.324041 2.116791 6.291894 7.156924 3.434613 7.604687 5.124506 4.972615 4.281572 3.807058 6.259275 6.914283 6.655838 3.955306 2.923295 4.310436 0.000000 3.749891 3.079860 2.968426 3.789763 2.071657 4.415169 6.121522 2.514292 2.786437 1.091111 2.805230 3.298740 3.660146 2.128339 4.795496 5.805741 3.030511 6.494727 5.678227 4.835341 4.187084 4.158937 6.551619 6.104070 6.097585 3.574296 2.240804 3.651160 1.769000 0.000000 4.872642 4.942080 5.094907 3.158043 2.709873 3.834507 5.818478 2.829441 2.186016 3.044828 4.286615 2.943667 1.092655 4.403786 6.317163 7.088394 5.522335 7.028456 4.399604 4.894864 6.572315 6.233541 5.555504 6.158840 5.438602 3.150196 2.540773 3.084893 2.564792 3.396947 0.000000 4.849811 6.444863 5.789889 4.886464 4.011254 5.123133 6.787561 3.495579 2.171059 4.353806 4.743880 4.491687 1.092377 5.825841 6.256612 7.154154 6.899377 6.942005 5.597669 5.978062 8.047984 7.761265 6.570908 6.272505 5.399411 3.727027 2.507218 2.504091 3.976188 4.314228 1.765638 0.000000 4.460292 6.359387 5.207818 4.026691 3.326998 3.687472 5.177660 2.790619 2.176034 4.223760 4.197872 3.451983 1.094480 5.577243 5.879171 6.433768 6.459391 6.019115 3.980650 4.535194 7.662740 7.559683 4.867022 5.057606 4.086916 2.538074 3.081079 2.524710 4.085661 4.456148 1.765826 1.766894 0.000000 2.081624 7.055496 2.520197 7.187629 4.959986 6.203393 6.418132 4.067555 4.654966 5.277219 2.592695 6.113940 6.159826 5.774419 1.091744 2.171596 5.542542 3.523238 7.408575 5.557026 6.824024 7.586778 7.482890 4.262403 5.037057 4.495899 4.608337 4.383282 6.209190 4.567457 6.656057 6.738849 6.486835 0.000000 2.009027 8.231315 3.721799 7.848309 5.613136 6.675596 6.788942 4.365113 4.549461 6.133072 3.218817 6.720005 5.968366 6.950301 1.090577 2.169819 6.943077 2.873149 7.699781 6.102584 8.304873 8.947078 7.721789 3.871181 4.422155 4.568842 4.670043 3.882804 6.912576 5.418294 6.714529 6.366537 6.173916 1.782238 0.000000 2.828599 7.563084 2.694641 6.908992 5.031452 5.287677 4.699933 4.234604 5.325187 5.866373 2.960437 5.746268 6.580563 6.205243 2.152588 1.093203 5.720684 2.178275 6.281782 4.217309 6.990886 7.949919 5.949379 2.672299 3.865840 4.120463 5.723590 5.094568 6.863730 5.575273 7.049245 7.381262 6.532121 2.444885 3.063139 0.000000 3.378650 8.959909 4.025131 8.453678 6.421981 6.866456 6.258077 5.402262 6.154808 7.149987 4.071803 7.273259 7.497170 7.609696 2.109919 1.095634 7.190675 2.174692 7.810357 5.863010 8.457836 9.392735 7.451855 3.451131 4.582159 5.331878 6.463265 5.659263 8.105378 6.658575 8.127803 8.126527 7.485147 2.478582 2.436664 1.754672 0.000000 4.745395 3.270216 2.551717 4.208158 3.150650 4.201674 5.116655 3.933648 5.186274 3.012062 3.505266 3.678794 6.070738 2.169064 5.199386 5.511105 1.077693 6.437871 5.509928 3.951165 2.267940 3.285464 5.941406 6.006350 6.517923 4.503192 5.122379 5.868505 4.001712 3.242581 5.764574 7.008890 6.434901 4.748612 6.206800 4.727545 6.220353 0.000000 4.047356 9.744037 4.969366 8.386974 6.666109 6.399101 5.306300 5.558795 6.312752 7.765630 4.706295 7.185335 7.330246 8.386169 3.456404 2.150489 8.088222 1.096749 6.973554 5.358455 9.407383 10.278413 6.347194 2.113531 3.183173 5.034250 6.966173 5.722080 8.613658 7.511173 8.050347 7.980984 6.980836 4.287644 3.685624 2.629669 2.336722 7.154316 0.000000 3.022056 9.299172 4.664830 7.970125 6.074948 6.222802 5.692639 4.745067 5.120180 7.090985 4.031383 6.774116 6.160910 7.967597 2.699499 2.180703 7.932560 1.095750 6.868192 5.486983 9.336321 10.028680 6.540068 2.147681 2.667919 4.327703 5.739343 4.341792 7.824089 6.708372 7.012644 6.651340 5.901473 3.751569 2.575696 3.068045 2.649429 7.123846 1.757220 0.000000 6.556663 6.214810 6.081240 2.825698 4.003284 2.151282 3.323444 4.516988 5.207840 5.127879 5.709075 2.786878 4.551594 5.651513 7.735598 7.680763 6.120302 7.255100 1.076100 3.242288 6.940195 6.956908 2.245979 5.834566 5.191426 3.920122 6.022469 5.819872 5.132275 5.985689 4.201580 5.447583 3.913203 8.205434 8.444343 7.255290 8.749724 6.156000 7.911645 7.670875 0.000000 3.811154 5.378577 2.536218 3.876735 2.814358 2.150957 2.137241 2.910477 4.436238 3.986692 2.806816 2.823246 5.116039 4.159006 4.443104 4.147885 3.835499 4.354945 3.246546 1.078688 5.036710 5.799060 3.201301 3.393336 3.814564 2.602499 5.031495 4.824217 4.848031 4.367844 5.145700 6.175892 4.935444 4.669919 5.433487 3.392871 5.102821 3.150090 4.980255 5.147163 4.217387 0.000000 7.468957 3.273647 5.295013 5.399359 5.323778 6.121941 7.090649 6.445469 7.549370 4.744155 6.227740 5.453625 8.182287 3.282240 7.872724 8.161098 2.257989 9.134043 7.200862 6.086799 1.078474 2.178578 7.713943 8.656301 9.145167 7.024767 7.336663 8.377340 5.352733 5.160694 7.598088 9.069554 8.610638 7.282391 8.859055 7.302656 8.761833 2.760514 9.771272 9.865971 7.644066 5.508018 0.000000 8.367269 2.074691 6.551326 4.962868 5.498461 6.614045 8.223277 6.836726 7.519970 4.484349 7.118241 5.513578 7.769349 3.188477 9.121656 9.713708 3.304557 10.541056 7.551132 7.128825 2.243035 1.076752 8.457657 9.914516 10.071383 7.541735 7.148008 8.526349 4.512566 5.056303 6.929209 8.476199 8.353722 8.622418 9.982332 9.023449 10.460741 4.340345 11.351392 11.091251 7.626452 6.814113 2.744278 0.000000 6.973001 8.118988 6.568050 5.081342 5.555184 3.245787 2.153114 5.653532 6.646968 6.920959 6.341609 4.599900 6.397903 7.292465 7.786130 7.195190 7.310604 6.489387 2.200711 3.168104 8.194058 8.615126 1.078558 5.009796 4.620232 4.735957 7.603423 6.924994 7.269490 7.613939 6.401816 7.322611 5.576073 8.384205 8.518349 6.706659 8.131621 6.970911 6.785035 7.086471 2.770351 4.186893 8.648450 9.395671 0.000000 3.680679 7.945963 3.831398 6.158753 4.824284 4.014934 2.784571 4.048060 5.174763 6.122412 3.628640 5.006240 5.940053 6.650298 3.859781 2.879663 6.390063 2.208268 4.530701 2.902931 7.666333 8.467687 3.879646 1.088713 2.080234 3.302721 5.982849 4.965615 6.929740 6.193034 6.428713 6.815752 5.477880 4.571386 4.563806 2.565707 3.731761 5.556367 2.532549 3.097945 5.526869 2.754554 8.079153 9.507683 4.436197 0.000000 4.136931 8.049030 4.858631 5.534396 4.565928 3.509288 2.987169 3.695484 4.335361 5.994889 4.137680 4.503315 4.543112 6.895761 4.942771 4.531354 7.084217 3.506721 3.551508 3.174685 8.386383 8.855604 3.201160 2.104820 1.084792 2.629592 5.381866 4.095177 6.476295 6.196058 5.141280 5.305170 3.756495 5.822394 5.384732 4.552465 5.502990 6.535801 4.074858 3.747696 4.251101 3.646150 9.022120 9.824206 3.634396 2.402848 0.000000 3.480109 8.720558 5.012751 6.636195 5.180783 4.896196 4.664647 3.904911 4.074187 6.420531 4.066958 5.546984 4.554751 7.509634 4.151155 3.972024 7.775098 2.801188 5.197117 4.579236 9.173949 9.628143 5.025444 2.114789 1.086494 3.115032 5.021865 3.390125 6.902986 6.314769 5.439316 5.047707 3.960408 5.186274 4.234540 4.434911 4.828159 7.184050 3.509655 2.489825 5.802283 4.717349 9.858367 10.629311 5.486175 3.064262 1.855251 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002289 0.1728725 0.1474610 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= 688 RedAO= T EigKep= 1.34D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25916131644 -1165.25916131657 -0.000000000126 -1165.25916132 2 1.160514469083e+03 -7.438623993453e+03 2.752045010160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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 4.6035 269.32 0.0168 0.000 92 93 0.69153 92 94 -0.12117 -1165.08998434 2 Singlet-A 4.8348 256.44 0.0133 0.000 92 93 0.12327 92 94 0.68899 3 Singlet-A 5.1629 240.14 0.0231 0.000 91 93 0.69163 4 Singlet-A 5.3193 233.08 0.0094 0.000 91 94 0.69050 5 Singlet-A 5.4012 229.55 0.0045 0.000 84 93 0.13093 87 93 -0.12929 88 93 0.51683 88 94 -0.22548 89 93 0.26492 89 94 -0.10506 90 93 0.11695 6 Singlet-A 5.4058 229.35 0.0090 0.000 92 95 0.66887 92 96 -0.13779 92 99 -0.14442 7 Singlet-A 5.4865 225.98 0.0008 0.000 92 95 0.18513 92 96 0.63059 92 99 0.20300 8 Singlet-A 5.6544 219.27 0.0022 0.000 85 93 0.26749 85 94 0.35788 85 96 -0.12468 87 93 0.12372 87 94 0.11598 89 93 0.31881 89 94 0.31310 90 93 -0.14391 9 Singlet-A 5.6872 218.01 0.0031 0.000 90 93 0.61734 90 94 0.22797 91 95 -0.13483 10 Singlet-A 5.7355 216.17 0.0875 0.000 92 96 -0.21224 92 97 -0.32866 92 99 0.34673 92 100 -0.28601 92 101 -0.27886 92 104 -0.11617 PT28643.600S Fri Jan 21 18:01:51 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Electronic spectrum pefurazoate CONF1179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2591613 RMSD=4.814e-10 PG=C01 [X(C18H23N3O4)] 0 0.2735832894 -2.3530220179 1.754358758 0 -3.8444457786 1.8239693251 -1.08268023 0 -0.6526461894 -1.862037683 -0.2410595275 0 -0.6749864451 2.9574376861 -0.5007404218 0 -0.7451475417 0.8406758126 0.3660693977 0 1.1925502107 1.6320845913 -0.7118936066 0 2.9035040898 0.6212263393 -1.7094088896 0 -0.0240151985 -0.0619876352 1.2651077364 0 -0.3259862836 0.2025046308 2.7551688073 0 -2.2128154846 0.9081523193 0.4734380683 0 -0.2047284556 -1.5164052831 0.826608887 0 -0.142865573 1.8949851482 -0.2699333666 0 0.0057267029 1.6415544784 3.1558856984 0 -2.8730215498 0.8889978378 -0.8661206192 0 0.3785997009 -3.7589540155 1.4007692757 0 1.5574912044 -4.0448491338 0.4766773598 0 -2.7188601272 0.1077249085 -1.9689869573 0 2.9139164753 -3.5051674452 0.9829978542 0 2.2162605006 2.5656122803 -0.7786352712 0 1.6676317548 0.4802146708 -1.3092554295 0 -3.6557134217 0.5955322484 -2.9390322732 0 -4.3107886473 1.6300258591 -2.3494277721 0 3.2601147103 1.9171387636 -1.375232725 0 3.1820738996 -2.0724619108 0.6087264712 0 3.4527904325 -1.0814199065 1.4548530922 0 1.0453178617 0.1134886757 1.130835679 0 -1.3739113712 -0.0225341867 2.9747975434 0 0.2694205899 -0.5016505146 3.3384158893 0 -2.5263460542 1.8084133868 1.0087913406 0 -2.5274120397 0.0400094011 1.0547126974 0 -0.594173505 2.3664843401 2.6004651601 0 -0.1822730753 1.7979830777 4.2205331463 0 1.0597035599 1.8670376799 2.9656865205 0 -0.5617069416 -4.0814690411 0.9494231709 0 0.5081698311 -4.2527338906 2.3644861478 0 1.3440069363 -3.6499421462 -0.5201005117 0 1.6076565489 -5.1347770438 0.3769102457 0 -2.024200864 -0.7112524229 -2.0592422194 0 3.7058691846 -4.1187930539 0.536754725 0 2.991458515 -3.636596439 2.0680703277 0 2.0826519959 3.5667703377 -0.407389595 0 1.0442730334 -0.3928812403 -1.4219251952 0 -3.8157674689 0.225055831 -3.9391498415 0 -5.0885711892 2.3006355063 -2.6730523429 0 4.2445489226 2.3015258343 -1.5906908282 0 3.1726325565 -1.8513229042 -0.457249495 0 3.667334574 -0.082057631 1.0915080611 0 3.4780597649 -1.2387960146 2.5295922767 Gaussian 16 21-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1179/opt- #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 pefurazoate CONF1179 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 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1332 A 1182 A 1182 1703 1332 92 92 2360.8669005690 48 48 48 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 -0.0615476753 0.000000 6.515690 0.000000 2.254032 4.947985 0.000000 5.846900 3.415974 4.826518 0.000000 3.628342 3.559690 2.771610 2.288441 0.000000 4.775770 5.054269 3.979362 2.299748 2.354359 0.000000 5.268807 6.882892 4.579176 4.441211 4.203383 2.223563 0.000000 2.361519 4.864631 2.429794 3.557937 1.463934 2.873751 4.229054 0.000000 2.809238 5.453237 3.653276 4.279299 2.508138 4.046007 5.526065 1.543187 0.000000 4.296300 2.433607 3.258617 2.741079 1.473136 3.677717 5.569908 2.521658 3.043741 0.000000 1.337696 5.296322 1.208308 4.690231 2.461703 3.772581 4.545543 1.529794 2.586252 3.167905 0.000000 4.724061 3.790422 3.791560 1.210467 1.370697 1.431007 3.602072 2.490024 3.471205 2.410629 3.583827 0.000000 4.241776 5.729096 4.924211 3.945356 2.998048 4.045783 5.754066 2.545188 1.530187 3.557434 3.929699 3.438393 0.000000 5.222904 1.365553 3.590120 3.040280 2.459365 4.135800 5.843893 3.682845 4.480223 1.493538 3.971283 2.970051 5.003006 0.000000 1.453513 7.427696 2.712446 7.059441 4.846649 5.847149 5.935851 3.721299 4.245467 5.418234 2.387249 5.918632 5.690778 6.108624 0.000000 2.478542 8.127457 3.188184 7.414265 5.402105 5.811494 5.325691 4.357289 5.174845 6.224745 3.101757 6.223365 6.474667 6.765752 1.524948 0.000000 5.373388 2.235616 3.336905 3.801846 3.144081 4.382133 5.651729 4.213118 5.296459 2.619581 4.095609 3.566066 6.003360 1.360319 5.991721 6.443006 0.000000 2.982247 8.851112 4.113218 7.539693 5.714517 5.676893 4.927097 4.535032 5.233010 6.783835 3.702105 6.330513 6.298234 7.497772 2.582009 1.545156 7.314053 0.000000 5.863703 6.113480 5.303178 2.930881 3.613266 1.387051 2.262583 4.012481 4.953289 4.891991 5.010076 2.504794 4.606604 5.359056 6.937358 6.760768 5.640351 6.359594 0.000000 4.399583 5.678029 3.465671 3.504025 2.959417 1.381792 1.306670 3.127779 4.535546 4.291736 3.471907 2.521838 4.903889 4.580503 5.193880 4.865993 4.451439 4.763499 2.220683 0.000000 6.794208 2.233992 4.726216 4.517588 4.410803 5.435094 6.673527 5.594315 6.607986 3.718150 5.527172 4.599214 7.186677 2.235104 7.353306 7.770310 1.434098 8.680904 6.559620 5.568436 0.000000 7.329543 1.363723 5.479209 4.289373 4.550911 5.741799 7.312545 5.856979 6.631242 3.590427 6.070170 4.665414 6.995778 2.194652 8.068175 8.638737 2.235257 9.469511 6.778280 6.176207 1.359020 0.000000 6.078485 7.111192 5.556818 4.163169 4.498114 2.189999 1.385003 4.655518 5.732391 5.864180 5.351866 3.578051 5.585519 6.239522 6.944591 6.470997 6.274923 5.923049 1.366045 2.145951 7.212544 7.638722 0.000000 3.138551 8.210665 3.933382 6.434883 4.895745 4.407483 3.564731 3.840814 4.699912 6.164998 3.439055 5.250514 5.511000 6.899971 3.366163 2.558714 6.798444 1.504870 4.936527 3.533886 8.152308 8.865781 4.456355 0.000000 3.437155 8.254091 4.509999 6.097152 4.743689 4.143258 3.635007 3.628143 4.197432 6.084461 3.736489 4.976205 4.710663 7.020353 4.077102 3.651150 7.157235 2.527367 4.451777 3.642223 8.523451 9.060775 4.127695 1.330933 0.000000 2.658577 5.633399 2.944127 3.702639 2.078325 2.392376 3.431857 1.091922 2.127641 3.417469 2.076469 2.558840 2.741635 4.465717 3.938679 4.240521 4.876266 4.075315 3.321159 2.544761 6.236657 6.565059 3.799850 3.101081 2.707161 0.000000 3.104011 5.096689 3.774352 4.631209 2.818854 4.787085 6.375931 2.178719 1.094087 2.797631 2.865895 3.964925 2.169190 4.222662 4.416978 5.568909 5.125120 5.872092 5.803111 5.277959 6.368831 6.301078 6.645246 5.527884 5.169963 3.044892 0.000000 2.436561 6.471360 3.938719 5.253220 3.415557 4.670118 5.803429 2.139630 1.091110 4.044396 2.750222 4.351325 2.167067 5.430191 3.791625 4.733173 6.121249 4.643540 5.490756 4.951758 7.484440 7.607491 6.083854 4.289779 3.744033 2.419468 1.749946 0.000000 5.070801 2.472222 4.306401 2.650750 2.126564 4.101468 6.187188 3.134606 3.235794 1.093332 4.059251 2.706217 3.324041 2.116791 6.291894 7.156924 3.434613 7.604687 5.124506 4.972615 4.281572 3.807058 6.259275 6.914283 6.655838 3.955306 2.923295 4.310436 0.000000 3.749891 3.079860 2.968426 3.789763 2.071657 4.415169 6.121522 2.514292 2.786437 1.091111 2.805230 3.298740 3.660146 2.128339 4.795496 5.805741 3.030511 6.494727 5.678227 4.835341 4.187084 4.158937 6.551619 6.104070 6.097585 3.574296 2.240804 3.651160 1.769000 0.000000 4.872642 4.942080 5.094907 3.158043 2.709873 3.834507 5.818478 2.829441 2.186016 3.044828 4.286615 2.943667 1.092655 4.403786 6.317163 7.088394 5.522335 7.028456 4.399604 4.894864 6.572315 6.233541 5.555504 6.158840 5.438602 3.150196 2.540773 3.084893 2.564792 3.396947 0.000000 4.849811 6.444863 5.789889 4.886464 4.011254 5.123133 6.787561 3.495579 2.171059 4.353806 4.743880 4.491687 1.092377 5.825841 6.256612 7.154154 6.899377 6.942005 5.597669 5.978062 8.047984 7.761265 6.570908 6.272505 5.399411 3.727027 2.507218 2.504091 3.976188 4.314228 1.765638 0.000000 4.460292 6.359387 5.207818 4.026691 3.326998 3.687472 5.177660 2.790619 2.176034 4.223760 4.197872 3.451983 1.094480 5.577243 5.879171 6.433768 6.459391 6.019115 3.980650 4.535194 7.662740 7.559683 4.867022 5.057606 4.086916 2.538074 3.081079 2.524710 4.085661 4.456148 1.765826 1.766894 0.000000 2.081624 7.055496 2.520197 7.187629 4.959986 6.203393 6.418132 4.067555 4.654966 5.277219 2.592695 6.113940 6.159826 5.774419 1.091744 2.171596 5.542542 3.523238 7.408575 5.557026 6.824024 7.586778 7.482890 4.262403 5.037057 4.495899 4.608337 4.383282 6.209190 4.567457 6.656057 6.738849 6.486835 0.000000 2.009027 8.231315 3.721799 7.848309 5.613136 6.675596 6.788942 4.365113 4.549461 6.133072 3.218817 6.720005 5.968366 6.950301 1.090577 2.169819 6.943077 2.873149 7.699781 6.102584 8.304873 8.947078 7.721789 3.871181 4.422155 4.568842 4.670043 3.882804 6.912576 5.418294 6.714529 6.366537 6.173916 1.782238 0.000000 2.828599 7.563084 2.694641 6.908992 5.031452 5.287677 4.699933 4.234604 5.325187 5.866373 2.960437 5.746268 6.580563 6.205243 2.152588 1.093203 5.720684 2.178275 6.281782 4.217309 6.990886 7.949919 5.949379 2.672299 3.865840 4.120463 5.723590 5.094568 6.863730 5.575273 7.049245 7.381262 6.532121 2.444885 3.063139 0.000000 3.378650 8.959909 4.025131 8.453678 6.421981 6.866456 6.258077 5.402262 6.154808 7.149987 4.071803 7.273259 7.497170 7.609696 2.109919 1.095634 7.190675 2.174692 7.810357 5.863010 8.457836 9.392735 7.451855 3.451131 4.582159 5.331878 6.463265 5.659263 8.105378 6.658575 8.127803 8.126527 7.485147 2.478582 2.436664 1.754672 0.000000 4.745395 3.270216 2.551717 4.208158 3.150650 4.201674 5.116655 3.933648 5.186274 3.012062 3.505266 3.678794 6.070738 2.169064 5.199386 5.511105 1.077693 6.437871 5.509928 3.951165 2.267940 3.285464 5.941406 6.006350 6.517923 4.503192 5.122379 5.868505 4.001712 3.242581 5.764574 7.008890 6.434901 4.748612 6.206800 4.727545 6.220353 0.000000 4.047356 9.744037 4.969366 8.386974 6.666109 6.399101 5.306300 5.558795 6.312752 7.765630 4.706295 7.185335 7.330246 8.386169 3.456404 2.150489 8.088222 1.096749 6.973554 5.358455 9.407383 10.278413 6.347194 2.113531 3.183173 5.034250 6.966173 5.722080 8.613658 7.511173 8.050347 7.980984 6.980836 4.287644 3.685624 2.629669 2.336722 7.154316 0.000000 3.022056 9.299172 4.664830 7.970125 6.074948 6.222802 5.692639 4.745067 5.120180 7.090985 4.031383 6.774116 6.160910 7.967597 2.699499 2.180703 7.932560 1.095750 6.868192 5.486983 9.336321 10.028680 6.540068 2.147681 2.667919 4.327703 5.739343 4.341792 7.824089 6.708372 7.012644 6.651340 5.901473 3.751569 2.575696 3.068045 2.649429 7.123846 1.757220 0.000000 6.556663 6.214810 6.081240 2.825698 4.003284 2.151282 3.323444 4.516988 5.207840 5.127879 5.709075 2.786878 4.551594 5.651513 7.735598 7.680763 6.120302 7.255100 1.076100 3.242288 6.940195 6.956908 2.245979 5.834566 5.191426 3.920122 6.022469 5.819872 5.132275 5.985689 4.201580 5.447583 3.913203 8.205434 8.444343 7.255290 8.749724 6.156000 7.911645 7.670875 0.000000 3.811154 5.378577 2.536218 3.876735 2.814358 2.150957 2.137241 2.910477 4.436238 3.986692 2.806816 2.823246 5.116039 4.159006 4.443104 4.147885 3.835499 4.354945 3.246546 1.078688 5.036710 5.799060 3.201301 3.393336 3.814564 2.602499 5.031495 4.824217 4.848031 4.367844 5.145700 6.175892 4.935444 4.669919 5.433487 3.392871 5.102821 3.150090 4.980255 5.147163 4.217387 0.000000 7.468957 3.273647 5.295013 5.399359 5.323778 6.121941 7.090649 6.445469 7.549370 4.744155 6.227740 5.453625 8.182287 3.282240 7.872724 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6.785035 7.086471 2.770351 4.186893 8.648450 9.395671 0.000000 3.680679 7.945963 3.831398 6.158753 4.824284 4.014934 2.784571 4.048060 5.174763 6.122412 3.628640 5.006240 5.940053 6.650298 3.859781 2.879663 6.390063 2.208268 4.530701 2.902931 7.666333 8.467687 3.879646 1.088713 2.080234 3.302721 5.982849 4.965615 6.929740 6.193034 6.428713 6.815752 5.477880 4.571386 4.563806 2.565707 3.731761 5.556367 2.532549 3.097945 5.526869 2.754554 8.079153 9.507683 4.436197 0.000000 4.136931 8.049030 4.858631 5.534396 4.565928 3.509288 2.987169 3.695484 4.335361 5.994889 4.137680 4.503315 4.543112 6.895761 4.942771 4.531354 7.084217 3.506721 3.551508 3.174685 8.386383 8.855604 3.201160 2.104820 1.084792 2.629592 5.381866 4.095177 6.476295 6.196058 5.141280 5.305170 3.756495 5.822394 5.384732 4.552465 5.502990 6.535801 4.074858 3.747696 4.251101 3.646150 9.022120 9.824206 3.634396 2.402848 0.000000 3.480109 8.720558 5.012751 6.636195 5.180783 4.896196 4.664647 3.904911 4.074187 6.420531 4.066958 5.546984 4.554751 7.509634 4.151155 3.972024 7.775098 2.801188 5.197117 4.579236 9.173949 9.628143 5.025444 2.114789 1.086494 3.115032 5.021865 3.390125 6.902986 6.314769 5.439316 5.047707 3.960408 5.186274 4.234540 4.434911 4.828159 7.184050 3.509655 2.489825 5.802283 4.717349 9.858367 10.629311 5.486175 3.064262 1.855251 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002289 0.1728725 0.1474610 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= 1182 RedAO= T EigKep= 2.44D-06 NBF= 1182 NBsUse= 1180 1.00D-06 EigRej= 9.21D-07 NBFU= 1180 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= 1311 1311 1311 1311 1311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26537703642 -1165.33971720363 -0.074340167209 -1165.33962706227 0.000090141356 -1165.34002196823 -0.000394905951 -1165.34010402138 -0.000082053152 -1165.34011106389 -0.000007042509 -1165.34011159741 -0.000000533526 -1165.34011165804 -0.000000060630 -1165.34011166512 -0.000000007074 -1165.34011166594 -0.000000000824 -1165.34011166630 -0.000000000355 -1165.34011167 11 1.160159965198e+03 -7.438711620929e+03 2.752406191170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT22189.700S Fri Jan 21 18:48:10 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Single Point pefurazoate CONF1179 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3401117 RMSD=5.923e-09 Dipole=-0.0468068,-1.2758613,1.5893874 Quadrupole=-4.6695157,3.0886297,1.580886,1.3012859,3.6898272,-0.1769487 PG=C01 [X(C18H23N3O4)] 0 0.2735832894 -2.3530220179 1.754358758 0 -3.8444457786 1.8239693251 -1.08268023 0 -0.6526461894 -1.862037683 -0.2410595275 0 -0.6749864451 2.9574376861 -0.5007404218 0 -0.7451475417 0.8406758126 0.3660693977 0 1.1925502107 1.6320845913 -0.7118936066 0 2.9035040898 0.6212263393 -1.7094088896 0 -0.0240151985 -0.0619876352 1.2651077364 0 -0.3259862836 0.2025046308 2.7551688073 0 -2.2128154846 0.9081523193 0.4734380683 0 -0.2047284556 -1.5164052831 0.826608887 0 -0.142865573 1.8949851482 -0.2699333666 0 0.0057267029 1.6415544784 3.1558856984 0 -2.8730215498 0.8889978378 -0.8661206192 0 0.3785997009 -3.7589540155 1.4007692757 0 1.5574912044 -4.0448491338 0.4766773598 0 -2.7188601272 0.1077249085 -1.9689869573 0 2.9139164753 -3.5051674452 0.9829978542 0 2.2162605006 2.5656122803 -0.7786352712 0 1.6676317548 0.4802146708 -1.3092554295 0 -3.6557134217 0.5955322484 -2.9390322732 0 -4.3107886473 1.6300258591 -2.3494277721 0 3.2601147103 1.9171387636 -1.375232725 0 3.1820738996 -2.0724619108 0.6087264712 0 3.4527904325 -1.0814199065 1.4548530922 0 1.0453178617 0.1134886757 1.130835679 0 -1.3739113712 -0.0225341867 2.9747975434 0 0.2694205899 -0.5016505146 3.3384158893 0 -2.5263460542 1.8084133868 1.0087913406 0 -2.5274120397 0.0400094011 1.0547126974 0 -0.594173505 2.3664843401 2.6004651601 0 -0.1822730753 1.7979830777 4.2205331463 0 1.0597035599 1.8670376799 2.9656865205 0 -0.5617069416 -4.0814690411 0.9494231709 0 0.5081698311 -4.2527338906 2.3644861478 0 1.3440069363 -3.6499421462 -0.5201005117 0 1.6076565489 -5.1347770438 0.3769102457 0 -2.024200864 -0.7112524229 -2.0592422194 0 3.7058691846 -4.1187930539 0.536754725 0 2.991458515 -3.636596439 2.0680703277 0 2.0826519959 3.5667703377 -0.407389595 0 1.0442730334 -0.3928812403 -1.4219251952 0 -3.8157674689 0.225055831 -3.9391498415 0 -5.0885711892 2.3006355063 -2.6730523429 0 4.2445489226 2.3015258343 -1.5906908282 0 3.1726325565 -1.8513229042 -0.457249495 0 3.667334574 -0.082057631 1.0915080611 0 3.4780597649 -1.2387960146 2.5295922767