Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1031 gas EM64L-G16RevC.01 19-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-3045831/Gau-33727.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045831/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1031/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 CONF1031 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 1.3254 1.4325 1.3541 1.3449 1.2008 1.2058 1.45 1.4637 1.3552 1.4183 1.3794 1.3654 1.2955 1.3675 1.5355 1.527 1.093 1.5211 1.091 1.0901 1.4922 1.0894 1.0895 1.0893 1.0917 1.0892 1.3561 1.5171 1.0892 1.0923 1.531 1.0915 1.0937 1.4253 1.076 1.4964 1.0936 1.0937 1.359 1.0764 1.0787 1.3521 1.0771 1.0773 1.0782 1.3263 1.0873 1.0814 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.3892 107.7983 119.342 124.6065 115.7986 128.7139 124.3038 106.5301 105.6407 113.4754 110.0371 108.0048 113.1524 105.8843 105.7759 112.4542 110.9041 107.4808 110.5125 109.1417 106.0845 116.0614 108.0469 107.5979 109.383 109.2698 106.0091 124.6286 110.927 124.3931 124.23 119.5877 116.1782 110.2743 111.144 112.6888 107.4125 107.3232 107.7735 116.9517 109.5225 133.5184 111.9919 104.8932 110.2741 110.894 110.5933 107.9842 111.3232 109.8765 109.6019 108.9501 109.8695 107.1241 106.4031 125.9434 127.6524 113.1047 109.8616 108.1759 110.0081 109.1819 106.2597 105.1051 122.5535 132.2045 111.8889 121.7925 126.3117 105.9895 127.4349 126.575 110.2833 116.6721 133.0406 110.8051 121.5811 127.6087 125.1886 115.8864 118.9239 121.7217 121.7232 116.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1793 -177.6679 -84.0824 155.5594 39.5301 -179.7214 -0.5786 0.3761 179.7457 -56.8544 71.0733 -173.9135 117.1144 -114.958 0.0552 93.6026 -29.6211 -143.678 -80.8854 155.891 41.834 -161.0375 19.7099 13.1236 -166.129 -129.2266 50.0628 41.9911 -138.7195 173.5266 -2.6963 1.0864 -175.1366 -174.656 6.2374 -1.7945 179.0989 1.6913 -179.2511 -0.9603 178.2803 -59.9067 64.4068 179.9518 173.7956 -61.8909 53.6541 58.3844 -177.3021 -61.757 -178.6679 3.8364 -50.5622 131.9421 64.9136 -112.5821 -177.195 -58.1886 62.9047 58.2754 177.2819 -61.6248 -58.0189 60.9876 -177.9191 -106.2648 74.8493 16.2584 -162.6274 131.8981 -46.9878 0.546 -179.8029 179.4923 -0.8565 -178.4304 60.7847 -56.6737 -61.6309 177.5842 60.1257 58.1367 -62.6482 179.8934 63.4056 -59.9362 -175.5266 -175.2674 61.3908 -54.1996 -58.1956 178.4626 62.8722 -0.3086 179.961 -179.9519 0.3177 -119.7475 59.8598 3.5134 -176.8792 119.7556 -60.6371 -0.1094 -179.2927 175.5919 -3.5915 -0.0398 -179.2691 179.6936 0.4644 -179.7786 -0.5315 0.625 179.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2255.9411253994 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= 2.18D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.67D-07 NBFU= 687 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00217 0.00381 0.00485 0.00609 0.00810 0.00912 0.01190 0.01230 0.01259 0.01505 0.01655 0.01751 0.01887 0.01988 0.02097 0.02273 0.02303 0.02370 0.02454 0.02465 0.02538 0.02569 0.02650 0.02878 0.03035 0.03066 0.03100 0.03682 0.03871 0.04083 0.04164 0.04753 0.04856 0.04928 0.04972 0.05141 0.05290 0.05475 0.05534 0.05699 0.05784 0.06022 0.06480 0.06715 0.06914 0.08244 0.08276 0.09509 0.10345 0.11631 0.12105 0.12220 0.12931 0.13623 0.13806 0.15036 0.15799 0.15888 0.15991 0.15999 0.16000 0.16000 0.16001 0.16001 0.16009 0.16092 0.16145 0.17514 0.20690 0.21756 0.21902 0.22008 0.22041 0.22234 0.22353 0.23197 0.23774 0.24102 0.24494 0.24652 0.24812 0.25084 0.25236 0.26477 0.26899 0.27812 0.28820 0.29761 0.30350 0.30731 0.31525 0.32596 0.33249 0.33780 0.34328 0.34395 0.34400 0.34402 0.34467 0.34617 0.34641 0.34816 0.34874 0.34896 0.34935 0.34978 0.35048 0.35147 0.35431 0.35652 0.35848 0.36132 0.36228 0.36316 0.36348 0.36431 0.36556 0.36757 0.38006 0.39723 0.42127 0.44626 0.46225 0.47007 0.47221 0.48536 0.50352 0.51212 0.52831 0.54895 0.55382 0.59593 0.60598 0.64037 0.65925 1.02956 1.03869 -3.29282268e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.53413 2.74845 2.59488 2.57767 2.28179 2.29634 2.76787 2.79621 2.57609 2.70745 2.63174 2.60359 2.46979 2.61258 2.91807 2.89688 2.06021 2.89056 2.06359 2.06279 2.82285 2.05767 2.05859 2.06401 2.06838 2.06278 2.57175 2.87731 2.05767 2.06359 2.91223 2.06493 2.07008 2.70918 2.03579 2.84235 2.07043 2.07162 2.58089 2.03457 2.03809 2.56798 2.03799 2.03514 2.03869 2.51528 2.05945 2.04888 2.05279 2.04693 1.87131 2.08455 2.17692 2.01695 2.24543 2.17100 1.85829 1.84325 1.97850 1.92349 1.88195 1.96439 1.86232 1.84524 1.96019 1.92080 1.86484 1.92582 1.92299 1.86594 2.01394 1.87908 1.86251 1.91596 1.90966 1.87757 2.17398 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2.70745 2.63174 2.60358 2.46978 2.61258 2.91807 2.89684 2.06022 2.89056 2.06360 2.06279 2.82286 2.05766 2.05859 2.06401 2.06838 2.06279 2.57175 2.87730 2.05767 2.06359 2.91223 2.06494 2.07008 2.70919 2.03579 2.84235 2.07043 2.07162 2.58089 2.03457 2.03809 2.56798 2.03799 2.03514 2.03869 2.51528 2.05945 2.04888 2.05279 2.04693 1.87131 2.08455 2.17693 2.01695 2.24543 2.17101 1.85828 1.84325 1.97849 1.92351 1.88198 1.96437 1.86230 1.84524 1.96019 1.92082 1.86485 1.92581 1.92298 1.86593 2.01394 1.87907 1.86250 1.91598 1.90966 1.87756 2.17400 1.92888 2.17990 2.16700 2.09187 2.02419 1.92671 1.93652 1.94948 1.88279 1.88015 1.88581 2.03767 1.91407 2.33127 1.93788 1.82218 1.90151 1.95064 1.93886 1.90882 1.95325 1.89937 1.90111 1.91083 1.92036 1.87723 1.86020 2.18123 2.24155 1.97555 1.91574 1.88446 1.92002 1.90373 1.86041 1.83710 2.12460 2.31986 1.95179 2.11595 2.21542 1.85528 2.22369 2.20420 1.92391 2.02506 2.33414 1.93387 2.11904 2.23019 2.18817 2.01702 2.07796 2.12425 2.12044 2.03847 -0.02250 -3.13446 -1.43196 2.74654 0.70880 3.12026 -0.00383 0.00197 3.13244 -0.96556 1.25390 -3.02311 2.06650 -1.99722 0.00895 1.60873 -0.53751 -2.54894 -1.43311 2.70384 0.69241 -2.79732 0.36128 0.23854 -2.88604 -2.28231 0.84306 0.70055 -2.45728 3.02352 -0.06417 0.01838 -3.06931 -3.04285 0.10538 -0.03034 3.11789 0.02862 -3.12007 -0.01629 3.11154 -1.07220 1.08070 3.10052 3.01310 -1.11718 0.90264 0.99675 -3.13354 -1.11372 3.10869 -0.00315 -0.94720 2.22414 1.07941 -2.03243 -3.11341 -1.02705 1.07828 1.01967 3.10603 -1.07182 -1.03673 1.04963 -3.12822 -1.82158 1.29726 0.30496 -2.85939 2.36164 -0.80270 0.00411 3.12551 -3.11591 0.00549 -3.09919 1.06991 -0.97194 -1.07228 3.09682 1.05497 1.06500 -1.04909 -3.09094 1.13912 -1.01342 -3.03489 -3.03662 1.09402 -0.92745 -0.97705 -3.12959 1.13212 -0.00282 -3.14073 -3.12330 0.02198 -2.09045 1.04233 0.05972 -3.09068 2.09450 -1.05590 -0.00183 -3.12855 3.07715 -0.04958 0.00052 -3.12724 3.13848 0.01072 -3.14125 -0.00711 0.00944 -3.13960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001353 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.119581e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.341 1.4544 1.3732 1.364 1.2075 1.2152 1.4647 1.4797 1.3632 1.4327 1.3927 1.3778 1.307 1.3825 1.5442 1.533 1.0902 1.5296 1.092 1.0916 1.4938 1.0889 1.0894 1.0922 1.0945 1.0916 1.3609 1.5226 1.0889 1.092 1.5411 1.0927 1.0954 1.4336 1.0773 1.5041 1.0956 1.0963 1.3657 1.0766 1.0785 1.3589 1.0785 1.077 1.0788 1.331 1.0898 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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109.0755 106.5939 105.2583 121.7305 132.9178 111.8287 121.2347 126.9353 106.2997 127.4083 126.2916 110.232 116.0284 133.7355 110.8023 121.4127 127.7796 125.3727 115.567 119.0585 121.7105 121.4923 116.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.2892 -179.5896 -82.0427 157.3677 40.6129 178.7786 -0.2207 0.1147 179.4772 -55.3203 71.8461 -173.2098 118.4033 -114.4303 0.5138 92.1725 -30.7973 -146.0441 -82.1114 154.9188 39.672 -160.2736 20.703 13.668 -165.3555 -130.7623 48.3061 40.1374 -140.7943 173.2311 -3.6787 1.0537 -175.8561 -174.3407 6.0425 -1.7412 178.6421 1.6432 -178.7668 -0.9361 178.2779 -61.4321 61.92 177.6466 172.6391 -64.0087 51.7179 57.109 -179.5389 -63.8123 178.1272 -0.1663 -54.2582 127.4483 61.86 -116.4335 -178.3821 -58.843 61.783 58.4271 177.9662 -61.4078 -59.3976 60.1415 -179.2325 -104.3733 74.326 17.4681 -163.8326 135.307 -45.9937 0.2355 179.0806 -178.531 0.314 -177.5596 61.3122 -55.677 -61.4251 177.4467 60.4574 61.0306 -60.0976 -177.0869 65.2688 -58.0629 -173.8846 -173.9836 62.6847 -53.1369 -55.9782 -179.3099 64.8684 -0.1609 -179.9519 -178.9528 1.2562 -119.7712 59.7236 3.425 -177.0801 120.0094 -60.4957 -0.1034 -179.2547 176.307 -2.8443 0.0281 -179.1791 179.8222 0.6149 -179.9806 -0.4074 0.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553771701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.423318 0.000000 2.237764 4.934218 0.000000 5.759007 4.457394 4.595383 0.000000 3.605041 3.410521 2.728609 2.264708 0.000000 4.614375 5.579826 3.983334 2.270292 2.354603 0.000000 5.989538 7.615060 5.782975 4.087417 4.508915 2.204849 0.000000 2.352499 3.861854 2.417685 3.582032 1.449994 2.837102 4.647076 0.000000 2.843705 3.295919 3.568696 4.469179 2.496782 4.048879 5.686644 1.535459 0.000000 4.312263 2.427340 3.095783 2.702415 1.463653 3.669722 5.862495 2.514895 3.060804 0.000000 1.325426 4.631030 1.200820 4.573949 2.439555 3.704656 5.412007 1.526991 2.555983 3.120378 0.000000 4.619318 4.331570 3.658195 1.205765 1.355226 1.418301 3.554192 2.484188 3.560363 2.388610 3.489401 0.000000 4.239473 3.437903 4.869540 4.337733 3.021274 4.120713 5.509104 2.540788 1.521122 3.623630 3.905513 3.652870 0.000000 5.336080 1.354106 4.487051 3.147533 2.507608 4.525537 6.599489 3.408088 3.342145 1.492220 4.310176 3.179059 3.407377 0.000000 1.432525 6.509389 2.702644 6.907918 4.807307 5.732712 6.991104 3.704965 4.215502 5.359349 2.369472 5.794111 5.648195 6.479774 0.000000 2.445711 6.400340 3.269661 7.622734 5.445590 6.814183 8.300747 4.469106 4.684722 5.618999 3.149857 6.606889 6.190097 6.614176 1.517125 0.000000 6.539649 2.213611 5.686333 3.130700 3.382195 4.910305 6.801031 4.423479 4.327035 2.617784 5.501849 3.579672 3.946865 1.356145 7.744229 7.951669 0.000000 3.794631 7.829062 4.421710 8.952690 6.845967 8.070734 9.435138 5.918419 6.208274 6.992618 4.512541 7.946204 7.708405 8.043460 2.516897 1.530982 9.389149 0.000000 4.170545 6.435507 3.611742 3.458163 3.040577 1.379417 2.244380 3.097634 4.491730 4.370614 3.434251 2.522220 4.897049 5.480573 5.052554 6.294199 6.070554 7.390234 0.000000 5.707229 6.479678 5.319359 2.891276 3.545835 1.365366 1.295484 3.947066 4.920292 4.814304 4.945067 2.461412 4.626163 5.417578 6.852978 8.015771 5.531136 9.269290 2.199716 0.000000 7.281295 2.213070 6.691135 4.509545 4.522990 6.147326 7.958105 5.310693 4.819175 3.709747 6.395952 4.876008 4.274010 2.227644 8.488522 8.539385 1.425328 9.989741 7.306542 6.693963 0.000000 6.646583 1.344904 6.257349 5.100148 4.481308 6.435892 8.349614 4.983999 4.251476 3.574452 5.904248 5.184073 3.968662 2.180756 7.777606 7.653955 2.218430 9.083495 7.439793 7.150038 1.352090 0.000000 5.136714 7.594398 4.886169 4.337790 4.263992 2.174102 1.367523 4.220455 5.460907 5.638017 4.620720 3.563609 5.652294 6.630982 5.957623 7.319547 7.080246 8.339368 1.359007 2.122183 8.288520 8.509536 0.000000 4.349005 8.865579 5.477666 9.905186 7.767703 8.765566 9.875016 6.661072 6.846748 8.098524 5.349608 8.819388 8.272482 9.111875 3.045998 2.526051 10.437489 1.496355 7.991396 9.852147 11.002641 10.079145 8.767039 0.000000 5.050504 9.933297 6.118743 10.523846 8.484872 9.186838 10.066170 7.382320 7.729014 8.951418 6.047223 9.412933 9.119123 10.061776 3.692336 3.586165 11.365987 2.507113 8.252607 10.206129 12.025436 11.174606 8.880277 1.326327 0.000000 2.610265 4.782866 3.025025 3.734020 2.068026 2.348153 3.778394 1.092954 2.114428 3.408955 2.105643 2.558635 2.714218 4.240180 3.947860 4.990885 5.068589 6.365455 2.469667 3.260219 5.988106 5.792950 3.372069 6.924425 7.495995 0.000000 3.190183 2.542295 3.639769 4.801708 2.810356 4.789434 6.609810 2.177884 1.090951 2.822985 2.835078 4.040293 2.160320 2.932826 4.390152 4.504375 4.060867 6.026146 5.261794 5.760714 4.389966 3.586594 6.347541 6.807040 7.818447 3.038017 0.000000 2.464297 4.216863 3.866840 5.426537 3.401698 4.659232 6.040947 2.133400 1.090058 4.051937 2.718399 4.423643 2.142299 4.404189 3.759294 4.270875 5.401242 5.746564 4.860541 5.467681 5.806036 5.134952 5.709179 6.181704 7.046914 2.413722 1.742798 0.000000 3.814382 2.493974 2.600398 3.733251 2.077705 4.367085 6.541302 2.588954 3.010550 1.089350 2.718956 3.253491 3.944854 2.119525 4.697929 4.734691 3.423829 6.078846 4.811352 5.605402 4.274078 3.805683 6.133411 7.248915 8.170505 3.635022 2.520743 3.842166 0.000000 5.006312 3.201753 3.369671 2.507562 2.072056 3.816858 5.992551 3.325514 4.102742 1.089463 3.721307 2.521300 4.622824 2.118178 5.913122 6.178467 2.899039 7.438740 4.480717 4.957077 4.137552 4.217502 5.748170 8.627533 9.413780 4.103505 3.896265 5.067598 1.740182 0.000000 4.847745 3.646908 5.700931 5.318567 4.028452 5.200581 6.484682 3.482814 2.156115 4.422445 4.701447 4.712705 1.089338 3.961124 6.192453 6.579576 4.419629 8.082830 5.956508 5.631736 4.398542 3.928923 6.665105 8.570970 9.486935 3.694260 2.488482 2.465692 4.627417 5.459010 0.000000 4.418568 4.461569 5.200741 4.439141 3.360015 3.786059 4.785652 2.789977 2.168764 4.287524 4.182344 3.687606 1.091672 4.239234 5.835502 6.602776 4.651025 8.079615 4.515025 4.039835 5.093770 4.960765 5.039465 8.515253 9.237513 2.512455 3.071830 2.498724 4.700028 5.194503 1.757879 0.000000 4.899332 2.913722 5.069001 3.634345 2.770044 3.949716 5.487715 2.848491 2.185946 3.157085 4.294128 3.215937 1.089213 2.658845 6.302719 6.798217 2.949884 8.325118 4.962186 4.422105 3.343347 3.297291 5.766561 9.024551 9.884957 3.138366 2.544952 3.069640 3.715813 4.064736 1.754891 1.761836 0.000000 2.010131 7.304549 3.691031 7.638247 5.565160 6.237827 7.218402 4.326722 4.698820 6.257268 3.192268 6.475800 6.026466 7.313221 1.089230 2.160274 8.540788 2.784466 5.473530 7.225713 9.242311 8.520750 6.181769 2.732578 3.186811 4.354573 5.003952 4.031816 5.658137 6.865522 6.493135 6.077914 6.804254 0.000000 2.080754 6.957887 2.471443 6.807739 4.891085 5.580674 6.780385 4.002554 4.836766 5.471038 2.554585 5.728603 6.237340 6.749753 1.092263 2.158800 7.986696 2.753489 4.728526 6.729238 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9.949284 9.269251 1.089811 2.090076 7.150827 6.741330 5.981486 7.547082 9.075406 8.295723 8.385579 8.963112 3.134288 4.184665 3.836564 2.658302 11.223667 3.093089 2.545223 7.719043 11.034748 11.968941 9.981588 9.283902 0.000000 5.814163 10.740798 7.103998 11.449111 9.375034 9.988315 10.726439 8.177475 8.409087 9.917159 6.923879 10.296601 9.727750 10.953404 4.539092 4.492062 12.239993 3.507049 9.017016 10.944698 12.827898 11.943165 9.541160 2.112880 1.084219 8.218274 8.573227 7.601000 9.154454 10.465077 10.031450 9.766754 10.560205 3.847552 4.768020 5.468323 4.696267 12.775161 3.732045 4.118105 8.235721 11.855709 13.854808 12.097856 9.278785 2.430452 0.000000 5.317615 10.208882 6.068749 10.548458 8.594578 9.181286 10.026931 7.589365 8.104678 9.072539 6.173243 9.454782 9.517210 10.260539 3.892465 3.914672 11.558882 2.785435 8.140026 10.226654 12.293818 11.498841 8.750530 2.112408 1.086287 7.699985 8.225945 7.485590 8.307777 9.458948 9.983226 9.606330 10.210268 3.533693 3.725737 4.679752 4.532267 12.011255 2.461701 3.526000 7.241689 11.182077 13.353785 11.774292 8.487965 3.069952 1.848639 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683630 0.1346033 0.0991535 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= 702 702 702 702 702 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 2246.2830475285 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 -0.0556407747 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2235.2975029347 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 -0.0544024480 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.9998907179 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 -0.0554987133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.7767320959 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 -0.0553408801 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.2897655187 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 -0.0555542487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.6174336185 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 -0.0554664278 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.9347749790 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 -0.0555457307 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.9973656745 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 -0.0555306002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8494043566 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 -0.0555339168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8531846281 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 -0.0555257077 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8413991921 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 -0.0555234713 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8433961829 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 -0.0555250436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8604420173 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 -0.0555275338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8518302731 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 -0.0555268702 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= 1.02D-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= 700 700 700 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54434653447 -1164.72683546706 -0.182488932593 -1165.13288509759 -0.406049630530 -1165.22523169817 -0.092346600574 -1165.25524285214 -0.030011153972 -1165.25607207158 -0.000829219438 -1165.25622986254 -0.000157790965 -1165.25624568563 -0.000015823091 -1165.25624689801 -0.000001212376 -1165.25624711201 -0.000000214000 -1165.25624713141 -0.000000019400 -1165.25624713350 -0.000000002094 -1165.25624713377 -0.000000000265 -1165.25624713363 0.000000000138 -1165.25624713398 -0.000000000353 -1165.25624713374 0.000000000245 -1165.25624713 16 1.161148455321e+03 -7.228609953851e+03 2.646319503168e+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. 1.53082549e+00 -1.74016151e+00 6.78888164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.000540069 0.004341479 0.011880584 0.005142069 -0.015408234 0.009059605 0.000501070 -0.006528292 -0.011556477 -0.010049754 0.007639238 -0.011477650 0.000169165 0.000007501 -0.000137395 -0.002332305 -0.002308460 0.000562128 0.010264172 0.011250691 0.002489035 0.003735080 0.000735621 0.005881843 -0.002027512 -0.002228839 0.003825022 -0.005339024 -0.006449157 -0.004121332 -0.002097865 0.006782590 -0.000704757 0.001639100 -0.003163280 0.003275939 -0.002019393 0.003590446 0.001154804 0.008931030 0.001655629 -0.008630206 0.007417878 -0.007672087 0.000854535 -0.004062020 -0.000121340 -0.000746809 0.000719126 0.006777081 -0.005210323 -0.000291834 -0.003005011 -0.001627489 0.004249271 -0.010897284 -0.001024893 -0.011223026 0.011611856 0.000402632 -0.003980056 0.006616038 -0.001763133 -0.013793834 0.001338682 0.007822647 0.011992884 -0.005089060 0.000622952 -0.001245745 -0.000894687 0.001614650 0.004096317 -0.001030345 0.000512318 -0.000422228 -0.001511552 -0.001013335 -0.001257481 -0.000343132 -0.001997813 0.001729491 -0.001294226 0.000006340 0.000034305 0.000188830 0.001389807 0.000835466 0.001837909 -0.000486033 -0.001374592 -0.000106375 0.001754920 0.001926194 0.001048977 0.000143453 -0.000549651 -0.000203891 -0.002068586 -0.000329722 0.000748792 0.000656597 -0.001177639 0.001715414 -0.001565902 -0.000270135 0.001758899 -0.001269907 -0.000229171 0.001079713 0.001315395 0.001673307 -0.000098335 -0.000341150 0.000988954 0.000130634 -0.001194044 -0.001373074 -0.001278702 0.000232680 -0.001440337 -0.000457470 0.000457337 -0.000961329 -0.000753533 -0.000420572 -0.000695628 0.000558435 0.000088473 0.000503897 -0.000621034 0.000126747 0.000763383 -0.000208530 -0.000091721 -0.001116203 0.000237925 0.001440467 0.001136406 -0.000084711 0.001769912 0.000670924 0.000105186 -0.001891293 0.015408234 0.004436820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25970750688 -1165.25970837742 -0.000000870547 -1165.25970838221 -0.000000004788 -1165.25970838625 -0.000000004036 -1165.25970838674 -0.000000000492 -1165.25970838691 -0.000000000173 -1165.25970838690 0.000000000016 -1165.25970838678 0.000000000115 -1165.25970838678 0.000000000000 -1165.25970838692 -0.000000000135 -1165.25970839 10 1.160501224057e+03 -7.206026970492e+03 2.635469734646e+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) PT67791S Wed Jan 19 04:19:38 2022 1.50270968e+00 -1.74328988e+00 6.63802049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2597084 8.173E-10 3.858E-6 5.9011122,-4.6471753,-1.253937,-12.3330734,-0.5946131,2.003139 C01 [X(C18H23N3O4)] -0.712045 -1.741517 1.4825449 -0.000011540 0.000017801 -0.000000942 0.000002649 0.000002516 -0.000000418 -0.000001687 0.000001902 0.000005151 -0.000003762 0.000003278 -0.000002655 0.000010940 0.000009294 0.000002102 -0.000003052 0.000006698 -0.000005254 -0.000002232 0.000004429 -0.000002168 -0.000000200 -0.000006800 0.000001895 0.000002849 0.000002052 -0.000007051 -0.000006572 -0.000002755 -0.000002689 0.000002921 -0.000000958 -0.000007434 0.000003771 -0.000010768 0.000003259 0.000005589 -0.000002719 0.000000151 -0.000006258 -0.000005818 0.000001990 0.000004866 -0.000019479 -0.000001324 0.000002601 0.000006680 -0.000000756 0.000004009 0.000002039 -0.000005607 -0.000001614 0.000001078 0.000000297 0.000000508 -0.000007371 0.000000444 0.000003536 -0.000007079 0.000006401 -0.000001698 0.000001833 0.000002837 0.000000188 0.000001352 -0.000001790 -0.000000574 0.000000271 0.000003520 0.000000654 0.000000966 0.000000375 -0.000002531 -0.000000277 0.000000246 0.000002713 -0.000000667 0.000003135 -0.000002184 -0.000001174 0.000002040 -0.000000386 -0.000000284 0.000002476 0.000000998 0.000001750 -0.000000892 0.000001115 -0.000000211 0.000000168 -0.000001841 -0.000000274 -0.000000245 -0.000000683 0.000000926 0.000000054 -0.000001073 0.000001555 0.000000354 -0.000000947 0.000001819 0.000000529 0.000000223 0.000000814 0.000000666 -0.000001725 -0.000000533 0.000000881 -0.000001464 -0.000001674 0.000000660 -0.000000551 0.000000508 0.000001261 0.000000046 -0.000000556 -0.000000991 0.000000262 -0.000000673 -0.000000711 0.000000385 -0.000000591 0.000002047 0.000002180 0.000001391 -0.000000073 0.000000189 0.000000300 -0.000001376 0.000000597 -0.000001288 -0.000000700 -0.000000247 0.000001462 -0.000001013 -0.000000781 0.000000311 0.000000711 -0.000000507 -0.000000769 0.000000402 0.000000319 -0.000000305 0.000000036 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 CONF1031 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 CONF1031 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/CONF1031/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 1.341 1.4544 1.3732 1.364 1.2075 1.2152 1.4647 1.4797 1.3632 1.4327 1.3927 1.3778 1.307 1.3825 1.5442 1.533 1.0902 1.5296 1.092 1.0916 1.4938 1.0889 1.0894 1.0922 1.0945 1.0916 1.3609 1.5226 1.0889 1.092 1.5411 1.0927 1.0954 1.4336 1.0773 1.5041 1.0956 1.0963 1.3657 1.0766 1.0785 1.3589 1.0785 1.077 1.0788 1.331 1.0898 1.0842 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.2803 107.2184 119.4361 124.7281 115.563 128.6535 124.3893 106.472 105.6104 113.3599 110.2081 107.8279 112.5511 106.7031 105.7245 112.3109 110.0536 106.8472 110.3414 110.1795 106.9107 115.3903 107.6631 106.7139 109.7766 109.4155 107.5766 124.5597 110.5198 124.8969 124.1604 119.8552 115.9773 110.3928 110.9534 111.6966 107.8755 107.726 108.0493 116.7495 109.6678 133.5726 111.0332 104.404 108.9486 111.763 111.0879 109.367 111.9135 108.8257 108.9247 109.4824 110.0286 107.558 106.5816 124.9753 128.4314 113.1911 109.7637 107.9712 110.0093 109.0755 106.5939 105.2583 121.7305 132.9178 111.8287 121.2347 126.9353 106.2997 127.4083 126.2916 110.232 116.0284 133.7355 110.8023 121.4127 127.7796 125.3727 115.567 119.0585 121.7105 121.4923 116.7959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.2892 -179.5896 -82.0427 157.3677 40.6129 178.7786 -0.2207 0.1147 179.4772 -55.3203 71.8461 -173.2098 118.4033 -114.4303 0.5138 92.1725 -30.7973 -146.0441 -82.1114 154.9188 39.672 -160.2736 20.703 13.668 -165.3555 -130.7623 48.3061 40.1374 -140.7943 173.2311 -3.6787 1.0537 -175.8561 -174.3407 6.0425 -1.7412 178.6421 1.6432 -178.7668 -0.9361 178.2779 -61.4321 61.92 177.6466 172.6391 -64.0087 51.7179 57.109 -179.5389 -63.8123 178.1272 -0.1663 -54.2582 127.4483 61.86 -116.4335 -178.3821 -58.843 61.783 58.4271 177.9662 -61.4078 -59.3976 60.1415 -179.2325 -104.3733 74.326 17.4681 -163.8326 135.307 -45.9937 0.2355 179.0806 -178.531 0.314 -177.5596 61.3122 -55.677 -61.4251 177.4467 60.4574 61.0306 -60.0976 -177.0869 65.2688 -58.0629 -173.8846 -173.9836 62.6847 -53.1369 -55.9782 -179.3099 64.8684 -0.1609 -179.9519 -178.9528 1.2562 -119.7712 59.7236 3.425 -177.0801 120.0094 -60.4957 -0.1034 -179.2547 176.307 -2.8443 0.0281 -179.1791 179.8222 0.6149 -179.9806 -0.4074 0.5407 -179.8861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00195 0.00224 0.00248 0.00347 0.00369 0.00420 0.00544 0.00667 0.00724 0.00815 0.01067 0.01177 0.01267 0.01401 0.01485 0.01909 0.01928 0.02012 0.02047 0.02319 0.02451 0.02750 0.03122 0.03661 0.03882 0.03914 0.03992 0.04160 0.04254 0.04305 0.04354 0.04564 0.04595 0.04616 0.04618 0.04902 0.05048 0.05232 0.05505 0.05691 0.05828 0.05959 0.06044 0.06170 0.06860 0.06886 0.07244 0.07854 0.09056 0.09157 0.09846 0.10021 0.10130 0.10402 0.10559 0.10610 0.10680 0.11185 0.11299 0.11446 0.12054 0.12268 0.13295 0.13710 0.14300 0.14459 0.14802 0.16192 0.16484 0.16599 0.17709 0.18183 0.19830 0.19943 0.20267 0.20980 0.21179 0.21701 0.22276 0.23151 0.23363 0.23736 0.24141 0.24472 0.24817 0.26312 0.27512 0.27881 0.28829 0.29230 0.29576 0.31031 0.31148 0.31570 0.32171 0.32403 0.32686 0.32737 0.33045 0.33104 0.33258 0.33476 0.33570 0.33728 0.34018 0.34096 0.34176 0.34398 0.34430 0.34435 0.34978 0.35132 0.35224 0.35458 0.35702 0.36482 0.36861 0.37157 0.37222 0.37465 0.37535 0.37885 0.37919 0.39390 0.42642 0.43003 0.45430 0.46478 0.46956 0.47225 0.49165 0.54243 0.57725 0.61156 0.62368 0.82284 0.85501 Angle between quadratic step and forces= 76.62 degrees. 1 2 0.00031108 0.00000006 0.00000003 0.00000000 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 2.53413 2.74845 2.59488 2.57767 2.28179 2.29634 2.76787 2.79621 2.57609 2.70745 2.63174 2.60359 2.46979 2.61258 2.91807 2.89688 2.06021 2.89056 2.06359 2.06279 2.82285 2.05767 2.05859 2.06401 2.06838 2.06278 2.57175 2.87731 2.05767 2.06359 2.91223 2.06493 2.07008 2.70918 2.03579 2.84235 2.07043 2.07162 2.58089 2.03457 2.03809 2.56798 2.03799 2.03514 2.03869 2.51528 2.05945 2.04888 2.05279 2.04693 1.87131 2.08455 2.17692 2.01695 2.24543 2.17100 1.85829 1.84325 1.97850 1.92349 1.88195 1.96439 1.86232 1.84524 1.96019 1.92080 1.86484 1.92582 1.92299 1.86594 2.01394 1.87908 1.86251 1.91596 1.90966 1.87757 2.17398 1.92893 2.17986 2.16701 2.09187 2.02419 1.92672 1.93650 1.94947 1.88278 1.88017 1.88582 2.03766 1.91406 2.33128 1.93789 1.82219 1.90151 1.95063 1.93885 1.90881 1.95326 1.89937 1.90109 1.91083 1.92036 1.87724 1.86020 2.18123 2.24155 1.97556 1.91574 1.88445 1.92002 1.90373 1.86041 1.83710 2.12460 2.31985 1.95178 2.11595 2.21544 1.85528 2.22369 2.20420 1.92391 2.02508 2.33413 1.93387 2.11905 2.23017 2.18817 2.01702 2.07796 2.12425 2.12044 2.03847 -0.02250 -3.13443 -1.43192 2.74659 0.70883 3.12028 -0.00385 0.00200 3.13247 -0.96552 1.25395 -3.02308 2.06653 -1.99719 0.00897 1.60871 -0.53751 -2.54895 -1.43311 2.70384 0.69241 -2.79730 0.36133 0.23855 -2.88600 -2.28223 0.84310 0.70053 -2.45732 3.02345 -0.06421 0.01839 -3.06927 -3.04282 0.10546 -0.03039 3.11789 0.02868 -3.12007 -0.01634 3.11154 -1.07219 1.08071 3.10052 3.01312 -1.11716 0.90265 0.99674 -3.13354 -1.11373 3.10891 -0.00290 -0.94698 2.22439 1.07966 -2.03215 -3.11335 -1.02700 1.07832 1.01974 3.10610 -1.07177 -1.03668 1.04967 -3.12820 -1.82166 1.29723 0.30488 -2.85942 2.36155 -0.80274 0.00411 3.12555 -3.11595 0.00548 -3.09900 1.07010 -0.97175 -1.07207 3.09703 1.05518 1.06519 -1.04890 -3.09075 1.13915 -1.01339 -3.03486 -3.03659 1.09406 -0.92741 -0.97700 -3.12955 1.13217 -0.00281 -3.14075 -3.12332 0.02192 -2.09040 1.04237 0.05978 -3.09063 2.09456 -1.05585 -0.00180 -3.12859 3.07714 -0.04964 0.00049 -3.12727 3.13849 0.01073 -3.14125 -0.00711 0.00944 -3.13960 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00022 -0.00026 -0.00023 -0.00026 -0.00026 -0.00030 -0.00007 -0.00005 -0.00004 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 0.00007 0.00003 0.00007 0.00002 0.00008 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00017 -0.00017 -0.00018 -0.00020 -0.00019 -0.00020 -0.00016 -0.00016 -0.00017 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00000 0.00003 0.00002 0.00005 -0.00014 -0.00012 -0.00014 -0.00012 -0.00015 -0.00013 0.00001 0.00006 0.00005 0.00010 0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 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-0.00005 -0.00010 -0.00003 -0.00008 -0.00008 -0.00003 0.00012 0.00016 0.00013 0.00010 -0.00004 -0.00007 -0.00011 -0.00016 0.00005 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00022 -0.00026 -0.00023 -0.00026 -0.00026 -0.00030 -0.00007 -0.00005 -0.00004 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 0.00007 0.00003 0.00007 0.00002 0.00008 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00017 -0.00017 -0.00018 -0.00020 -0.00019 -0.00020 -0.00016 -0.00016 -0.00017 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00000 0.00003 0.00002 0.00005 -0.00014 -0.00012 -0.00014 -0.00012 -0.00015 -0.00013 0.00001 0.00006 0.00005 0.00010 0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00001 2.53412 2.74850 2.59486 2.57767 2.28179 2.29635 2.76787 2.79625 2.57607 2.70745 2.63174 2.60357 2.46978 2.61258 2.91806 2.89685 2.06022 2.89056 2.06360 2.06280 2.82285 2.05766 2.05859 2.06401 2.06838 2.06279 2.57176 2.87728 2.05766 2.06359 2.91223 2.06494 2.07008 2.70919 2.03579 2.84235 2.07043 2.07162 2.58090 2.03457 2.03809 2.56798 2.03799 2.03514 2.03869 2.51528 2.05945 2.04888 2.05279 2.04692 1.87132 2.08455 2.17693 2.01695 2.24544 2.17101 1.85829 1.84324 1.97850 1.92351 1.88198 1.96437 1.86230 1.84524 1.96020 1.92083 1.86484 1.92582 1.92297 1.86593 2.01394 1.87906 1.86250 1.91598 1.90967 1.87756 2.17400 1.92888 2.17990 2.16701 2.09186 2.02419 1.92671 1.93652 1.94948 1.88279 1.88015 1.88581 2.03767 1.91407 2.33127 1.93788 1.82217 1.90150 1.95065 1.93887 1.90882 1.95324 1.89938 1.90112 1.91083 1.92035 1.87723 1.86019 2.18125 2.24154 1.97555 1.91574 1.88447 1.92002 1.90373 1.86041 1.83709 2.12461 2.31985 1.95179 2.11596 2.21542 1.85528 2.22369 2.20421 1.92391 2.02506 2.33414 1.93387 2.11904 2.23018 2.18817 2.01702 2.07796 2.12425 2.12045 2.03847 -0.02249 -3.13446 -1.43196 2.74653 0.70879 3.12025 -0.00384 0.00198 3.13244 -0.96553 1.25394 -3.02308 2.06654 -1.99718 0.00899 1.60874 -0.53750 -2.54892 -1.43311 2.70384 0.69241 -2.79735 0.36124 0.23852 -2.88608 -2.28231 0.84307 0.70065 -2.45716 3.02358 -0.06411 0.01836 -3.06934 -3.04293 0.10531 -0.03034 3.11790 0.02864 -3.12006 -0.01632 3.11151 -1.07222 1.08070 3.10052 3.01309 -1.11717 0.90264 0.99674 -3.13353 -1.11372 3.10868 -0.00316 -0.94721 2.22413 1.07940 -2.03245 -3.11342 -1.02706 1.07828 1.01964 3.10601 -1.07184 -1.03675 1.04961 -3.12824 -1.82159 1.29726 0.30494 -2.85940 2.36163 -0.80271 0.00410 3.12552 -3.11592 0.00550 -3.09917 1.06993 -0.97193 -1.07227 3.09684 1.05498 1.06503 -1.04906 -3.09092 1.13910 -1.01344 -3.03491 -3.03663 1.09401 -0.92746 -0.97707 -3.12961 1.13211 -0.00281 -3.14073 -3.12330 0.02198 -2.09054 1.04225 0.05964 -3.09075 2.09441 -1.05598 -0.00179 -3.12853 3.07719 -0.04955 0.00050 -3.12724 3.13847 0.01073 -3.14123 -0.00709 0.00944 -3.13960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001456 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.931967e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.341 1.4544 1.3732 1.364 1.2075 1.2152 1.4647 1.4797 1.3632 1.4327 1.3927 1.3778 1.307 1.3825 1.5442 1.533 1.0902 1.5296 1.092 1.0916 1.4938 1.0889 1.0894 1.0922 1.0945 1.0916 1.3609 1.5226 1.0889 1.092 1.5411 1.0927 1.0954 1.4336 1.0773 1.5041 1.0956 1.0963 1.3657 1.0766 1.0785 1.3589 1.0785 1.077 1.0788 1.331 1.0898 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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109.0755 106.5939 105.2583 121.7305 132.9178 111.8287 121.2347 126.9353 106.2997 127.4083 126.2916 110.232 116.0284 133.7355 110.8023 121.4127 127.7796 125.3727 115.567 119.0585 121.7105 121.4923 116.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.2892 -179.5896 -82.0427 157.3677 40.6129 178.7786 -0.2207 0.1147 179.4772 -55.3203 71.8461 -173.2098 118.4033 -114.4303 0.5138 92.1725 -30.7973 -146.0441 -82.1114 154.9188 39.672 -160.2736 20.703 13.668 -165.3555 -130.7623 48.3061 40.1374 -140.7943 173.2311 -3.6787 1.0537 -175.8561 -174.3407 6.0425 -1.7412 178.6421 1.6432 -178.7668 -0.9361 178.2779 -61.4321 61.92 177.6466 172.6391 -64.0087 51.7179 57.109 -179.5389 -63.8123 178.1272 -0.1663 -54.2582 127.4483 61.86 -116.4335 -178.3821 -58.843 61.783 58.4271 177.9662 -61.4078 -59.3976 60.1415 -179.2325 -104.3733 74.326 17.4681 -163.8326 135.307 -45.9937 0.2355 179.0806 -178.531 0.314 -177.5596 61.3122 -55.677 -61.4251 177.4467 60.4574 61.0306 -60.0976 -177.0869 65.2688 -58.0629 -173.8846 -173.9836 62.6847 -53.1369 -55.9782 -179.3099 64.8684 -0.1609 -179.9519 -178.9528 1.2562 -119.7712 59.7236 3.425 -177.0801 120.0094 -60.4957 -0.1034 -179.2547 176.307 -2.8443 0.0281 -179.1791 179.8222 0.6149 -179.9806 -0.4074 0.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8518302731 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 -0.0555268702 0.000000 5.455868 0.000000 2.256842 4.915243 0.000000 5.792506 4.490303 4.654105 0.000000 3.634883 3.412690 2.756615 2.279320 0.000000 4.602644 5.605290 4.032586 2.294056 2.371078 0.000000 5.972833 7.670474 5.844003 4.125075 4.549372 2.223836 0.000000 2.364199 3.842555 2.434318 3.610129 1.464693 2.861632 4.697778 0.000000 2.872956 3.237172 3.558338 4.503813 2.514637 4.100123 5.781727 1.544179 0.000000 4.380742 2.442006 3.118751 2.718182 1.479692 3.698709 5.913875 2.542647 3.074855 0.000000 1.341001 4.628932 1.207474 4.608704 2.458964 3.716647 5.436194 1.532963 2.559320 3.159297 0.000000 4.637501 4.350664 3.706574 1.215169 1.363210 1.432721 3.587387 2.505718 3.594254 2.405957 3.512190 0.000000 4.254968 3.387767 4.881875 4.387098 3.051420 4.190383 5.629478 2.552961 1.529620 3.651398 3.916616 3.701855 0.000000 5.386691 1.373150 4.494852 3.168929 2.513247 4.555473 6.658455 3.412419 3.327288 1.493789 4.330197 3.195863 3.403847 0.000000 1.454415 6.537217 2.709170 6.955314 4.845069 5.743136 6.995704 3.731042 4.246396 5.422854 2.387780 5.827840 5.676089 6.528871 0.000000 2.454234 6.381025 3.236036 7.645942 5.448634 6.806822 8.296528 4.449173 4.643618 5.646634 3.132450 6.614767 6.151237 6.622110 1.522608 0.000000 6.576376 2.235069 5.706989 3.150046 3.383653 4.935890 6.854575 4.418493 4.300526 2.624111 5.518921 3.591505 3.919278 1.360913 7.787768 7.957655 0.000000 3.824705 7.801846 4.412945 9.000090 6.869120 8.098448 9.469824 5.924230 6.182157 7.025245 4.521705 7.980906 7.684648 8.052120 2.538646 1.541087 9.400525 0.000000 4.118413 6.447007 3.647091 3.499125 3.052836 1.392654 2.262248 3.107061 4.525094 4.395963 3.420859 2.546512 4.950887 5.505384 5.024049 6.258317 6.098877 7.396221 0.000000 5.709245 6.535375 5.382682 2.915493 3.583109 1.377760 1.306955 3.997254 5.011550 4.861994 4.975858 2.486107 4.741937 5.472641 6.876312 8.023637 5.577100 9.311889 2.219418 0.000000 7.305523 2.233677 6.699651 4.530718 4.520322 6.164105 8.002362 5.288213 4.763111 3.724308 6.400582 4.884443 4.200540 2.240757 8.520654 8.532206 1.433638 9.982442 7.322469 6.732569 0.000000 6.676631 1.364043 6.254771 5.131527 4.485422 6.458332 8.400050 4.961953 4.185529 3.598755 5.907615 5.201255 3.886513 2.203416 7.810106 7.642546 2.235071 9.064476 7.453552 7.198708 1.358917 0.000000 5.085787 7.623860 4.927828 4.382110 4.290066 2.192227 1.382516 4.248441 5.523452 5.675288 4.618587 3.594757 5.738343 6.671976 5.927398 7.286286 7.122673 8.348635 1.365748 2.142879 8.318672 8.538921 0.000000 4.399647 8.852293 5.507445 9.985396 7.824013 8.832059 9.952707 6.700987 6.854441 8.159957 5.391787 8.889007 8.276405 9.143156 3.093819 2.542225 10.467334 1.504106 8.038472 9.935245 11.004345 10.065800 8.819761 0.000000 5.116053 9.950685 6.188729 10.647738 8.580251 9.298009 10.187865 7.461418 7.776373 9.047427 6.122109 9.525518 9.165383 10.127599 3.745311 3.607556 11.433119 2.520292 8.346383 10.332711 12.061119 11.191511 8.978832 1.331029 0.000000 2.591998 4.755613 3.058407 3.757656 2.076455 2.374690 3.836429 1.090218 2.130909 3.431183 2.108179 2.576409 2.726338 4.237857 3.964407 4.966016 5.052602 6.377230 2.489985 3.311851 5.948769 5.755033 3.412962 6.973824 7.590244 0.000000 3.261038 2.455090 3.602376 4.795444 2.794410 4.809219 6.677058 2.175637 1.092007 2.794317 2.840148 4.037381 2.166446 2.880444 4.449532 4.495006 4.003347 6.016842 5.268553 5.821054 4.318470 3.510655 6.384162 6.834674 7.878183 3.044108 0.000000 2.459477 4.147527 3.827771 5.466171 3.415647 4.717119 6.153274 2.133794 1.091581 4.057620 2.694070 4.460730 2.164083 4.385903 3.756868 4.180282 5.375908 5.675843 4.894885 5.574231 5.747585 5.059564 5.780471 6.149875 7.057946 2.438184 1.754279 0.000000 3.897408 2.511606 2.595414 3.744619 2.086353 4.385484 6.582032 2.613495 3.022615 1.088872 2.755624 3.263730 3.970798 2.125498 4.766292 4.769084 3.435717 6.108167 4.819055 5.645556 4.297649 3.839943 6.154245 7.305970 8.255538 3.654422 2.499955 3.838268 0.000000 5.085971 3.235852 3.427713 2.485701 2.074451 3.818683 6.007730 3.352284 4.116265 1.089360 3.776056 2.509160 4.640211 2.121315 5.996496 6.243863 2.902817 7.514165 4.495156 4.963555 4.161285 4.259443 5.764424 8.727204 9.547112 4.120735 3.872277 5.075732 1.757484 0.000000 4.879692 3.562294 5.703313 5.358647 4.052302 5.276010 6.625647 3.499289 2.167260 4.432429 4.715683 4.757335 1.092227 3.933166 6.231459 6.539485 4.364075 8.050641 6.019347 5.760961 4.284433 3.797606 6.768089 8.568066 9.526755 3.719514 2.498403 2.501836 4.638539 5.459795 0.000000 4.401418 4.425925 5.226872 4.518182 3.406011 3.882173 4.936663 2.803741 2.176048 4.333064 4.188798 3.761940 1.094538 4.254661 5.840986 6.544958 4.645803 8.045160 4.590917 4.188278 5.035742 4.890801 5.150578 8.505844 9.274466 2.527934 3.078631 2.516085 4.736030 5.230598 1.767733 0.000000 4.907036 2.889264 5.068224 3.653795 2.770889 3.980686 5.565523 2.836669 2.183077 3.168198 4.290837 3.230225 1.091578 2.655569 6.322781 6.765467 2.921594 8.305242 4.981927 4.496163 3.287011 3.246982 5.814488 9.031612 9.930976 3.117273 2.536131 3.080813 3.730020 4.058469 1.763660 1.769159 0.000000 2.022093 7.340581 3.702975 7.683456 5.606257 6.244369 7.215044 4.360338 4.751226 6.325614 3.213776 6.508656 6.069772 7.368978 1.088870 2.175633 8.586815 2.817987 5.437497 7.244452 9.276136 8.557770 6.140790 2.800424 3.246741 4.377238 5.091654 4.064159 5.733336 6.946512 6.557255 6.091510 6.835919 0.000000 2.083090 6.949413 2.455060 6.825686 4.896806 5.572866 6.773774 4.007530 4.846126 5.491488 2.548020 5.735305 6.251117 6.759255 1.092007 2.169630 7.996487 2.806159 4.691406 6.734015 8.871829 8.269210 5.589082 3.498125 3.889628 4.194116 5.065195 4.531667 4.883708 5.880868 6.930966 6.375745 6.776859 1.779534 0.000000 2.703927 5.704962 2.715633 7.103632 4.964104 6.559667 8.260105 4.206130 4.472363 4.926287 2.894271 6.173374 5.999011 5.921528 2.141525 1.092716 7.277087 2.166159 6.137295 7.854871 7.877236 7.002195 7.295136 3.470555 4.516451 4.910894 4.140972 4.256693 3.966344 5.447402 6.432171 6.521765 6.459424 3.061964 2.490281 0.000000 2.662652 6.167504 3.875115 7.928739 5.662579 7.141179 8.631777 4.544461 4.370961 5.834498 3.493813 6.896637 5.812838 6.601944 2.144811 1.095438 7.915085 2.175153 6.728414 8.300721 8.323665 7.333558 7.731988 2.769734 3.982247 5.072853 4.170425 3.760591 4.965655 6.575293 6.030923 6.250107 6.522015 2.503748 3.062220 1.765280 0.000000 7.038362 3.269591 6.025862 2.584103 3.553858 4.639469 6.423983 4.774393 4.918270 3.014686 5.907443 3.349385 4.460633 2.166439 8.260002 8.571191 1.077294 9.999504 5.888733 5.124920 2.266246 3.284495 6.813825 11.070509 11.959464 5.259009 4.791703 6.004863 3.990529 2.993224 5.035187 4.993940 3.409273 9.052995 8.359505 7.896286 8.621655 0.000000 4.129458 8.191641 4.295127 8.948286 6.949842 8.022276 9.347710 6.141877 6.645948 7.122288 4.642346 7.959608 8.159249 8.284920 2.768948 2.171913 9.621512 1.095622 7.213115 9.251533 10.329845 9.505239 8.148624 2.142540 2.650862 6.561309 6.521922 6.247597 6.240490 7.466579 8.641911 8.481698 8.699983 3.145028 2.589943 2.515889 3.077945 10.130928 0.000000 4.597473 7.878398 4.989744 9.514719 7.378672 8.829501 10.338351 6.519381 6.639049 7.329687 5.171388 8.563205 8.141950 8.257438 3.464487 2.149240 9.617618 1.096255 8.229056 10.085926 10.100481 9.099757 9.256491 2.131165 3.210653 7.097710 6.303023 6.183912 6.331195 7.810161 8.422924 8.618784 8.720672 3.826969 3.763205 2.427800 2.513522 10.284945 1.757324 0.000000 3.489421 6.307659 2.757713 3.873124 2.972506 2.162359 3.321628 2.908853 4.422880 4.160193 2.746205 2.861739 5.164205 5.451174 4.207934 5.404139 6.240955 6.467429 1.076647 3.243137 7.461501 7.444557 2.242099 7.186696 7.498159 2.557003 5.033779 4.731051 4.364450 4.239627 6.206718 4.974963 5.261603 4.726021 3.751678 5.249290 5.986689 6.146293 6.216406 7.291527 0.000000 6.453966 6.463996 6.110467 2.821542 3.932281 2.145333 2.136674 4.507361 5.300655 5.047079 5.675773 2.760723 4.744294 5.380130 7.705284 8.767046 5.226036 10.119304 3.245641 1.078512 6.306427 6.935882 3.197903 10.774527 11.243109 3.927631 6.058555 5.962221 5.951568 5.143643 5.687029 4.208673 4.323268 8.099175 7.634843 8.545907 8.966718 4.669155 10.112338 10.841050 4.219756 0.000000 8.320514 3.273310 7.754311 5.205212 5.477028 6.918121 8.615561 6.259645 5.693956 4.749847 7.434818 5.689148 4.944699 3.287269 9.563571 9.587362 2.257629 11.042588 8.149435 7.331058 1.078456 2.178212 9.062421 12.043919 13.105847 6.841019 5.305152 6.650177 5.366516 5.104832 4.919540 5.691147 4.012505 10.292433 9.925083 8.945648 9.345694 2.758504 11.404112 11.150332 8.372200 6.772314 0.000000 7.117395 2.075978 6.895856 6.180818 5.362112 7.384774 9.296586 5.640560 4.650198 4.493800 6.497396 6.176101 4.375670 3.197929 8.187545 7.871737 3.304432 9.249687 8.323867 8.127618 2.242763 1.076951 9.407475 10.198506 11.384371 6.445700 3.883630 5.368824 4.553490 5.206888 4.032048 5.407787 3.927850 8.890430 8.745506 7.271346 7.437612 4.339281 9.786433 9.193922 8.275065 7.876970 2.743307 0.000000 5.445661 8.567991 5.429522 5.423090 5.218249 3.248159 2.151732 5.026797 6.298074 6.591880 5.163758 4.622315 6.608400 7.659488 6.082803 7.522857 8.169810 8.437022 2.198733 3.165891 9.361887 9.529217 1.078828 8.782553 8.781092 4.168105 7.173215 6.416114 6.973673 6.669256 7.605861 5.978533 6.781942 6.162427 5.660923 7.639432 8.025440 7.878224 8.169958 9.407729 2.760853 4.184267 10.122915 10.371547 0.000000 4.619596 8.815787 6.003259 10.309462 8.082662 9.188181 10.317142 6.872022 6.784880 8.402638 5.712718 9.204906 8.138155 9.243731 3.531359 2.869157 10.550503 2.205644 8.495779 10.253268 10.959963 9.949284 9.269251 1.089811 2.090076 7.150827 6.741330 5.981486 7.547082 9.075406 8.295723 8.385579 8.963112 3.134288 4.184665 3.836564 2.658302 11.223667 3.093089 2.545223 7.719043 11.034748 11.968941 9.981588 9.283902 0.000000 5.814163 10.740798 7.103998 11.449111 9.375034 9.988315 10.726439 8.177475 8.409087 9.917159 6.923879 10.296601 9.727750 10.953404 4.539092 4.492062 12.239993 3.507049 9.017016 10.944698 12.827898 11.943165 9.541160 2.112880 1.084219 8.218274 8.573227 7.601000 9.154454 10.465077 10.031450 9.766754 10.560205 3.847552 4.768020 5.468323 4.696267 12.775161 3.732045 4.118105 8.235721 11.855709 13.854808 12.097856 9.278785 2.430452 0.000000 5.317615 10.208882 6.068749 10.548458 8.594578 9.181286 10.026931 7.589365 8.104678 9.072539 6.173243 9.454782 9.517210 10.260539 3.892465 3.914672 11.558882 2.785435 8.140026 10.226654 12.293818 11.498841 8.750530 2.112408 1.086287 7.699985 8.225945 7.485590 8.307777 9.458948 9.983226 9.606330 10.210268 3.533693 3.725737 4.679752 4.532267 12.011255 2.461701 3.526000 7.241689 11.182077 13.353785 11.774292 8.487965 3.069952 1.848639 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683630 0.1346033 0.0991535 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= 1.02D-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= 700 700 700 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970838679 -1165.25970838680 -0.000000000006 -1165.25970839 2 1.160501224051e+03 -7.206026970699e+03 2.635469734858e+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. 14921 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= 750000000 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 73.90% of shell-pairs survive, threshold= 0.20 IRatSp=74. 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= 2.25D+02 4.76D+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= 8.37D+01 1.88D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.57D-01 6.25D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.70D-03 4.66D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.09D-06 1.81D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.52D-09 6.91D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.29D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.78D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.264 17.332 256.791 -1.098 -2.632 186.759 380.487 14.752 363.381 -0.452 -3.996 302.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58294.300S Wed Jan 19 06:21:18 2022 1.50270969e+00 -1.74328989e+00 6.63801966e-01 2.78263576e+02 1.73324380e+01 2.56791151e+02 -1.09776808e+00 -2.63231584e+00 1.86758771e+02 -4.0295 -1.5788 -0.0009 -0.0005 0.0001 1.5790 14.3258 24.9836 26.7378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3095 24.9822 26.7322 35.3702 49.8576 56.7337 61.1935 70.0638 75.9110 82.3501 87.4665 115.4884 128.4000 145.7383 152.2646 167.6997 196.1990 221.8768 224.4980 253.8271 266.4260 280.2780 304.5031 314.3415 348.6464 357.7471 378.9087 393.8612 432.7129 446.3014 477.3515 530.8470 572.4257 614.1053 636.2284 646.0216 660.5579 668.3367 671.2855 717.6855 739.4075 754.4462 764.2851 770.5465 778.4807 802.0908 828.5028 836.2860 847.0144 865.0617 884.8721 886.6552 899.7105 903.3311 906.6194 914.8702 916.1303 940.6066 952.0302 956.5208 966.9424 995.9176 1017.8851 1027.2160 1029.8059 1037.5738 1038.0690 1048.9637 1084.6867 1092.7576 1098.8141 1102.6190 1127.0939 1133.2991 1163.8574 1170.4126 1180.1822 1206.5018 1232.8626 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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 19-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/CONF1031/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 CONF1031 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 2244.8518302731 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 -0.0555268702 0.000000 5.455868 0.000000 2.256842 4.915243 0.000000 5.792506 4.490303 4.654105 0.000000 3.634883 3.412690 2.756615 2.279320 0.000000 4.602644 5.605290 4.032586 2.294056 2.371078 0.000000 5.972833 7.670474 5.844003 4.125075 4.549372 2.223836 0.000000 2.364199 3.842555 2.434318 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2.166446 2.880444 4.449532 4.495006 4.003347 6.016842 5.268553 5.821054 4.318470 3.510655 6.384162 6.834674 7.878183 3.044108 0.000000 2.459477 4.147527 3.827771 5.466171 3.415647 4.717119 6.153274 2.133794 1.091581 4.057620 2.694070 4.460730 2.164083 4.385903 3.756868 4.180282 5.375908 5.675843 4.894885 5.574231 5.747585 5.059564 5.780471 6.149875 7.057946 2.438184 1.754279 0.000000 3.897408 2.511606 2.595414 3.744619 2.086353 4.385484 6.582032 2.613495 3.022615 1.088872 2.755624 3.263730 3.970798 2.125498 4.766292 4.769084 3.435717 6.108167 4.819055 5.645556 4.297649 3.839943 6.154245 7.305970 8.255538 3.654422 2.499955 3.838268 0.000000 5.085971 3.235852 3.427713 2.485701 2.074451 3.818683 6.007730 3.352284 4.116265 1.089360 3.776056 2.509160 4.640211 2.121315 5.996496 6.243863 2.902817 7.514165 4.495156 4.963555 4.161285 4.259443 5.764424 8.727204 9.547112 4.120735 3.872277 5.075732 1.757484 0.000000 4.879692 3.562294 5.703313 5.358647 4.052302 5.276010 6.625647 3.499289 2.167260 4.432429 4.715683 4.757335 1.092227 3.933166 6.231459 6.539485 4.364075 8.050641 6.019347 5.760961 4.284433 3.797606 6.768089 8.568066 9.526755 3.719514 2.498403 2.501836 4.638539 5.459795 0.000000 4.401418 4.425925 5.226872 4.518182 3.406011 3.882173 4.936663 2.803741 2.176048 4.333064 4.188798 3.761940 1.094538 4.254661 5.840986 6.544958 4.645803 8.045160 4.590917 4.188278 5.035742 4.890801 5.150578 8.505844 9.274466 2.527934 3.078631 2.516085 4.736030 5.230598 1.767733 0.000000 4.907036 2.889264 5.068224 3.653795 2.770889 3.980686 5.565523 2.836669 2.183077 3.168198 4.290837 3.230225 1.091578 2.655569 6.322781 6.765467 2.921594 8.305242 4.981927 4.496163 3.287011 3.246982 5.814488 9.031612 9.930976 3.117273 2.536131 3.080813 3.730020 4.058469 1.763660 1.769159 0.000000 2.022093 7.340581 3.702975 7.683456 5.606257 6.244369 7.215044 4.360338 4.751226 6.325614 3.213776 6.508656 6.069772 7.368978 1.088870 2.175633 8.586815 2.817987 5.437497 7.244452 9.276136 8.557770 6.140790 2.800424 3.246741 4.377238 5.091654 4.064159 5.733336 6.946512 6.557255 6.091510 6.835919 0.000000 2.083090 6.949413 2.455060 6.825686 4.896806 5.572866 6.773774 4.007530 4.846126 5.491488 2.548020 5.735305 6.251117 6.759255 1.092007 2.169630 7.996487 2.806159 4.691406 6.734015 8.871829 8.269210 5.589082 3.498125 3.889628 4.194116 5.065195 4.531667 4.883708 5.880868 6.930966 6.375745 6.776859 1.779534 0.000000 2.703927 5.704962 2.715633 7.103632 4.964104 6.559667 8.260105 4.206130 4.472363 4.926287 2.894271 6.173374 5.999011 5.921528 2.141525 1.092716 7.277087 2.166159 6.137295 7.854871 7.877236 7.002195 7.295136 3.470555 4.516451 4.910894 4.140972 4.256693 3.966344 5.447402 6.432171 6.521765 6.459424 3.061964 2.490281 0.000000 2.662652 6.167504 3.875115 7.928739 5.662579 7.141179 8.631777 4.544461 4.370961 5.834498 3.493813 6.896637 5.812838 6.601944 2.144811 1.095438 7.915085 2.175153 6.728414 8.300721 8.323665 7.333558 7.731988 2.769734 3.982247 5.072853 4.170425 3.760591 4.965655 6.575293 6.030923 6.250107 6.522015 2.503748 3.062220 1.765280 0.000000 7.038362 3.269591 6.025862 2.584103 3.553858 4.639469 6.423983 4.774393 4.918270 3.014686 5.907443 3.349385 4.460633 2.166439 8.260002 8.571191 1.077294 9.999504 5.888733 5.124920 2.266246 3.284495 6.813825 11.070509 11.959464 5.259009 4.791703 6.004863 3.990529 2.993224 5.035187 4.993940 3.409273 9.052995 8.359505 7.896286 8.621655 0.000000 4.129458 8.191641 4.295127 8.948286 6.949842 8.022276 9.347710 6.141877 6.645948 7.122288 4.642346 7.959608 8.159249 8.284920 2.768948 2.171913 9.621512 1.095622 7.213115 9.251533 10.329845 9.505239 8.148624 2.142540 2.650862 6.561309 6.521922 6.247597 6.240490 7.466579 8.641911 8.481698 8.699983 3.145028 2.589943 2.515889 3.077945 10.130928 0.000000 4.597473 7.878398 4.989744 9.514719 7.378672 8.829501 10.338351 6.519381 6.639049 7.329687 5.171388 8.563205 8.141950 8.257438 3.464487 2.149240 9.617618 1.096255 8.229056 10.085926 10.100481 9.099757 9.256491 2.131165 3.210653 7.097710 6.303023 6.183912 6.331195 7.810161 8.422924 8.618784 8.720672 3.826969 3.763205 2.427800 2.513522 10.284945 1.757324 0.000000 3.489421 6.307659 2.757713 3.873124 2.972506 2.162359 3.321628 2.908853 4.422880 4.160193 2.746205 2.861739 5.164205 5.451174 4.207934 5.404139 6.240955 6.467429 1.076647 3.243137 7.461501 7.444557 2.242099 7.186696 7.498159 2.557003 5.033779 4.731051 4.364450 4.239627 6.206718 4.974963 5.261603 4.726021 3.751678 5.249290 5.986689 6.146293 6.216406 7.291527 0.000000 6.453966 6.463996 6.110467 2.821542 3.932281 2.145333 2.136674 4.507361 5.300655 5.047079 5.675773 2.760723 4.744294 5.380130 7.705284 8.767046 5.226036 10.119304 3.245641 1.078512 6.306427 6.935882 3.197903 10.774527 11.243109 3.927631 6.058555 5.962221 5.951568 5.143643 5.687029 4.208673 4.323268 8.099175 7.634843 8.545907 8.966718 4.669155 10.112338 10.841050 4.219756 0.000000 8.320514 3.273310 7.754311 5.205212 5.477028 6.918121 8.615561 6.259645 5.693956 4.749847 7.434818 5.689148 4.944699 3.287269 9.563571 9.587362 2.257629 11.042588 8.149435 7.331058 1.078456 2.178212 9.062421 12.043919 13.105847 6.841019 5.305152 6.650177 5.366516 5.104832 4.919540 5.691147 4.012505 10.292433 9.925083 8.945648 9.345694 2.758504 11.404112 11.150332 8.372200 6.772314 0.000000 7.117395 2.075978 6.895856 6.180818 5.362112 7.384774 9.296586 5.640560 4.650198 4.493800 6.497396 6.176101 4.375670 3.197929 8.187545 7.871737 3.304432 9.249687 8.323867 8.127618 2.242763 1.076951 9.407475 10.198506 11.384371 6.445700 3.883630 5.368824 4.553490 5.206888 4.032048 5.407787 3.927850 8.890430 8.745506 7.271346 7.437612 4.339281 9.786433 9.193922 8.275065 7.876970 2.743307 0.000000 5.445661 8.567991 5.429522 5.423090 5.218249 3.248159 2.151732 5.026797 6.298074 6.591880 5.163758 4.622315 6.608400 7.659488 6.082803 7.522857 8.169810 8.437022 2.198733 3.165891 9.361887 9.529217 1.078828 8.782553 8.781092 4.168105 7.173215 6.416114 6.973673 6.669256 7.605861 5.978533 6.781942 6.162427 5.660923 7.639432 8.025440 7.878224 8.169958 9.407729 2.760853 4.184267 10.122915 10.371547 0.000000 4.619596 8.815787 6.003259 10.309462 8.082662 9.188181 10.317142 6.872022 6.784880 8.402638 5.712718 9.204906 8.138155 9.243731 3.531359 2.869157 10.550503 2.205644 8.495779 10.253268 10.959963 9.949284 9.269251 1.089811 2.090076 7.150827 6.741330 5.981486 7.547082 9.075406 8.295723 8.385579 8.963112 3.134288 4.184665 3.836564 2.658302 11.223667 3.093089 2.545223 7.719043 11.034748 11.968941 9.981588 9.283902 0.000000 5.814163 10.740798 7.103998 11.449111 9.375034 9.988315 10.726439 8.177475 8.409087 9.917159 6.923879 10.296601 9.727750 10.953404 4.539092 4.492062 12.239993 3.507049 9.017016 10.944698 12.827898 11.943165 9.541160 2.112880 1.084219 8.218274 8.573227 7.601000 9.154454 10.465077 10.031450 9.766754 10.560205 3.847552 4.768020 5.468323 4.696267 12.775161 3.732045 4.118105 8.235721 11.855709 13.854808 12.097856 9.278785 2.430452 0.000000 5.317615 10.208882 6.068749 10.548458 8.594578 9.181286 10.026931 7.589365 8.104678 9.072539 6.173243 9.454782 9.517210 10.260539 3.892465 3.914672 11.558882 2.785435 8.140026 10.226654 12.293818 11.498841 8.750530 2.112408 1.086287 7.699985 8.225945 7.485590 8.307777 9.458948 9.983226 9.606330 10.210268 3.533693 3.725737 4.679752 4.532267 12.011255 2.461701 3.526000 7.241689 11.182077 13.353785 11.774292 8.487965 3.069952 1.848639 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683630 0.1346033 0.0991535 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= 1.02D-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= 700 700 700 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970838683 -1165.25970838693 -0.000000000106 -1165.25970839 2 1.160501224044e+03 -7.206026970702e+03 2.635469734869e+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. PT603.700S Wed Jan 19 06:22:36 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Wavefunction pefurazoate CONF1031 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597084 RMSD=1.107e-10 Dipole=-0.712045,-1.7415171,1.4825449 Quadrupole=5.9011118,-4.647175,-1.2539369,-12.3330735,-0.5946129,2.0031389 PG=C01 [X(C18H23N3O4)] 0 1.2806294207 -1.4647779982 1.3150233091 0 -3.739670228 0.205456531 -0.0166667561 0 0.7529003246 -1.5942516877 -0.875427142 0 -0.7065106843 2.5814433895 -2.3226258532 0 -0.4937194189 0.864110596 -0.8391208483 0 1.2849714818 2.3898690195 -1.2001317982 0 2.9698930134 3.812764524 -0.9140272183 0 0.0758873233 0.3578779364 0.4117193 0 -0.9295301417 0.3509520607 1.5837155706 0 -1.7181072194 0.2387405379 -1.3861811203 0 0.721405914 -1.0135706911 0.1827840239 0 -0.0507527031 1.9693271596 -1.5029124394 0 -1.4346401552 1.7541451903 1.9237888949 0 -3.0037924592 0.8721020436 -0.9651438487 0 1.9460205081 -2.7569302241 1.2609816606 0 0.9424278428 -3.8943481141 1.3929559349 0 -3.6364388859 2.0275099882 -1.3070148159 0 1.6323698732 -5.2723523688 1.3988188086 0 2.4469685557 1.6241100104 -1.1466325526 0 1.6774754953 3.704650198 -1.075582947 0 -4.8340975582 2.0861425721 -0.5212068052 0 -4.8463441559 0.9604635191 0.2399449176 0 3.4610579954 2.5216329761 -0.9695973583 0 2.5137189517 -5.4883886419 2.598355322 0 3.8227129462 -5.7264893321 2.5598647535 0 0.8898449409 1.0229523037 0.7010693449 0 -1.7684960954 -0.3090432786 1.3534536446 0 -0.4118568322 -0.0812126752 2.442084356 0 -1.7115726804 -0.8104663326 -1.0950377263 0 -1.6326727361 0.2795320517 -2.4714198857 0 -2.1200945409 1.7163958396 2.773310665 0 -0.604115644 2.4149530137 2.1913266345 0 -1.9689415481 2.2049045573 1.0854096292 0 2.6452556657 -2.7366372819 2.0954257781 0 2.5022429027 -2.8304486779 0.3241299593 0 0.2389882022 -3.8425286557 0.5583807049 0 0.3698329305 -3.7575283908 2.3167518925 0 -3.2675686567 2.745865006 -2.0200807485 0 2.2135506656 -5.399599746 0.478804885 0 0.8514976368 -6.0416477485 1.3847694558 0 2.4287241118 0.5568219506 -1.2871055145 0 0.9589576326 4.5082975403 -1.1083158091 0 -5.5841833177 2.8610016092 -0.5269678108 0 -5.5337517467 0.5599641307 0.9658206154 0 4.5176018051 2.3180988922 -0.891121274 0 2.0141740396 -5.432002786 3.5652910048 0 4.4019543301 -5.874074216 3.4644247206 0 4.3606748901 -5.7889461636 1.6182085603 Gaussian 16 19-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/CONF1031/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 CONF1031 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 2244.8518302731 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 -0.0555268702 0.000000 5.455868 0.000000 2.256842 4.915243 0.000000 5.792506 4.490303 4.654105 0.000000 3.634883 3.412690 2.756615 2.279320 0.000000 4.602644 5.605290 4.032586 2.294056 2.371078 0.000000 5.972833 7.670474 5.844003 4.125075 4.549372 2.223836 0.000000 2.364199 3.842555 2.434318 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2.166446 2.880444 4.449532 4.495006 4.003347 6.016842 5.268553 5.821054 4.318470 3.510655 6.384162 6.834674 7.878183 3.044108 0.000000 2.459477 4.147527 3.827771 5.466171 3.415647 4.717119 6.153274 2.133794 1.091581 4.057620 2.694070 4.460730 2.164083 4.385903 3.756868 4.180282 5.375908 5.675843 4.894885 5.574231 5.747585 5.059564 5.780471 6.149875 7.057946 2.438184 1.754279 0.000000 3.897408 2.511606 2.595414 3.744619 2.086353 4.385484 6.582032 2.613495 3.022615 1.088872 2.755624 3.263730 3.970798 2.125498 4.766292 4.769084 3.435717 6.108167 4.819055 5.645556 4.297649 3.839943 6.154245 7.305970 8.255538 3.654422 2.499955 3.838268 0.000000 5.085971 3.235852 3.427713 2.485701 2.074451 3.818683 6.007730 3.352284 4.116265 1.089360 3.776056 2.509160 4.640211 2.121315 5.996496 6.243863 2.902817 7.514165 4.495156 4.963555 4.161285 4.259443 5.764424 8.727204 9.547112 4.120735 3.872277 5.075732 1.757484 0.000000 4.879692 3.562294 5.703313 5.358647 4.052302 5.276010 6.625647 3.499289 2.167260 4.432429 4.715683 4.757335 1.092227 3.933166 6.231459 6.539485 4.364075 8.050641 6.019347 5.760961 4.284433 3.797606 6.768089 8.568066 9.526755 3.719514 2.498403 2.501836 4.638539 5.459795 0.000000 4.401418 4.425925 5.226872 4.518182 3.406011 3.882173 4.936663 2.803741 2.176048 4.333064 4.188798 3.761940 1.094538 4.254661 5.840986 6.544958 4.645803 8.045160 4.590917 4.188278 5.035742 4.890801 5.150578 8.505844 9.274466 2.527934 3.078631 2.516085 4.736030 5.230598 1.767733 0.000000 4.907036 2.889264 5.068224 3.653795 2.770889 3.980686 5.565523 2.836669 2.183077 3.168198 4.290837 3.230225 1.091578 2.655569 6.322781 6.765467 2.921594 8.305242 4.981927 4.496163 3.287011 3.246982 5.814488 9.031612 9.930976 3.117273 2.536131 3.080813 3.730020 4.058469 1.763660 1.769159 0.000000 2.022093 7.340581 3.702975 7.683456 5.606257 6.244369 7.215044 4.360338 4.751226 6.325614 3.213776 6.508656 6.069772 7.368978 1.088870 2.175633 8.586815 2.817987 5.437497 7.244452 9.276136 8.557770 6.140790 2.800424 3.246741 4.377238 5.091654 4.064159 5.733336 6.946512 6.557255 6.091510 6.835919 0.000000 2.083090 6.949413 2.455060 6.825686 4.896806 5.572866 6.773774 4.007530 4.846126 5.491488 2.548020 5.735305 6.251117 6.759255 1.092007 2.169630 7.996487 2.806159 4.691406 6.734015 8.871829 8.269210 5.589082 3.498125 3.889628 4.194116 5.065195 4.531667 4.883708 5.880868 6.930966 6.375745 6.776859 1.779534 0.000000 2.703927 5.704962 2.715633 7.103632 4.964104 6.559667 8.260105 4.206130 4.472363 4.926287 2.894271 6.173374 5.999011 5.921528 2.141525 1.092716 7.277087 2.166159 6.137295 7.854871 7.877236 7.002195 7.295136 3.470555 4.516451 4.910894 4.140972 4.256693 3.966344 5.447402 6.432171 6.521765 6.459424 3.061964 2.490281 0.000000 2.662652 6.167504 3.875115 7.928739 5.662579 7.141179 8.631777 4.544461 4.370961 5.834498 3.493813 6.896637 5.812838 6.601944 2.144811 1.095438 7.915085 2.175153 6.728414 8.300721 8.323665 7.333558 7.731988 2.769734 3.982247 5.072853 4.170425 3.760591 4.965655 6.575293 6.030923 6.250107 6.522015 2.503748 3.062220 1.765280 0.000000 7.038362 3.269591 6.025862 2.584103 3.553858 4.639469 6.423983 4.774393 4.918270 3.014686 5.907443 3.349385 4.460633 2.166439 8.260002 8.571191 1.077294 9.999504 5.888733 5.124920 2.266246 3.284495 6.813825 11.070509 11.959464 5.259009 4.791703 6.004863 3.990529 2.993224 5.035187 4.993940 3.409273 9.052995 8.359505 7.896286 8.621655 0.000000 4.129458 8.191641 4.295127 8.948286 6.949842 8.022276 9.347710 6.141877 6.645948 7.122288 4.642346 7.959608 8.159249 8.284920 2.768948 2.171913 9.621512 1.095622 7.213115 9.251533 10.329845 9.505239 8.148624 2.142540 2.650862 6.561309 6.521922 6.247597 6.240490 7.466579 8.641911 8.481698 8.699983 3.145028 2.589943 2.515889 3.077945 10.130928 0.000000 4.597473 7.878398 4.989744 9.514719 7.378672 8.829501 10.338351 6.519381 6.639049 7.329687 5.171388 8.563205 8.141950 8.257438 3.464487 2.149240 9.617618 1.096255 8.229056 10.085926 10.100481 9.099757 9.256491 2.131165 3.210653 7.097710 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8.025440 7.878224 8.169958 9.407729 2.760853 4.184267 10.122915 10.371547 0.000000 4.619596 8.815787 6.003259 10.309462 8.082662 9.188181 10.317142 6.872022 6.784880 8.402638 5.712718 9.204906 8.138155 9.243731 3.531359 2.869157 10.550503 2.205644 8.495779 10.253268 10.959963 9.949284 9.269251 1.089811 2.090076 7.150827 6.741330 5.981486 7.547082 9.075406 8.295723 8.385579 8.963112 3.134288 4.184665 3.836564 2.658302 11.223667 3.093089 2.545223 7.719043 11.034748 11.968941 9.981588 9.283902 0.000000 5.814163 10.740798 7.103998 11.449111 9.375034 9.988315 10.726439 8.177475 8.409087 9.917159 6.923879 10.296601 9.727750 10.953404 4.539092 4.492062 12.239993 3.507049 9.017016 10.944698 12.827898 11.943165 9.541160 2.112880 1.084219 8.218274 8.573227 7.601000 9.154454 10.465077 10.031450 9.766754 10.560205 3.847552 4.768020 5.468323 4.696267 12.775161 3.732045 4.118105 8.235721 11.855709 13.854808 12.097856 9.278785 2.430452 0.000000 5.317615 10.208882 6.068749 10.548458 8.594578 9.181286 10.026931 7.589365 8.104678 9.072539 6.173243 9.454782 9.517210 10.260539 3.892465 3.914672 11.558882 2.785435 8.140026 10.226654 12.293818 11.498841 8.750530 2.112408 1.086287 7.699985 8.225945 7.485590 8.307777 9.458948 9.983226 9.606330 10.210268 3.533693 3.725737 4.679752 4.532267 12.011255 2.461701 3.526000 7.241689 11.182077 13.353785 11.774292 8.487965 3.069952 1.848639 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683630 0.1346033 0.0991535 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= 1.02D-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= 700 700 700 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970838682 -1165.25970838691 -0.000000000088 -1165.25970839 2 1.160501224044e+03 -7.206026970702e+03 2.635469734869e+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 5.0592 245.07 0.0098 0.000 92 93 0.68320 92 94 -0.11450 -1165.07378710 2 Singlet-A 5.2544 235.96 0.0449 0.000 91 93 0.65820 91 104 0.10706 3 Singlet-A 5.2981 234.01 0.0020 0.000 91 93 0.12771 92 93 0.11127 92 94 0.67671 4 Singlet-A 5.3787 230.51 0.0012 0.000 91 93 0.10218 91 94 0.68618 5 Singlet-A 5.6574 219.15 0.0119 0.000 85 93 -0.21480 85 94 -0.35603 90 93 0.38412 90 94 0.30191 92 95 -0.12980 92 96 0.12262 6 Singlet-A 5.6756 218.45 0.0013 0.000 88 93 0.27579 88 94 -0.12668 92 95 0.46526 92 97 -0.28789 92 98 -0.18088 92 99 -0.11297 7 Singlet-A 5.7070 217.25 0.0052 0.000 84 93 -0.14564 88 93 0.52345 88 94 -0.18837 92 95 -0.29893 92 97 0.13264 8 Singlet-A 5.7645 215.08 0.1801 0.000 84 93 0.13181 85 93 0.14057 85 94 0.16470 87 93 0.15459 88 93 0.10143 90 93 0.26076 90 94 -0.25685 92 96 0.44337 9 Singlet-A 5.8015 213.71 0.0771 0.000 84 93 0.11955 87 93 0.22281 90 93 0.20919 90 94 -0.11093 92 95 0.29733 92 96 -0.27052 92 97 0.25494 92 98 0.23738 92 101 0.10797 10 Singlet-A 5.8224 212.94 0.0713 0.000 87 93 -0.16533 90 93 -0.13064 92 95 0.26397 92 96 0.41104 92 97 0.28445 92 98 0.25545 PT27108.700S Wed Jan 19 07:19:11 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Electronic spectrum pefurazoate CONF1031 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597084 RMSD=2.280e-10 PG=C01 [X(C18H23N3O4)] 0 1.2806294207 -1.4647779982 1.3150233091 0 -3.739670228 0.205456531 -0.0166667561 0 0.7529003246 -1.5942516877 -0.875427142 0 -0.7065106843 2.5814433895 -2.3226258532 0 -0.4937194189 0.864110596 -0.8391208483 0 1.2849714818 2.3898690195 -1.2001317982 0 2.9698930134 3.812764524 -0.9140272183 0 0.0758873233 0.3578779364 0.4117193 0 -0.9295301417 0.3509520607 1.5837155706 0 -1.7181072194 0.2387405379 -1.3861811203 0 0.721405914 -1.0135706911 0.1827840239 0 -0.0507527031 1.9693271596 -1.5029124394 0 -1.4346401552 1.7541451903 1.9237888949 0 -3.0037924592 0.8721020436 -0.9651438487 0 1.9460205081 -2.7569302241 1.2609816606 0 0.9424278428 -3.8943481141 1.3929559349 0 -3.6364388859 2.0275099882 -1.3070148159 0 1.6323698732 -5.2723523688 1.3988188086 0 2.4469685557 1.6241100104 -1.1466325526 0 1.6774754953 3.704650198 -1.075582947 0 -4.8340975582 2.0861425721 -0.5212068052 0 -4.8463441559 0.9604635191 0.2399449176 0 3.4610579954 2.5216329761 -0.9695973583 0 2.5137189517 -5.4883886419 2.598355322 0 3.8227129462 -5.7264893321 2.5598647535 0 0.8898449409 1.0229523037 0.7010693449 0 -1.7684960954 -0.3090432786 1.3534536446 0 -0.4118568322 -0.0812126752 2.442084356 0 -1.7115726804 -0.8104663326 -1.0950377263 0 -1.6326727361 0.2795320517 -2.4714198857 0 -2.1200945409 1.7163958396 2.773310665 0 -0.604115644 2.4149530137 2.1913266345 0 -1.9689415481 2.2049045573 1.0854096292 0 2.6452556657 -2.7366372819 2.0954257781 0 2.5022429027 -2.8304486779 0.3241299593 0 0.2389882022 -3.8425286557 0.5583807049 0 0.3698329305 -3.7575283908 2.3167518925 0 -3.2675686567 2.745865006 -2.0200807485 0 2.2135506656 -5.399599746 0.478804885 0 0.8514976368 -6.0416477485 1.3847694558 0 2.4287241118 0.5568219506 -1.2871055145 0 0.9589576326 4.5082975403 -1.1083158091 0 -5.5841833177 2.8610016092 -0.5269678108 0 -5.5337517467 0.5599641307 0.9658206154 0 4.5176018051 2.3180988922 -0.891121274 0 2.0141740396 -5.432002786 3.5652910048 0 4.4019543301 -5.874074216 3.4644247206 0 4.3606748901 -5.7889461636 1.6182085603 Gaussian 16 19-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/CONF1031/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 CONF1031 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 2244.8518302731 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 -0.0555268702 0.000000 5.455868 0.000000 2.256842 4.915243 0.000000 5.792506 4.490303 4.654105 0.000000 3.634883 3.412690 2.756615 2.279320 0.000000 4.602644 5.605290 4.032586 2.294056 2.371078 0.000000 5.972833 7.670474 5.844003 4.125075 4.549372 2.223836 0.000000 2.364199 3.842555 2.434318 3.610129 1.464693 2.861632 4.697778 0.000000 2.872956 3.237172 3.558338 4.503813 2.514637 4.100123 5.781727 1.544179 0.000000 4.380742 2.442006 3.118751 2.718182 1.479692 3.698709 5.913875 2.542647 3.074855 0.000000 1.341001 4.628932 1.207474 4.608704 2.458964 3.716647 5.436194 1.532963 2.559320 3.159297 0.000000 4.637501 4.350664 3.706574 1.215169 1.363210 1.432721 3.587387 2.505718 3.594254 2.405957 3.512190 0.000000 4.254968 3.387767 4.881875 4.387098 3.051420 4.190383 5.629478 2.552961 1.529620 3.651398 3.916616 3.701855 0.000000 5.386691 1.373150 4.494852 3.168929 2.513247 4.555473 6.658455 3.412419 3.327288 1.493789 4.330197 3.195863 3.403847 0.000000 1.454415 6.537217 2.709170 6.955314 4.845069 5.743136 6.995704 3.731042 4.246396 5.422854 2.387780 5.827840 5.676089 6.528871 0.000000 2.454234 6.381025 3.236036 7.645942 5.448634 6.806822 8.296528 4.449173 4.643618 5.646634 3.132450 6.614767 6.151237 6.622110 1.522608 0.000000 6.576376 2.235069 5.706989 3.150046 3.383653 4.935890 6.854575 4.418493 4.300526 2.624111 5.518921 3.591505 3.919278 1.360913 7.787768 7.957655 0.000000 3.824705 7.801846 4.412945 9.000090 6.869120 8.098448 9.469824 5.924230 6.182157 7.025245 4.521705 7.980906 7.684648 8.052120 2.538646 1.541087 9.400525 0.000000 4.118413 6.447007 3.647091 3.499125 3.052836 1.392654 2.262248 3.107061 4.525094 4.395963 3.420859 2.546512 4.950887 5.505384 5.024049 6.258317 6.098877 7.396221 0.000000 5.709245 6.535375 5.382682 2.915493 3.583109 1.377760 1.306955 3.997254 5.011550 4.861994 4.975858 2.486107 4.741937 5.472641 6.876312 8.023637 5.577100 9.311889 2.219418 0.000000 7.305523 2.233677 6.699651 4.530718 4.520322 6.164105 8.002362 5.288213 4.763111 3.724308 6.400582 4.884443 4.200540 2.240757 8.520654 8.532206 1.433638 9.982442 7.322469 6.732569 0.000000 6.676631 1.364043 6.254771 5.131527 4.485422 6.458332 8.400050 4.961953 4.185529 3.598755 5.907615 5.201255 3.886513 2.203416 7.810106 7.642546 2.235071 9.064476 7.453552 7.198708 1.358917 0.000000 5.085787 7.623860 4.927828 4.382110 4.290066 2.192227 1.382516 4.248441 5.523452 5.675288 4.618587 3.594757 5.738343 6.671976 5.927398 7.286286 7.122673 8.348635 1.365748 2.142879 8.318672 8.538921 0.000000 4.399647 8.852293 5.507445 9.985396 7.824013 8.832059 9.952707 6.700987 6.854441 8.159957 5.391787 8.889007 8.276405 9.143156 3.093819 2.542225 10.467334 1.504106 8.038472 9.935245 11.004345 10.065800 8.819761 0.000000 5.116053 9.950685 6.188729 10.647738 8.580251 9.298009 10.187865 7.461418 7.776373 9.047427 6.122109 9.525518 9.165383 10.127599 3.745311 3.607556 11.433119 2.520292 8.346383 10.332711 12.061119 11.191511 8.978832 1.331029 0.000000 2.591998 4.755613 3.058407 3.757656 2.076455 2.374690 3.836429 1.090218 2.130909 3.431183 2.108179 2.576409 2.726338 4.237857 3.964407 4.966016 5.052602 6.377230 2.489985 3.311851 5.948769 5.755033 3.412962 6.973824 7.590244 0.000000 3.261038 2.455090 3.602376 4.795444 2.794410 4.809219 6.677058 2.175637 1.092007 2.794317 2.840148 4.037381 2.166446 2.880444 4.449532 4.495006 4.003347 6.016842 5.268553 5.821054 4.318470 3.510655 6.384162 6.834674 7.878183 3.044108 0.000000 2.459477 4.147527 3.827771 5.466171 3.415647 4.717119 6.153274 2.133794 1.091581 4.057620 2.694070 4.460730 2.164083 4.385903 3.756868 4.180282 5.375908 5.675843 4.894885 5.574231 5.747585 5.059564 5.780471 6.149875 7.057946 2.438184 1.754279 0.000000 3.897408 2.511606 2.595414 3.744619 2.086353 4.385484 6.582032 2.613495 3.022615 1.088872 2.755624 3.263730 3.970798 2.125498 4.766292 4.769084 3.435717 6.108167 4.819055 5.645556 4.297649 3.839943 6.154245 7.305970 8.255538 3.654422 2.499955 3.838268 0.000000 5.085971 3.235852 3.427713 2.485701 2.074451 3.818683 6.007730 3.352284 4.116265 1.089360 3.776056 2.509160 4.640211 2.121315 5.996496 6.243863 2.902817 7.514165 4.495156 4.963555 4.161285 4.259443 5.764424 8.727204 9.547112 4.120735 3.872277 5.075732 1.757484 0.000000 4.879692 3.562294 5.703313 5.358647 4.052302 5.276010 6.625647 3.499289 2.167260 4.432429 4.715683 4.757335 1.092227 3.933166 6.231459 6.539485 4.364075 8.050641 6.019347 5.760961 4.284433 3.797606 6.768089 8.568066 9.526755 3.719514 2.498403 2.501836 4.638539 5.459795 0.000000 4.401418 4.425925 5.226872 4.518182 3.406011 3.882173 4.936663 2.803741 2.176048 4.333064 4.188798 3.761940 1.094538 4.254661 5.840986 6.544958 4.645803 8.045160 4.590917 4.188278 5.035742 4.890801 5.150578 8.505844 9.274466 2.527934 3.078631 2.516085 4.736030 5.230598 1.767733 0.000000 4.907036 2.889264 5.068224 3.653795 2.770889 3.980686 5.565523 2.836669 2.183077 3.168198 4.290837 3.230225 1.091578 2.655569 6.322781 6.765467 2.921594 8.305242 4.981927 4.496163 3.287011 3.246982 5.814488 9.031612 9.930976 3.117273 2.536131 3.080813 3.730020 4.058469 1.763660 1.769159 0.000000 2.022093 7.340581 3.702975 7.683456 5.606257 6.244369 7.215044 4.360338 4.751226 6.325614 3.213776 6.508656 6.069772 7.368978 1.088870 2.175633 8.586815 2.817987 5.437497 7.244452 9.276136 8.557770 6.140790 2.800424 3.246741 4.377238 5.091654 4.064159 5.733336 6.946512 6.557255 6.091510 6.835919 0.000000 2.083090 6.949413 2.455060 6.825686 4.896806 5.572866 6.773774 4.007530 4.846126 5.491488 2.548020 5.735305 6.251117 6.759255 1.092007 2.169630 7.996487 2.806159 4.691406 6.734015 8.871829 8.269210 5.589082 3.498125 3.889628 4.194116 5.065195 4.531667 4.883708 5.880868 6.930966 6.375745 6.776859 1.779534 0.000000 2.703927 5.704962 2.715633 7.103632 4.964104 6.559667 8.260105 4.206130 4.472363 4.926287 2.894271 6.173374 5.999011 5.921528 2.141525 1.092716 7.277087 2.166159 6.137295 7.854871 7.877236 7.002195 7.295136 3.470555 4.516451 4.910894 4.140972 4.256693 3.966344 5.447402 6.432171 6.521765 6.459424 3.061964 2.490281 0.000000 2.662652 6.167504 3.875115 7.928739 5.662579 7.141179 8.631777 4.544461 4.370961 5.834498 3.493813 6.896637 5.812838 6.601944 2.144811 1.095438 7.915085 2.175153 6.728414 8.300721 8.323665 7.333558 7.731988 2.769734 3.982247 5.072853 4.170425 3.760591 4.965655 6.575293 6.030923 6.250107 6.522015 2.503748 3.062220 1.765280 0.000000 7.038362 3.269591 6.025862 2.584103 3.553858 4.639469 6.423983 4.774393 4.918270 3.014686 5.907443 3.349385 4.460633 2.166439 8.260002 8.571191 1.077294 9.999504 5.888733 5.124920 2.266246 3.284495 6.813825 11.070509 11.959464 5.259009 4.791703 6.004863 3.990529 2.993224 5.035187 4.993940 3.409273 9.052995 8.359505 7.896286 8.621655 0.000000 4.129458 8.191641 4.295127 8.948286 6.949842 8.022276 9.347710 6.141877 6.645948 7.122288 4.642346 7.959608 8.159249 8.284920 2.768948 2.171913 9.621512 1.095622 7.213115 9.251533 10.329845 9.505239 8.148624 2.142540 2.650862 6.561309 6.521922 6.247597 6.240490 7.466579 8.641911 8.481698 8.699983 3.145028 2.589943 2.515889 3.077945 10.130928 0.000000 4.597473 7.878398 4.989744 9.514719 7.378672 8.829501 10.338351 6.519381 6.639049 7.329687 5.171388 8.563205 8.141950 8.257438 3.464487 2.149240 9.617618 1.096255 8.229056 10.085926 10.100481 9.099757 9.256491 2.131165 3.210653 7.097710 6.303023 6.183912 6.331195 7.810161 8.422924 8.618784 8.720672 3.826969 3.763205 2.427800 2.513522 10.284945 1.757324 0.000000 3.489421 6.307659 2.757713 3.873124 2.972506 2.162359 3.321628 2.908853 4.422880 4.160193 2.746205 2.861739 5.164205 5.451174 4.207934 5.404139 6.240955 6.467429 1.076647 3.243137 7.461501 7.444557 2.242099 7.186696 7.498159 2.557003 5.033779 4.731051 4.364450 4.239627 6.206718 4.974963 5.261603 4.726021 3.751678 5.249290 5.986689 6.146293 6.216406 7.291527 0.000000 6.453966 6.463996 6.110467 2.821542 3.932281 2.145333 2.136674 4.507361 5.300655 5.047079 5.675773 2.760723 4.744294 5.380130 7.705284 8.767046 5.226036 10.119304 3.245641 1.078512 6.306427 6.935882 3.197903 10.774527 11.243109 3.927631 6.058555 5.962221 5.951568 5.143643 5.687029 4.208673 4.323268 8.099175 7.634843 8.545907 8.966718 4.669155 10.112338 10.841050 4.219756 0.000000 8.320514 3.273310 7.754311 5.205212 5.477028 6.918121 8.615561 6.259645 5.693956 4.749847 7.434818 5.689148 4.944699 3.287269 9.563571 9.587362 2.257629 11.042588 8.149435 7.331058 1.078456 2.178212 9.062421 12.043919 13.105847 6.841019 5.305152 6.650177 5.366516 5.104832 4.919540 5.691147 4.012505 10.292433 9.925083 8.945648 9.345694 2.758504 11.404112 11.150332 8.372200 6.772314 0.000000 7.117395 2.075978 6.895856 6.180818 5.362112 7.384774 9.296586 5.640560 4.650198 4.493800 6.497396 6.176101 4.375670 3.197929 8.187545 7.871737 3.304432 9.249687 8.323867 8.127618 2.242763 1.076951 9.407475 10.198506 11.384371 6.445700 3.883630 5.368824 4.553490 5.206888 4.032048 5.407787 3.927850 8.890430 8.745506 7.271346 7.437612 4.339281 9.786433 9.193922 8.275065 7.876970 2.743307 0.000000 5.445661 8.567991 5.429522 5.423090 5.218249 3.248159 2.151732 5.026797 6.298074 6.591880 5.163758 4.622315 6.608400 7.659488 6.082803 7.522857 8.169810 8.437022 2.198733 3.165891 9.361887 9.529217 1.078828 8.782553 8.781092 4.168105 7.173215 6.416114 6.973673 6.669256 7.605861 5.978533 6.781942 6.162427 5.660923 7.639432 8.025440 7.878224 8.169958 9.407729 2.760853 4.184267 10.122915 10.371547 0.000000 4.619596 8.815787 6.003259 10.309462 8.082662 9.188181 10.317142 6.872022 6.784880 8.402638 5.712718 9.204906 8.138155 9.243731 3.531359 2.869157 10.550503 2.205644 8.495779 10.253268 10.959963 9.949284 9.269251 1.089811 2.090076 7.150827 6.741330 5.981486 7.547082 9.075406 8.295723 8.385579 8.963112 3.134288 4.184665 3.836564 2.658302 11.223667 3.093089 2.545223 7.719043 11.034748 11.968941 9.981588 9.283902 0.000000 5.814163 10.740798 7.103998 11.449111 9.375034 9.988315 10.726439 8.177475 8.409087 9.917159 6.923879 10.296601 9.727750 10.953404 4.539092 4.492062 12.239993 3.507049 9.017016 10.944698 12.827898 11.943165 9.541160 2.112880 1.084219 8.218274 8.573227 7.601000 9.154454 10.465077 10.031450 9.766754 10.560205 3.847552 4.768020 5.468323 4.696267 12.775161 3.732045 4.118105 8.235721 11.855709 13.854808 12.097856 9.278785 2.430452 0.000000 5.317615 10.208882 6.068749 10.548458 8.594578 9.181286 10.026931 7.589365 8.104678 9.072539 6.173243 9.454782 9.517210 10.260539 3.892465 3.914672 11.558882 2.785435 8.140026 10.226654 12.293818 11.498841 8.750530 2.112408 1.086287 7.699985 8.225945 7.485590 8.307777 9.458948 9.983226 9.606330 10.210268 3.533693 3.725737 4.679752 4.532267 12.011255 2.461701 3.526000 7.241689 11.182077 13.353785 11.774292 8.487965 3.069952 1.848639 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683630 0.1346033 0.0991535 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= 1.66D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 5.63D-07 NBFU= 1181 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= 1295 1295 1295 1295 1295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26598262881 -1165.34018941236 -0.074206783551 -1165.34012058832 0.000068824049 -1165.34050072209 -0.000380133779 -1165.34058496168 -0.000084239589 -1165.34059203030 -0.000007068620 -1165.34059253094 -0.000000500641 -1165.34059258257 -0.000000051628 -1165.34059258922 -0.000000006647 -1165.34059258959 -0.000000000371 -1165.34059258956 0.000000000026 -1165.34059259 11 1.160140121236e+03 -7.206124303098e+03 2.635847285869e+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. PT18997.500S Wed Jan 19 07:58:51 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Single Point pefurazoate CONF1031 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3405926 RMSD=4.458e-09 Dipole=-0.6953002,-1.7112068,1.4677414 Quadrupole=5.5712089,-4.4937326,-1.0774763,-11.7955027,-0.5818437,1.9947046 PG=C01 [X(C18H23N3O4)] 0 1.2806294207 -1.4647779982 1.3150233091 0 -3.739670228 0.205456531 -0.0166667561 0 0.7529003246 -1.5942516877 -0.875427142 0 -0.7065106843 2.5814433895 -2.3226258532 0 -0.4937194189 0.864110596 -0.8391208483 0 1.2849714818 2.3898690195 -1.2001317982 0 2.9698930134 3.812764524 -0.9140272183 0 0.0758873233 0.3578779364 0.4117193 0 -0.9295301417 0.3509520607 1.5837155706 0 -1.7181072194 0.2387405379 -1.3861811203 0 0.721405914 -1.0135706911 0.1827840239 0 -0.0507527031 1.9693271596 -1.5029124394 0 -1.4346401552 1.7541451903 1.9237888949 0 -3.0037924592 0.8721020436 -0.9651438487 0 1.9460205081 -2.7569302241 1.2609816606 0 0.9424278428 -3.8943481141 1.3929559349 0 -3.6364388859 2.0275099882 -1.3070148159 0 1.6323698732 -5.2723523688 1.3988188086 0 2.4469685557 1.6241100104 -1.1466325526 0 1.6774754953 3.704650198 -1.075582947 0 -4.8340975582 2.0861425721 -0.5212068052 0 -4.8463441559 0.9604635191 0.2399449176 0 3.4610579954 2.5216329761 -0.9695973583 0 2.5137189517 -5.4883886419 2.598355322 0 3.8227129462 -5.7264893321 2.5598647535 0 0.8898449409 1.0229523037 0.7010693449 0 -1.7684960954 -0.3090432786 1.3534536446 0 -0.4118568322 -0.0812126752 2.442084356 0 -1.7115726804 -0.8104663326 -1.0950377263 0 -1.6326727361 0.2795320517 -2.4714198857 0 -2.1200945409 1.7163958396 2.773310665 0 -0.604115644 2.4149530137 2.1913266345 0 -1.9689415481 2.2049045573 1.0854096292 0 2.6452556657 -2.7366372819 2.0954257781 0 2.5022429027 -2.8304486779 0.3241299593 0 0.2389882022 -3.8425286557 0.5583807049 0 0.3698329305 -3.7575283908 2.3167518925 0 -3.2675686567 2.745865006 -2.0200807485 0 2.2135506656 -5.399599746 0.478804885 0 0.8514976368 -6.0416477485 1.3847694558 0 2.4287241118 0.5568219506 -1.2871055145 0 0.9589576326 4.5082975403 -1.1083158091 0 -5.5841833177 2.8610016092 -0.5269678108 0 -5.5337517467 0.5599641307 0.9658206154 0 4.5176018051 2.3180988922 -0.891121274 0 2.0141740396 -5.432002786 3.5652910048 0 4.4019543301 -5.874074216 3.4644247206 0 4.3606748901 -5.7889461636 1.6182085603