Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF476 gas EM64L-G16RevC.01 17-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-3045802/Gau-7974.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045802/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF476/opt-b3ly #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 CONF476 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 1.3242 1.4346 1.3531 1.3446 1.2007 1.2051 1.4592 1.4645 1.3567 1.4201 1.3757 1.3664 1.2956 1.3687 1.5373 1.524 1.0896 1.5235 1.0921 1.0902 1.4933 1.0881 1.09 1.0891 1.0891 1.0905 1.3563 1.5121 1.0927 1.0927 1.5306 1.0943 1.0929 1.4258 1.076 1.497 1.0947 1.0922 1.3584 1.0757 1.0787 1.3521 1.0771 1.0772 1.0777 1.3271 1.0881 1.0821 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 117.9069 107.8288 120.0692 123.2632 115.8358 124.829 128.0066 106.5771 105.8245 112.6049 110.7469 107.9955 110.5256 106.4901 108.2625 113.2421 107.2629 110.6168 109.3237 109.3937 106.7725 115.5679 107.9358 107.2935 109.7567 109.655 106.1995 124.5141 111.1427 124.3358 124.7163 119.6821 115.5924 109.6926 112.7405 111.7716 107.1284 107.6064 107.664 116.4888 109.5629 133.9429 107.8145 109.6659 109.3509 111.1824 111.0695 107.7456 114.3804 107.1049 109.5461 109.2636 110.1295 106.0441 106.3432 126.0619 127.5918 112.5332 107.7867 110.9128 109.0301 110.0371 106.305 105.3619 122.0607 132.5759 111.6922 122.7854 125.415 105.9961 127.4306 126.5706 110.2669 116.664 133.0658 110.5119 121.564 127.9236 125.1682 115.8054 119.0237 121.073 121.9669 116.9461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.3638 177.6795 177.2193 56.0286 -61.9123 -179.6293 -0.3596 0.0939 179.5245 -45.8926 78.4305 -163.1851 123.2222 -112.4547 5.9297 86.711 -36.5684 -150.6408 -83.1849 153.5357 39.4633 -156.912 24.2007 12.6264 -166.2609 40.5418 -140.511 -129.4666 49.4806 -173.5783 6.8106 -1.7788 178.61 172.7905 -3.6283 1.3362 -175.0826 -0.2981 176.0075 -0.8876 179.3485 -170.7713 -50.0689 66.0204 64.7838 -174.5138 -58.4245 -52.5902 68.1122 -175.7985 142.1576 -38.797 -92.3417 86.7036 23.9355 -157.0192 172.3306 -68.3822 53.0631 52.8029 172.09 -66.4647 -63.7894 55.4978 176.9431 -117.457 63.4988 4.8578 -174.1864 121.1567 -57.8875 0.4687 -178.9342 179.5608 0.158 -67.2409 171.5311 56.9423 52.9993 -68.2287 177.1825 172.9721 51.7441 -62.8446 -63.2451 176.5006 60.5101 56.7852 -63.4691 -179.4597 172.8834 52.6291 -63.3614 -0.4 -179.8375 178.9908 -0.4467 128.5556 -52.0528 -111.91 67.4816 4.3156 -176.2928 1.6762 -178.5788 -178.7712 0.9738 0.1907 -179.1128 179.6345 0.331 179.0843 0.4818 -0.2893 -178.8918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2308.4063488665 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00291 0.00365 0.00388 0.00567 0.00627 0.00869 0.01012 0.01143 0.01262 0.01459 0.01498 0.01608 0.01777 0.01951 0.02061 0.02252 0.02289 0.02356 0.02426 0.02459 0.02488 0.02589 0.02649 0.02747 0.03064 0.03298 0.03452 0.03528 0.03617 0.04260 0.04430 0.04829 0.04963 0.05076 0.05201 0.05400 0.05454 0.05483 0.05560 0.05637 0.06240 0.06447 0.06650 0.06733 0.08351 0.08643 0.09464 0.10262 0.10998 0.11354 0.12198 0.12931 0.13514 0.13643 0.14060 0.15390 0.15765 0.15939 0.15976 0.16000 0.16001 0.16002 0.16005 0.16011 0.16040 0.16067 0.16120 0.18637 0.19351 0.21800 0.21871 0.22031 0.22170 0.22276 0.22909 0.23153 0.23517 0.23610 0.24353 0.24810 0.24952 0.25412 0.25502 0.26740 0.27885 0.28709 0.29786 0.30155 0.30490 0.30880 0.32734 0.32961 0.33762 0.34178 0.34340 0.34374 0.34486 0.34524 0.34583 0.34629 0.34681 0.34786 0.34854 0.34889 0.34950 0.35050 0.35085 0.35187 0.35415 0.35722 0.35799 0.36176 0.36324 0.36359 0.36424 0.36555 0.36621 0.37596 0.40037 0.40648 0.42309 0.44504 0.47022 0.47665 0.48612 0.49459 0.51025 0.52784 0.54913 0.55133 0.59388 0.60613 0.63400 0.67005 1.02449 1.03263 1.17084 -1.20024377e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53142 2.75307 2.59335 2.57670 2.28166 2.29622 2.78525 2.80175 2.58036 2.70969 2.62494 2.61177 2.46767 2.61614 2.91723 2.89370 2.05423 2.89412 2.06660 2.06169 2.82475 2.05603 2.05911 2.06393 2.06511 2.06688 2.57272 2.86652 2.06403 2.06390 2.91100 2.07212 2.06830 2.70960 2.03580 2.84365 2.07347 2.06631 2.57830 2.03318 2.03596 2.56833 2.03814 2.03518 2.03786 2.51703 2.06109 2.05038 2.05272 2.04032 1.87196 2.08816 2.16217 2.01355 2.15934 2.25230 1.85626 1.84609 1.97025 1.92677 1.88125 1.92153 1.87788 1.88305 1.96252 1.87382 1.91699 1.92371 1.91963 1.86412 2.00438 1.87607 1.85931 1.91810 1.91665 1.88502 2.17224 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0.00007 -0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00008 -0.00004 0.00013 0.00008 -0.00008 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 -0.00005 -0.00002 -0.00006 0.00003 0.00003 0.00005 0.00005 0.00006 0.00006 0.00021 0.00023 0.00021 0.00018 0.00020 0.00018 0.00023 0.00024 0.00023 -0.00031 -0.00019 -0.00029 -0.00016 -0.00045 -0.00032 -0.00009 -0.00003 -0.00021 -0.00016 0.00000 -0.00009 -0.00006 0.00007 -0.00002 0.00000 -0.00002 -0.00011 -0.00009 -0.00009 -0.00002 0.00001 0.00003 0.00010 0.00013 -0.00005 0.00003 0.00005 0.00012 -0.00004 0.00006 -0.00010 0.00013 0.00017 0.00013 0.00017 0.00004 0.00008 -0.00012 -0.00007 0.00000 0.00005 -0.00010 -0.00005 0.00006 0.00011 0.00011 0.00008 0.00007 0.00004 -0.00002 0.00010 -0.00002 -0.00000 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00001 -0.00006 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 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0.00036 0.00005 0.00007 0.00002 0.00004 0.00031 0.00029 0.00021 0.00018 0.00007 -0.00010 0.00014 -0.00003 0.00005 0.00001 -0.00006 -0.00009 -0.00005 -0.00002 0.00015 -0.00003 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00006 -0.00004 -0.00007 -0.00004 -0.00040 -0.00038 -0.00040 -0.00037 -0.00040 -0.00038 0.00036 0.00036 0.00040 0.00035 0.00034 0.00038 0.00038 0.00038 0.00042 -0.00033 -0.00062 -0.00034 -0.00064 -0.00034 -0.00064 -0.00014 0.00009 0.00014 0.00038 -0.00006 -0.00008 -0.00002 -0.00022 -0.00024 -0.00019 -0.00013 -0.00016 -0.00010 0.00008 0.00001 0.00007 0.00014 0.00007 0.00013 0.00005 -0.00002 0.00004 0.00016 0.00005 -0.00008 -0.00020 0.00024 0.00026 0.00032 0.00035 0.00023 0.00026 -0.00018 0.00002 0.00002 0.00021 -0.00013 0.00001 -0.00002 0.00012 0.00000 -0.00016 -0.00002 -0.00019 2.53140 2.75317 2.59332 2.57670 2.28162 2.29624 2.78525 2.80179 2.58032 2.70973 2.62496 2.61171 2.46767 2.61613 2.91717 2.89370 2.05424 2.89412 2.06661 2.06170 2.82471 2.05604 2.05912 2.06395 2.06512 2.06688 2.57273 2.86649 2.06403 2.06388 2.91100 2.07215 2.06830 2.70962 2.03580 2.84366 2.07347 2.06632 2.57834 2.03318 2.03598 2.56833 2.03814 2.03519 2.03787 2.51704 2.06109 2.05038 2.05273 2.04039 1.87197 2.08807 2.16222 2.01359 2.15943 2.25222 1.85627 1.84616 1.97024 1.92672 1.88129 1.92159 1.87787 1.88302 1.96249 1.87386 1.91703 1.92368 1.91962 1.86411 2.00435 1.87608 1.85930 1.91809 1.91671 1.88499 2.17229 1.93377 2.17693 2.16801 2.08613 2.02882 1.92118 1.95167 1.94510 1.87997 1.88534 1.87795 2.03121 1.91422 2.33763 1.87508 1.88722 1.89163 1.95779 1.95836 1.89147 1.99153 1.87207 1.90147 1.91421 1.91653 1.86332 1.85956 2.18213 2.24149 1.97333 1.88040 1.92102 1.90296 1.91964 1.86271 1.84327 2.11256 2.32731 1.94925 2.13958 2.19407 1.85517 2.22369 2.20428 1.92384 2.02496 2.33430 1.92928 2.11854 2.23536 2.18428 2.01835 2.08051 2.11293 2.12564 2.04430 -0.01509 3.10606 -3.10810 1.05854 -0.98835 3.12375 -0.00295 -0.00045 3.12875 -0.82786 1.33116 -2.89934 2.09390 -2.03027 0.02242 1.49733 -0.64287 -2.65985 -1.44255 2.70044 0.68346 -2.73820 0.42598 0.19205 -2.92695 0.59620 -2.56686 -2.33229 0.78783 -3.00066 0.13107 -0.03111 3.10062 2.98222 -0.13498 0.02498 -3.09222 -0.00787 3.10841 -0.01288 3.13246 -2.99967 -0.88093 1.13973 1.12166 -3.04278 -1.02211 -0.92621 1.19254 -3.06999 2.35795 -0.80416 -1.73834 1.38274 0.30633 -2.85578 3.08895 -1.10526 0.99748 0.99891 3.08788 -1.09256 -1.05192 1.03706 3.13980 -1.97918 1.14295 0.13824 -3.02282 2.20948 -0.95158 0.00499 -3.13795 -3.11808 0.02216 -1.11690 3.04242 1.03163 0.95476 -1.16911 3.10329 3.08889 0.96502 -1.04576 -1.09353 3.08563 1.06088 1.00693 -1.09709 -3.12185 3.04932 0.94530 -1.07945 -0.00513 -3.13734 3.13787 0.00566 2.26685 -0.88467 -1.92521 1.20645 0.11167 -3.03985 0.02775 -3.11791 -3.10222 0.03530 0.00344 -3.12273 3.13579 0.00962 3.12508 0.01129 -0.00626 -3.12005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.001576 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.749824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3396 1.4569 1.3723 1.3635 1.2074 1.2151 1.4739 1.4826 1.3655 1.4339 1.3891 1.3821 1.3058 1.3844 1.5437 1.5313 1.0871 1.5315 1.0936 1.091 1.4948 1.088 1.0896 1.0922 1.0928 1.0937 1.3614 1.5169 1.0922 1.0922 1.5404 1.0965 1.0945 1.4339 1.0773 1.5048 1.0972 1.0934 1.3644 1.0759 1.0774 1.3591 1.0785 1.077 1.0784 1.332 1.0907 1.085 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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106.7292 105.6101 121.0389 133.348 111.6849 122.5874 125.7112 106.2932 127.4093 126.2951 110.2285 116.0233 133.7432 110.5436 121.3817 128.0743 125.1513 115.6404 119.2059 121.0613 121.7897 117.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.87 177.9573 -178.0857 60.6363 -56.6429 178.9871 -0.173 -0.028 179.2678 -47.4262 76.2742 -166.1127 119.9793 -116.3203 1.2928 85.7736 -36.8515 -152.4182 -82.6697 154.7052 39.1385 -156.8901 24.4027 11.0029 -167.7042 34.1419 -147.0868 -133.6423 45.129 -171.9292 7.5152 -1.7903 177.6542 170.8658 -7.7348 1.4346 -177.166 -0.4477 178.1001 -0.7465 179.4786 -171.864 -50.4677 65.3065 64.2698 -174.3338 -58.5596 -53.0654 68.331 -175.8948 135.1232 -46.0533 -99.5771 79.2464 17.5739 -163.6026 176.9631 -63.3472 57.1286 57.2135 176.9032 -62.621 -60.2922 59.3974 179.8732 -113.3799 65.5218 7.9397 -173.1586 126.6137 -54.4846 0.294 -179.7966 -178.6611 1.2484 -63.9903 174.3223 59.1097 54.7161 -66.9713 177.8161 176.988 55.3006 -59.9121 -62.6594 176.7929 60.7798 57.6848 -62.863 -178.8761 174.7105 54.1628 -61.8503 -0.3032 -179.7592 179.7915 0.3354 129.8672 -50.7031 -110.3252 69.1044 6.3852 -174.1852 1.6002 -178.6439 -177.7452 2.0107 0.2045 -178.9197 179.6684 0.5443 179.0537 0.656 -0.3572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570180758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.922391 0.000000 2.235405 4.669092 0.000000 5.493875 4.536362 4.901012 0.000000 3.520290 3.483319 2.850362 2.270521 0.000000 4.028888 5.678327 4.318686 2.272457 2.349912 0.000000 4.150120 7.671328 5.143219 4.371436 4.224866 2.203193 0.000000 2.352007 3.938934 2.414223 3.574708 1.459210 2.820323 4.164858 0.000000 3.193462 3.287837 3.224974 4.477485 2.493376 4.119400 5.535711 1.537264 0.000000 4.490345 2.421387 3.125095 2.712834 1.464453 3.668959 5.595718 2.532850 2.977652 0.000000 1.324217 4.748674 1.200700 4.587832 2.455076 3.615572 4.372172 1.523995 2.515675 3.221985 0.000000 4.307145 4.415793 3.942809 1.205106 1.356719 1.420149 3.573635 2.478245 3.587879 2.391030 3.475388 0.000000 3.150840 4.583402 3.931695 5.809811 3.844943 5.019906 5.981280 2.555913 1.523512 4.473320 3.072172 4.825508 0.000000 5.550583 1.353079 4.380242 3.193963 2.502421 4.533099 6.624028 3.358573 3.180337 1.493281 4.351630 3.194717 4.662213 0.000000 1.434637 6.967635 2.690586 6.687906 4.742477 5.211861 4.958034 3.702406 4.447590 5.544274 2.364330 5.531805 4.244773 6.699235 0.000000 2.381590 8.220777 4.163492 7.667068 5.856348 5.883056 5.140269 4.706698 5.380314 6.834584 3.625273 6.478807 4.843370 7.925152 1.512098 0.000000 6.565372 2.213467 5.618889 3.164008 3.309242 4.838761 7.026731 4.247541 4.035517 2.623065 5.451860 3.534226 5.436555 1.356321 7.810159 8.941482 0.000000 3.001158 8.876083 4.869196 7.503742 6.048186 5.468088 4.205353 5.066461 6.002572 7.217973 4.210306 6.355489 5.605109 8.363673 2.557359 1.530637 9.246990 0.000000 5.059835 6.632865 5.647430 2.903276 3.563695 1.375695 2.240856 3.933928 5.036973 4.834844 4.844486 2.478100 5.776186 5.455054 6.246554 6.678754 5.469869 6.045305 0.000000 3.399530 6.486432 3.995322 3.443512 3.008832 1.366365 1.295565 3.084539 4.552828 4.342268 3.305346 2.504684 5.217103 5.455008 4.343638 4.890509 5.981368 4.310556 2.198197 0.000000 7.456940 2.212581 6.512160 4.578976 4.499611 6.143518 8.301686 5.187554 4.578246 3.711497 6.368833 4.887252 5.809614 2.227283 8.681082 9.804981 1.425786 10.247313 6.722606 7.268525 0.000000 7.069303 1.344554 5.980613 5.189876 4.525275 6.517268 8.590567 4.986850 4.159112 3.571375 5.961452 5.256172 5.311664 2.180066 8.178954 9.361584 2.218915 9.992498 7.289489 7.473879 1.352113 0.000000 5.076624 7.748148 6.021922 4.112998 4.475354 2.174355 1.368693 4.573702 5.778912 5.838554 5.175028 3.548906 6.277756 6.622507 6.076235 6.247784 6.761487 5.346161 1.358375 2.125769 8.010476 8.491575 0.000000 3.741966 9.409721 5.092491 7.669509 6.416731 5.717376 4.268827 5.702768 6.851195 7.505567 4.702699 6.609467 6.708236 8.803474 3.088497 2.517934 9.716816 1.496988 6.349242 4.401660 10.825759 10.601830 5.567163 0.000000 4.203929 9.409140 5.268345 7.082737 6.186121 5.161438 3.533501 5.748363 7.081146 7.298303 4.914688 6.137855 7.181849 8.640986 3.860277 3.632962 9.460772 2.508137 5.712208 3.795336 10.675861 10.589063 4.857032 1.327110 0.000000 2.397911 4.807966 3.226134 3.693383 2.073396 2.364127 3.437663 1.089612 2.121637 3.404919 2.133204 2.544348 2.695492 4.124026 3.823724 4.516266 4.776060 4.618587 3.234736 2.587217 5.748466 5.718104 3.740396 5.370600 5.381087 0.000000 4.119992 3.041452 4.144829 4.166191 2.639331 4.110825 5.757054 2.133616 1.092112 3.060265 3.439109 3.472975 2.148243 2.830514 5.448723 6.306248 3.355264 6.785420 4.829354 4.834221 3.821173 3.627238 5.743146 7.645342 7.767664 2.465470 0.000000 3.647410 2.620914 3.061964 4.844867 2.810545 4.834811 6.337711 2.175341 1.090245 2.756809 2.753656 4.075937 2.147747 2.873238 4.700451 5.811066 3.938720 6.604903 5.873578 5.246145 4.322378 3.622904 6.663641 7.355331 7.615563 3.038794 1.751722 0.000000 4.185022 2.473488 2.464292 3.731972 2.076089 4.353600 6.045551 2.640235 2.937877 1.088144 2.866143 3.246875 4.304781 2.124257 5.053347 6.444184 3.441715 7.025412 5.616443 4.763034 4.280367 3.794638 6.482792 7.303604 7.238467 3.680935 3.334370 2.414015 0.000000 5.128691 3.142429 3.598108 2.482821 2.069213 3.807852 5.704400 3.364073 4.033768 1.089965 3.870450 2.504993 5.513322 2.124344 6.075302 7.392380 2.964420 7.657699 4.955390 4.460187 4.160717 4.184676 5.952655 7.748039 7.381431 4.134429 4.092184 3.825036 1.741795 0.000000 4.209976 4.629654 4.822713 6.481474 4.624448 5.911597 6.980202 3.486185 2.150725 5.051614 4.079557 5.606178 1.089143 4.944673 5.216183 5.763781 5.608143 6.590765 6.587257 6.230497 5.714030 5.133288 7.167897 7.744619 8.257162 3.661630 2.430418 2.500310 4.878696 6.132051 0.000000 2.722722 5.094822 3.584349 6.416705 4.282917 5.492925 6.213026 2.909812 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5.110716 7.202897 1.075912 3.239529 6.287145 7.041389 2.243744 7.476890 6.784405 3.992997 4.986581 6.224945 5.969969 5.091305 7.034682 6.988033 5.878743 7.367075 8.066131 8.855109 7.941958 4.398589 7.870641 6.180595 0.000000 2.634294 6.334953 3.402265 3.917730 2.948409 2.162148 2.123290 2.858609 4.377877 4.194616 2.700837 2.876246 4.987698 5.446011 3.481296 4.139414 6.185666 3.681673 3.249072 1.077383 7.415772 7.442063 3.195425 3.671794 3.197785 2.544834 4.850216 4.953872 4.390834 4.341802 6.057820 4.967741 4.815887 3.251963 4.374987 5.029383 4.673080 6.062919 4.657462 3.009349 4.222393 0.000000 8.429981 3.273051 7.504346 5.240065 5.446598 6.852058 9.020870 6.110738 5.435698 4.752763 7.342734 5.665937 6.591601 3.287491 9.690454 10.787147 2.257910 11.148574 7.263655 8.066486 1.078536 2.178484 8.582936 11.704983 11.492793 6.605383 4.593293 5.221099 5.370190 5.135443 6.429718 7.445046 7.040182 9.948614 9.681373 11.701706 10.647593 2.758711 11.995962 10.370861 6.716852 8.307759 0.000000 7.634508 2.075487 6.417627 6.248813 5.423665 7.464117 9.502300 5.668114 4.620253 4.489773 6.506573 6.245236 5.567452 3.197232 8.662537 9.851382 3.304676 10.571127 8.265086 8.373845 2.243018 1.076972 9.441212 11.207810 11.269039 6.443689 4.194975 3.946056 4.530247 5.166303 5.208692 6.170402 6.363096 9.009828 8.358475 10.616076 9.653975 4.339558 11.427093 9.996064 8.044398 8.288828 2.743711 0.000000 6.131098 8.754504 7.353021 5.019947 5.593618 3.249079 2.152751 5.713202 6.820946 6.947607 6.399149 4.591099 7.247776 7.633374 7.133702 7.132028 7.649705 6.056976 2.199804 3.167779 8.837540 9.402193 1.078391 6.221379 5.430510 4.821725 6.675710 7.740412 7.632782 7.008190 8.122489 7.673946 6.549888 7.146118 8.102005 8.091277 7.329827 7.055181 6.454781 5.066353 2.768883 4.177931 9.351770 10.352063 0.000000 4.336409 9.946956 5.589144 8.454943 7.116504 6.663917 5.379228 6.451881 7.595173 8.085163 5.322651 7.414384 7.441372 9.430540 3.402255 2.804930 10.434017 2.207808 7.449378 5.332842 11.514059 11.198096 6.752095 1.090683 2.093184 6.205801 8.442365 7.999124 7.767174 8.278184 8.446812 6.784690 7.252576 2.968423 4.195907 2.598290 3.800415 10.498193 2.601023 3.091631 8.515830 4.577420 12.489807 11.824595 7.288622 0.000000 5.033252 9.914501 5.969219 7.416224 6.700934 5.727468 4.256806 6.498721 7.922543 7.701992 5.684333 6.591407 8.162605 9.106430 4.655431 4.534747 9.932981 3.503116 6.328311 4.407941 11.194436 11.130994 5.548859 2.107762 1.085014 6.186113 8.577176 8.385934 7.640241 7.618861 9.246473 7.765341 7.919880 3.948499 5.619487 4.747584 5.502079 9.767576 4.071218 3.729845 7.371631 3.869822 12.116020 11.922601 6.013651 2.424083 0.000000 4.055677 8.898556 5.384594 6.214498 5.538007 4.231402 2.519909 5.250292 6.661569 6.761433 4.767163 5.307937 6.874572 8.037568 4.173150 4.023600 8.741709 2.787556 4.707835 2.865127 9.981290 10.014769 3.852844 2.116236 1.086255 4.718694 7.192591 7.299525 6.864186 6.815072 7.958340 6.654001 6.481144 3.793427 5.254104 4.633685 4.763432 8.534050 3.432181 2.466408 5.776809 2.591595 10.843336 10.835910 4.346153 3.074487 1.852603 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3462943 0.1463312 0.1161638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 707 707 707 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.5657421942 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 -0.0570150023 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2312.3829912729 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 -0.0586021816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2277.9254043468 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 -0.0555984011 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2294.0380175958 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 -0.0569034399 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.2594052206 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 -0.0570805540 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2294.4744510996 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 -0.0570411101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.0033948600 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 -0.0570324551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.3798990367 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 -0.0570473982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.0799658919 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 -0.0570915607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.6447981134 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 -0.0570723322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.7446122648 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 -0.0570950778 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.7860223507 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 -0.0571007026 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.9571981650 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 -0.0571108979 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.1059681591 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 -0.0571204832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.2050879658 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 -0.0571252913 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= 1.93D-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= 708 707 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54573161495 -1164.72452297658 -0.178791361630 -1165.13061426340 -0.406091286818 -1165.22966284442 -0.099048581019 -1165.25623804033 -0.026575195916 -1165.25705819449 -0.000820154157 -1165.25721397589 -0.000155781404 -1165.25722842101 -0.000014445115 -1165.25722934908 -0.000000928072 -1165.25722951871 -0.000000169628 -1165.25722952884 -0.000000010132 -1165.25722953070 -0.000000001866 -1165.25722953081 -0.000000000106 -1165.25722953095 -0.000000000143 -1165.25722953078 0.000000000174 -1165.25722953096 -0.000000000178 -1165.25722953075 0.000000000204 -1165.25722953 17 1.161150907182e+03 -7.333851595578e+03 2.699094128074e+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. -2.16950666e-01 -1.22660086e+00 1.12904010e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006580472 0.006427935 0.008115463 -0.001644922 -0.017739813 0.004679084 -0.006347068 -0.008372060 -0.009056703 -0.006339928 0.010627007 -0.011741170 0.000604599 -0.000884970 -0.000526453 -0.003602827 0.000250679 0.000611404 0.013987237 -0.006618542 0.002082902 0.002820882 0.000828550 0.006207861 -0.003617104 0.000876145 0.001268875 -0.006405708 -0.004452772 -0.005260428 -0.001962254 0.006410604 -0.000104036 0.000503336 -0.002893686 0.003741301 -0.000075216 -0.000577707 0.003730440 0.010764045 0.000115608 -0.006300915 0.002020357 -0.011433263 0.000044671 -0.000559498 -0.001995389 0.003726215 0.003756517 0.007213872 -0.002887303 0.001830533 0.002342755 0.001306973 -0.001162693 0.011605910 0.001304266 -0.004021063 -0.015096178 -0.003594944 -0.001377574 0.007776370 -0.000301506 -0.014070594 0.004243056 0.006239514 0.008502758 0.008787506 0.002897195 0.001250839 -0.001922153 0.000365326 0.001233098 0.002688243 -0.003625967 0.000038239 -0.001486196 -0.001147259 -0.000380011 0.001044932 -0.001050116 -0.000810859 -0.000042142 -0.001705220 -0.000168666 -0.000106704 0.001525849 0.001273503 0.001554093 -0.000300929 -0.001895710 0.000634966 0.001461106 0.001208699 -0.002170918 -0.001214683 0.001987151 0.000872132 0.000372602 -0.000937756 0.001864636 -0.000943630 -0.001735318 0.001262892 -0.000396892 0.000367904 -0.001786265 -0.000166342 -0.001150099 0.001258279 0.000593632 0.001636618 -0.000581153 -0.000490048 0.001283443 -0.000407829 0.001386567 -0.001375568 0.000909579 -0.000430071 -0.001151686 -0.000264091 -0.000589564 -0.001287284 0.000192661 0.001026941 -0.000530598 0.000811470 0.000149111 0.000216371 -0.000762308 -0.000005178 0.000596217 0.000539702 0.000227596 -0.000046259 -0.001862020 0.000309629 0.000834764 -0.001112893 -0.001730469 -0.000641319 0.001429469 0.000195302 0.017739813 0.004436718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26080285545 -1165.26082374523 -0.000020889776 -1165.26082367579 0.000000069440 -1165.26082405853 -0.000000382747 -1165.26082409230 -0.000000033768 -1165.26082409567 -0.000000003368 -1165.26082409596 -0.000000000291 -1165.26082409584 0.000000000124 -1165.26082409588 -0.000000000044 -1165.26082409588 0.000000000000 -1165.26082409601 -0.000000000128 -1165.26082410 11 1.160504427657e+03 -7.309053407106e+03 2.687140192678e+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) PT77002.300S Mon Jan 17 05:03:05 2022 -1.86281599e-01 -1.15665359e+00 1.05723354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2608241 2.292E-9 1.456E-5 -3.9972195,6.1412124,-2.1439929,-4.9944618,-1.8259141,-0.4254528 C01 [X(C18H23N3O4)] -0.6350183 -0.2091163 1.4294451 -0.000019989 0.000032039 -0.000007807 0.000007432 0.000022136 -0.000011361 0.000011950 0.000031220 0.000016133 -0.000012931 0.000013811 -0.000016955 0.000021175 0.000020703 -0.000003283 0.000031082 -0.000014596 -0.000006292 -0.000014355 0.000004844 0.000002108 -0.000032015 -0.000000987 -0.000001371 0.000026243 0.000004106 -0.000012112 -0.000016024 0.000016642 0.000022463 -0.000002705 -0.000039287 -0.000020409 -0.000021659 -0.000030402 0.000018239 -0.000000546 -0.000002181 -0.000022582 -0.000017823 -0.000041545 -0.000004440 0.000006021 -0.000040221 0.000032730 -0.000002830 0.000016670 -0.000022954 0.000035805 0.000009054 0.000011278 -0.000008894 -0.000019812 -0.000002811 -0.000028973 0.000001647 0.000018277 -0.000021164 0.000007882 -0.000007403 -0.000015192 0.000013389 -0.000013293 0.000008299 -0.000023411 0.000013660 0.000057503 0.000010923 -0.000008017 -0.000001018 -0.000004418 0.000011647 0.000008828 0.000007570 0.000001837 -0.000000227 -0.000003927 0.000010898 -0.000001364 0.000003650 0.000001704 -0.000012030 0.000002808 -0.000002336 -0.000003381 -0.000008307 0.000001852 0.000000946 -0.000011275 -0.000005629 -0.000004317 -0.000002673 0.000008840 0.000004176 -0.000002031 0.000007749 -0.000000324 0.000005077 0.000006106 0.000006485 0.000006977 -0.000002564 -0.000000977 0.000007064 -0.000011742 0.000006521 -0.000008783 0.000015523 -0.000001215 -0.000007709 0.000004911 -0.000006863 0.000007693 -0.000005605 0.000005627 0.000009298 0.000000966 0.000002810 0.000005377 0.000002568 0.000008657 0.000000824 -0.000003645 0.000001675 -0.000009936 -0.000000693 0.000004431 0.000002475 0.000001334 -0.000002286 -0.000003318 -0.000001961 0.000002588 0.000003157 0.000005164 -0.000003333 -0.000000831 -0.000007384 0.000001519 0.000003075 -0.000004336 -0.000007341 0.000005540 -0.000009001 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 CONF476 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 CONF476 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/CONF476/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 1.3396 1.4569 1.3723 1.3635 1.2074 1.2151 1.4739 1.4826 1.3655 1.4339 1.3891 1.3821 1.3058 1.3844 1.5437 1.5313 1.0871 1.5315 1.0936 1.091 1.4948 1.088 1.0896 1.0922 1.0928 1.0937 1.3614 1.5169 1.0922 1.0922 1.5404 1.0965 1.0945 1.4339 1.0773 1.5048 1.0972 1.0934 1.3644 1.0759 1.0774 1.3591 1.0785 1.077 1.0784 1.332 1.0907 1.085 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 48 116.9017 107.2553 119.6428 123.8832 115.3679 123.7211 129.0475 106.356 105.7732 112.8868 110.3961 107.7874 110.0954 107.5947 107.891 112.444 107.3617 109.8357 110.2204 109.9865 106.8063 114.8423 107.491 106.5305 109.8988 109.8161 108.0037 124.4599 110.7994 124.7294 124.2177 119.5261 116.2437 110.0739 111.819 111.4459 107.717 108.0248 107.5988 116.3812 109.6762 133.9354 107.4349 108.1348 108.382 112.1773 112.1975 108.3718 114.1083 107.2579 108.9444 109.6761 109.8074 106.7653 106.5459 125.024 128.4301 113.061 107.7363 110.0665 109.0312 109.9889 106.7292 105.6101 121.0389 133.348 111.6849 122.5874 125.7112 106.2932 127.4093 126.2951 110.2285 116.0233 133.7432 110.5436 121.3817 128.0743 125.1513 115.6404 119.2059 121.0613 121.7897 117.1307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.87 177.9573 -178.0857 60.6363 -56.6429 178.9871 -0.173 -0.028 179.2678 -47.4262 76.2742 -166.1127 119.9793 -116.3203 1.2928 85.7736 -36.8515 -152.4182 -82.6697 154.7052 39.1385 -156.8901 24.4027 11.0029 -167.7042 34.1419 -147.0868 -133.6423 45.129 -171.9292 7.5152 -1.7903 177.6542 170.8658 -7.7348 1.4346 -177.166 -0.4477 178.1001 -0.7465 179.4786 -171.864 -50.4677 65.3065 64.2698 -174.3338 -58.5596 -53.0654 68.331 -175.8948 135.1232 -46.0533 -99.5771 79.2464 17.5739 -163.6026 176.9631 -63.3472 57.1286 57.2135 176.9032 -62.621 -60.2922 59.3974 179.8732 -113.3799 65.5218 7.9397 -173.1586 126.6137 -54.4846 0.294 -179.7966 -178.6611 1.2484 -63.9903 174.3223 59.1097 54.7161 -66.9713 177.8161 176.988 55.3006 -59.9121 -62.6594 176.7929 60.7798 57.6848 -62.863 -178.8761 174.7105 54.1628 -61.8503 -0.3032 -179.7592 179.7915 0.3354 129.8672 -50.7031 -110.3252 69.1044 6.3852 -174.1852 1.6002 -178.6439 -177.7452 2.0107 0.2045 -178.9197 179.6684 0.5443 179.0537 0.656 -0.3572 -178.7549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00206 0.00227 0.00263 0.00352 0.00398 0.00494 0.00519 0.00592 0.00880 0.01016 0.01110 0.01136 0.01152 0.01241 0.01425 0.01479 0.01903 0.02064 0.02299 0.02397 0.02636 0.03162 0.03603 0.03681 0.03829 0.03958 0.04064 0.04280 0.04418 0.04520 0.04564 0.04584 0.04592 0.04733 0.05002 0.05156 0.05204 0.05445 0.05490 0.05532 0.05943 0.05988 0.06589 0.06925 0.07245 0.07319 0.07902 0.09027 0.09168 0.09356 0.09879 0.10022 0.10118 0.10521 0.10622 0.10685 0.10840 0.11172 0.11498 0.11739 0.12239 0.12767 0.13523 0.13796 0.13983 0.14418 0.15993 0.16298 0.16928 0.17042 0.18209 0.19011 0.20031 0.20335 0.21115 0.21620 0.21628 0.22274 0.22579 0.23147 0.23376 0.23638 0.24268 0.24477 0.25717 0.26982 0.27083 0.27978 0.29098 0.29984 0.30748 0.31281 0.31663 0.32082 0.32303 0.32478 0.32600 0.33000 0.33213 0.33255 0.33278 0.33413 0.33517 0.33744 0.34053 0.34160 0.34192 0.34318 0.34456 0.34662 0.34834 0.35171 0.35426 0.35499 0.35659 0.36724 0.37104 0.37247 0.37318 0.37622 0.37750 0.37925 0.39306 0.42447 0.42987 0.44210 0.44787 0.46373 0.46730 0.48881 0.54155 0.55713 0.58406 0.62161 0.81980 0.84869 0.86375 Angle between quadratic step and forces= 78.26 degrees. 1 2 0.00098684 0.00000045 0.00000021 0.00000001 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 2.53142 2.75307 2.59335 2.57670 2.28166 2.29622 2.78525 2.80175 2.58036 2.70969 2.62494 2.61177 2.46767 2.61614 2.91723 2.89370 2.05423 2.89412 2.06660 2.06169 2.82475 2.05603 2.05911 2.06393 2.06511 2.06688 2.57272 2.86652 2.06403 2.06390 2.91100 2.07212 2.06830 2.70960 2.03580 2.84365 2.07347 2.06631 2.57830 2.03318 2.03596 2.56833 2.03814 2.03518 2.03786 2.51703 2.06109 2.05038 2.05272 2.04032 1.87196 2.08816 2.16217 2.01355 2.15934 2.25230 1.85626 1.84609 1.97025 1.92677 1.88125 1.92153 1.87788 1.88305 1.96252 1.87382 1.91699 1.92371 1.91963 1.86412 2.00438 1.87607 1.85931 1.91810 1.91665 1.88502 2.17224 1.93381 2.17694 2.16801 2.08612 2.02884 1.92115 1.95161 1.94510 1.88002 1.88539 1.87795 2.03124 1.91421 2.33761 1.87509 1.88731 1.89162 1.95786 1.95822 1.89145 1.99157 1.87200 1.90144 1.91421 1.91650 1.86341 1.85958 2.18208 2.24153 1.97329 1.88035 1.92102 1.90295 1.91967 1.86278 1.84324 2.11253 2.32736 1.94927 2.13955 2.19407 1.85517 2.22371 2.20427 1.92385 2.02499 2.33426 1.92935 2.11851 2.23532 2.18430 2.01831 2.08054 2.11292 2.12563 2.04432 -0.01519 3.10594 -3.10818 1.05830 -0.98861 3.12391 -0.00302 -0.00049 3.12881 -0.82774 1.33124 -2.89921 2.09403 -2.03017 0.02256 1.49703 -0.64318 -2.66020 -1.44286 2.70012 0.68310 -2.73825 0.42591 0.19204 -2.92699 0.59589 -2.56715 -2.33250 0.78765 -3.00073 0.13117 -0.03125 3.10065 2.98217 -0.13500 0.02504 -3.09213 -0.00781 3.10843 -0.01303 3.13249 -2.99959 -0.88083 1.13981 1.12172 -3.04270 -1.02206 -0.92617 1.19260 -3.06994 2.35834 -0.80378 -1.73795 1.38311 0.30672 -2.85540 3.08859 -1.10562 0.99708 0.99856 3.08754 -1.09294 -1.05230 1.03668 3.13938 -1.97885 1.14357 0.13857 -3.02219 2.20983 -0.95094 0.00513 -3.13804 -3.11822 0.02179 -1.11684 3.04250 1.03166 0.95498 -1.16887 3.10348 3.08902 0.96518 -1.04566 -1.09361 3.08562 1.06081 1.00679 -1.09717 -3.12198 3.04927 0.94532 -1.07949 -0.00529 -3.13739 3.13795 0.00585 2.26661 -0.88494 -1.92554 1.20610 0.11144 -3.04010 0.02793 -3.11792 -3.10224 0.03509 0.00357 -3.12274 3.13581 0.00950 3.12508 0.01145 -0.00623 -3.11986 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00016 -0.00008 -0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00007 0.00010 0.00001 -0.00009 0.00003 -0.00002 -0.00008 0.00007 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00000 0.00003 0.00001 0.00002 0.00009 -0.00000 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00016 0.00010 0.00007 0.00014 -0.00014 0.00003 0.00006 -0.00005 -0.00005 0.00007 0.00014 -0.00003 -0.00007 0.00002 0.00002 0.00006 -0.00006 0.00002 -0.00006 -0.00006 -0.00000 0.00003 -0.00003 0.00016 -0.00011 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.00011 -0.00002 -0.00004 -0.00007 -0.00003 -0.00005 0.00001 0.00003 -0.00001 -0.00011 -0.00006 -0.00008 0.00022 0.00002 -0.00006 0.00010 0.00004 -0.00001 0.00005 -0.00014 -0.00003 0.00013 -0.00009 0.00008 0.00007 0.00002 -0.00001 -0.00004 -0.00012 0.00001 0.00007 -0.00008 -0.00002 0.00004 -0.00002 -0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00024 0.00033 -0.00106 -0.00091 -0.00084 -0.00029 0.00008 0.00001 -0.00014 0.00001 0.00012 0.00004 0.00006 0.00016 0.00008 0.00023 0.00031 0.00042 0.00018 0.00026 0.00038 -0.00000 0.00004 0.00001 0.00006 0.00063 0.00059 0.00041 0.00037 -0.00004 -0.00029 0.00012 -0.00013 0.00014 0.00016 -0.00007 -0.00005 -0.00001 -0.00003 0.00010 -0.00010 0.00008 0.00003 0.00000 0.00008 0.00003 0.00000 0.00011 0.00006 0.00003 0.00003 0.00012 0.00003 0.00012 0.00002 0.00011 0.00093 0.00097 0.00100 0.00093 0.00097 0.00100 0.00103 0.00107 0.00110 -0.00081 -0.00129 -0.00088 -0.00136 -0.00093 -0.00142 -0.00013 0.00019 0.00033 0.00065 -0.00022 -0.00025 -0.00016 -0.00040 -0.00043 -0.00034 -0.00027 -0.00030 -0.00021 0.00025 0.00018 0.00027 0.00034 0.00026 0.00036 0.00020 0.00012 0.00021 0.00014 -0.00004 -0.00020 -0.00037 0.00084 0.00078 0.00096 0.00091 0.00078 0.00073 -0.00014 0.00008 0.00016 0.00037 -0.00009 0.00010 0.00008 0.00027 -0.00009 -0.00024 -0.00004 -0.00018 -0.00004 0.00016 -0.00008 -0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00007 0.00010 0.00001 -0.00009 0.00003 -0.00002 -0.00008 0.00007 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00000 0.00003 0.00001 0.00002 0.00009 -0.00000 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00016 0.00010 0.00007 0.00014 -0.00014 0.00003 0.00006 -0.00005 -0.00005 0.00007 0.00014 -0.00003 -0.00007 0.00002 0.00002 0.00006 -0.00006 0.00002 -0.00006 -0.00006 -0.00000 0.00003 -0.00003 0.00016 -0.00011 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.00011 -0.00002 -0.00004 -0.00007 -0.00003 -0.00005 0.00001 0.00003 -0.00001 -0.00011 -0.00006 -0.00008 0.00022 0.00002 -0.00006 0.00010 0.00004 -0.00001 0.00005 -0.00014 -0.00003 0.00013 -0.00009 0.00008 0.00007 0.00002 -0.00001 -0.00004 -0.00012 0.00001 0.00007 -0.00008 -0.00002 0.00004 -0.00002 -0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00024 0.00033 -0.00106 -0.00091 -0.00084 -0.00029 0.00008 0.00001 -0.00014 0.00001 0.00012 0.00004 0.00006 0.00016 0.00008 0.00023 0.00031 0.00042 0.00018 0.00026 0.00038 -0.00000 0.00004 0.00001 0.00006 0.00063 0.00059 0.00041 0.00037 -0.00004 -0.00029 0.00012 -0.00013 0.00014 0.00016 -0.00007 -0.00005 -0.00001 -0.00003 0.00010 -0.00010 0.00008 0.00003 0.00000 0.00008 0.00003 0.00000 0.00011 0.00006 0.00003 0.00003 0.00012 0.00003 0.00012 0.00002 0.00011 0.00093 0.00097 0.00100 0.00093 0.00097 0.00100 0.00103 0.00107 0.00110 -0.00081 -0.00129 -0.00088 -0.00136 -0.00093 -0.00142 -0.00013 0.00019 0.00033 0.00065 -0.00022 -0.00025 -0.00016 -0.00040 -0.00043 -0.00034 -0.00027 -0.00030 -0.00021 0.00025 0.00018 0.00027 0.00034 0.00026 0.00036 0.00020 0.00012 0.00021 0.00014 -0.00004 -0.00020 -0.00037 0.00084 0.00078 0.00096 0.00091 0.00078 0.00073 -0.00014 0.00008 0.00016 0.00037 -0.00009 0.00010 0.00008 0.00027 -0.00009 -0.00024 -0.00004 -0.00018 2.53138 2.75323 2.59327 2.57667 2.28162 2.29624 2.78523 2.80176 2.58029 2.70979 2.62495 2.61168 2.46770 2.61612 2.91715 2.89377 2.05426 2.89411 2.06662 2.06172 2.82470 2.05605 2.05914 2.06396 2.06512 2.06689 2.57276 2.86648 2.06403 2.06388 2.91098 2.07215 2.06831 2.70963 2.03580 2.84368 2.07348 2.06633 2.57838 2.03318 2.03599 2.56837 2.03814 2.03519 2.03787 2.51705 2.06110 2.05039 2.05273 2.04035 1.87200 2.08800 2.16227 2.01362 2.15948 2.25217 1.85629 1.84615 1.97019 1.92672 1.88132 1.92167 1.87785 1.88298 1.96253 1.87384 1.91706 1.92365 1.91964 1.86406 2.00432 1.87607 1.85934 1.91807 1.91682 1.88491 2.17230 1.93378 2.17690 2.16802 2.08614 2.02880 1.92119 1.95172 1.94508 1.87998 1.88532 1.87792 2.03118 1.91422 2.33765 1.87508 1.88720 1.89157 1.95779 1.95843 1.89147 1.99151 1.87210 1.90148 1.91420 1.91655 1.86327 1.85954 2.18221 2.24143 1.97336 1.88042 1.92105 1.90294 1.91963 1.86265 1.84326 2.11259 2.32728 1.94925 2.13959 2.19405 1.85516 2.22367 2.20431 1.92383 2.02498 2.33429 1.92928 2.11855 2.23535 2.18429 2.01837 2.08049 2.11291 2.12568 2.04428 -0.01494 3.10627 -3.10925 1.05740 -0.98945 3.12362 -0.00294 -0.00048 3.12867 -0.82773 1.33135 -2.89917 2.09409 -2.03001 0.02265 1.49726 -0.64287 -2.65978 -1.44268 2.70038 0.68347 -2.73825 0.42595 0.19205 -2.92693 0.59652 -2.56656 -2.33209 0.78802 -3.00077 0.13088 -0.03113 3.10052 2.98231 -0.13484 0.02497 -3.09218 -0.00783 3.10840 -0.01293 3.13239 -2.99952 -0.88080 1.13981 1.12180 -3.04267 -1.02206 -0.92606 1.19266 -3.06991 2.35838 -0.80366 -1.73792 1.38323 0.30674 -2.85529 3.08952 -1.10465 0.99808 0.99949 3.08852 -1.09195 -1.05127 1.03775 3.14048 -1.97966 1.14228 0.13770 -3.02355 2.20889 -0.95235 0.00500 -3.13785 -3.11790 0.02244 -1.11706 3.04225 1.03149 0.95457 -1.16930 3.10313 3.08875 0.96487 -1.04588 -1.09336 3.08579 1.06108 1.00713 -1.09690 -3.12162 3.04947 0.94544 -1.07928 -0.00515 -3.13743 3.13775 0.00548 2.26745 -0.88415 -1.92458 1.20701 0.11222 -3.03938 0.02779 -3.11784 -3.10208 0.03547 0.00348 -3.12264 3.13588 0.00977 3.12498 0.01121 -0.00627 -3.12005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.003365 0.000987 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.649477e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.2050879658 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 -0.0571252913 0.000000 5.895738 0.000000 2.254466 4.541278 0.000000 5.491797 4.538929 5.013054 0.000000 3.504573 3.474696 2.908378 2.281894 0.000000 4.054265 5.675549 4.518250 2.291266 2.377425 0.000000 4.219080 7.695800 5.441392 4.412959 4.279764 2.224663 0.000000 2.365600 3.890605 2.430897 3.606643 1.473889 2.871300 4.242348 0.000000 3.272958 3.221142 3.179558 4.490760 2.515000 4.143041 5.587036 1.543732 0.000000 4.487575 2.437365 3.130280 2.713912 1.482622 3.709089 5.674088 2.555797 3.014263 0.000000 1.339569 4.669270 1.207403 4.635462 2.467852 3.727062 4.553428 1.531281 2.520380 3.217924 0.000000 4.301898 4.410251 4.067664 1.215108 1.365466 1.433904 3.611385 2.506161 3.599855 2.407769 3.529033 0.000000 3.243540 4.519486 3.846468 5.839351 3.866740 5.050457 6.027483 2.556139 1.531505 4.508898 3.057922 4.847323 0.000000 5.554810 1.372342 4.332364 3.184638 2.508932 4.544655 6.666485 3.359781 3.182981 1.494795 4.326289 3.193997 4.677781 0.000000 1.456863 6.933465 2.699122 6.705518 4.741948 5.282525 5.101757 3.730767 4.529142 5.538134 2.383887 5.553426 4.334976 6.699166 0.000000 2.397437 8.201950 4.178286 7.686144 5.858321 5.935717 5.236908 4.739118 5.474771 6.838174 3.648955 6.496193 4.958777 7.941871 1.516897 0.000000 6.585985 2.234940 5.597346 3.151839 3.325044 4.842102 7.052421 4.263351 4.040850 2.629052 5.447414 3.533895 5.465288 1.361425 7.829935 8.981406 0.000000 2.977381 8.828043 4.923769 7.483485 6.012349 5.475661 4.254721 5.070333 6.060369 7.186817 4.233538 6.331428 5.690188 8.344748 2.565698 1.540435 9.249022 0.000000 5.184436 6.647042 5.883493 2.879650 3.619401 1.389060 2.259150 4.057339 5.136030 4.877468 5.021184 2.489387 5.913794 5.473591 6.411554 6.847957 5.468834 6.172956 0.000000 3.371976 6.497909 4.248483 3.502317 3.042329 1.382092 1.305836 3.105960 4.552186 4.412947 3.422768 2.542276 5.192669 5.489505 4.387823 4.877480 6.007658 4.240956 2.218315 0.000000 7.462932 2.233363 6.444164 4.566683 4.502354 6.123011 8.297512 5.169898 4.537075 3.726259 6.333013 4.874248 5.786396 2.240819 8.686664 9.830271 1.433858 10.235119 6.700694 7.265491 0.000000 7.058218 1.363533 5.868650 5.187582 4.522869 6.499998 8.593045 4.944411 4.086133 3.596437 5.896103 5.245884 5.241851 2.202878 8.164165 9.362723 2.235299 9.960466 7.281274 7.470540 1.359102 0.000000 5.224596 7.772139 6.311739 4.112488 4.539890 2.193392 1.384402 4.701915 5.882292 5.901607 5.386562 3.573009 6.414249 6.654651 6.283314 6.450461 6.770048 5.514111 1.364376 2.145835 7.993218 8.489056 0.000000 3.703828 9.326584 5.177030 7.585650 6.334724 5.684599 4.318394 5.681295 6.884215 7.421853 4.723630 6.533104 6.777370 8.731051 3.103668 2.540345 9.656475 1.504796 6.407408 4.336258 10.761794 10.533253 5.683722 0.000000 4.163636 9.311192 5.405283 6.967829 6.084948 5.099845 3.573105 5.715835 7.089782 7.197201 4.952485 6.034189 7.225625 8.543803 3.896352 3.666019 9.366555 2.519214 5.715119 3.728673 10.580065 10.498563 4.925590 1.331954 0.000000 2.376597 4.779688 3.246947 3.736892 2.081570 2.395299 3.463562 1.087054 2.139935 3.430646 2.132899 2.569224 2.711381 4.147052 3.828926 4.526695 4.823212 4.598772 3.383924 2.528594 5.759543 5.696821 3.870292 5.321002 5.315497 0.000000 4.185052 3.012767 4.117978 4.170997 2.664317 4.099819 5.757934 2.141637 1.093599 3.114601 3.447689 3.470740 2.167771 2.863111 5.522670 6.394357 3.383158 6.830174 4.886231 4.797212 3.798420 3.578320 5.792324 7.655836 7.744413 2.489692 0.000000 3.731230 2.518366 2.978606 4.831059 2.813994 4.854772 6.404698 2.171720 1.090998 2.766953 2.745086 4.071426 2.162865 2.838637 4.784963 5.910505 3.902849 6.665709 5.949795 5.268132 4.249869 3.524098 6.758535 7.391712 7.627975 3.045859 1.753905 0.000000 4.176040 2.488336 2.415429 3.734506 2.086044 4.398942 6.138107 2.652338 2.980368 1.088004 2.837498 3.263202 4.335948 2.127263 5.032500 6.433814 3.448775 6.984833 5.673323 4.839290 4.298623 3.824520 6.564447 7.219839 7.146591 3.688628 3.395508 2.445906 0.000000 5.112736 3.191580 3.664347 2.456010 2.074796 3.831803 5.774055 3.385676 4.067266 1.089632 3.884317 2.503482 5.546682 2.127446 6.061219 7.378641 2.955287 7.603093 4.948597 4.541263 4.181636 4.236485 5.976262 7.635494 7.250261 4.147032 4.131847 3.843409 1.761787 0.000000 4.294785 4.571306 4.695281 6.538101 4.665464 5.964440 7.039578 3.498578 2.164860 5.099102 4.049750 5.652536 1.092187 4.980918 5.287008 5.871643 5.667619 6.681088 6.752855 6.221736 5.715954 5.069774 7.325962 7.816548 8.305517 3.706698 2.486689 2.501240 4.910631 6.177846 0.000000 2.755465 5.027419 3.430113 6.399981 4.253291 5.477895 6.220515 2.855220 2.187199 4.852998 2.766756 5.334556 1.092809 5.247040 3.562766 4.195002 6.203562 5.152461 6.457694 5.373238 6.573126 5.901758 6.820019 6.241457 6.845974 3.100585 3.086063 2.521938 4.463934 5.846104 1.764521 0.000000 3.297495 5.309249 4.433850 5.896847 4.133909 4.781228 5.498853 2.801727 2.183271 5.051883 3.432264 4.864294 1.093744 5.265792 4.464412 4.805792 5.897899 5.308447 5.452918 4.862965 6.309391 5.958310 5.815453 6.499243 6.921827 2.508546 2.542018 3.079760 5.042213 6.029207 1.768734 1.764449 0.000000 2.075087 7.156802 2.676835 6.579041 4.787878 5.253867 5.019129 4.073146 5.092237 5.501764 2.657538 5.502340 5.165585 6.809739 1.092236 2.178247 7.957904 2.811136 6.427095 4.277189 8.921680 8.449256 6.275976 2.776568 3.378309 4.243914 6.052058 5.267872 4.995014 5.838742 6.146435 4.469487 5.331599 0.000000 2.078178 6.749736 2.637689 7.217695 5.096784 6.031251 6.097154 4.039293 4.530510 5.662104 2.633477 6.097363 4.241929 6.727449 1.092170 2.178445 7.939674 3.519444 7.222449 5.286065 8.660656 7.979907 7.219136 4.078805 4.930368 4.345607 5.598846 4.579231 4.984931 6.261622 5.054852 3.307957 4.587292 1.771378 0.000000 3.334310 8.982126 4.781974 8.628637 6.776046 6.936489 6.170366 5.696781 6.385451 7.650014 4.471617 7.457720 5.835788 8.790845 2.119018 1.096517 9.891836 2.170886 7.872113 5.834331 10.720773 10.177660 7.434012 2.774890 4.045265 5.574274 7.354012 6.710549 7.145801 8.151584 6.682933 4.966841 5.764661 2.524603 2.449027 0.000000 2.618474 8.161378 4.547898 7.958902 6.056439 6.198552 5.605730 4.768393 5.237133 7.058974 3.880312 6.746080 4.440860 8.004417 2.139369 1.094499 8.998658 2.171062 7.038208 5.275664 9.732024 9.232512 6.686802 3.474258 4.560804 4.488358 6.123877 5.736325 6.672558 7.727455 5.254475 3.669752 4.203899 3.066963 2.503031 1.758591 0.000000 6.872609 3.269616 6.048422 2.543149 3.448935 4.461905 6.675471 4.562173 4.612465 3.023184 5.808310 3.226246 6.031838 2.167379 8.155932 9.244370 1.077297 9.336239 4.891088 5.735789 2.266440 3.284784 6.238022 9.666077 9.240907 4.949248 3.911916 4.661441 4.013995 3.085111 6.337514 6.797328 6.307879 8.217240 8.397875 10.190622 9.314222 0.000000 3.918473 9.755751 5.951186 8.407770 6.983023 6.308463 4.889027 5.975410 6.855363 8.199015 5.222868 7.256278 6.306143 9.300500 3.481408 2.146312 10.164010 1.097231 6.853571 5.085474 11.113033 10.844073 6.065254 2.131931 3.156049 5.411800 7.589155 7.513045 8.012606 8.648316 7.230429 5.767982 5.811897 3.817835 4.310935 2.491774 2.436188 10.240976 0.000000 2.668426 8.266511 4.749123 6.662991 5.318447 4.558525 3.326393 4.403917 5.440860 6.608943 3.862801 5.513668 5.150610 7.696277 2.830334 2.173574 8.495544 1.093445 5.165792 3.374404 9.501550 9.333046 4.512460 2.141253 2.648770 3.769543 6.094177 6.168129 6.550615 7.044527 6.169822 4.805010 4.650244 3.149631 3.842365 3.075992 2.519000 8.519805 1.757907 0.000000 6.026438 6.589692 6.547065 2.756869 3.973364 2.151341 3.319818 4.574864 5.444552 5.050348 5.725645 2.756632 6.312522 5.381363 7.320890 7.814024 5.110716 7.202897 1.075912 3.239529 6.287145 7.041389 2.243744 7.476890 6.784405 3.992997 4.986581 6.224945 5.969969 5.091305 7.034682 6.988033 5.878743 7.367075 8.066131 8.855109 7.941958 4.398589 7.870641 6.180595 0.000000 2.634294 6.334953 3.402265 3.917730 2.948409 2.162148 2.123290 2.858609 4.377877 4.194616 2.700837 2.876246 4.987698 5.446011 3.481296 4.139414 6.185666 3.681673 3.249072 1.077383 7.415772 7.442063 3.195425 3.671794 3.197785 2.544834 4.850216 4.953872 4.390834 4.341802 6.057820 4.967741 4.815887 3.251963 4.374987 5.029383 4.673080 6.062919 4.657462 3.009349 4.222393 0.000000 8.429981 3.273051 7.504346 5.240065 5.446598 6.852058 9.020870 6.110738 5.435698 4.752763 7.342734 5.665937 6.591601 3.287491 9.690454 10.787147 2.257910 11.148574 7.263655 8.066486 1.078536 2.178484 8.582936 11.704983 11.492793 6.605383 4.593293 5.221099 5.370190 5.135443 6.429718 7.445046 7.040182 9.948614 9.681373 11.701706 10.647593 2.758711 11.995962 10.370861 6.716852 8.307759 0.000000 7.634508 2.075487 6.417627 6.248813 5.423665 7.464117 9.502300 5.668114 4.620253 4.489773 6.506573 6.245236 5.567452 3.197232 8.662537 9.851382 3.304676 10.571127 8.265086 8.373845 2.243018 1.076972 9.441212 11.207810 11.269039 6.443689 4.194975 3.946056 4.530247 5.166303 5.208692 6.170402 6.363096 9.009828 8.358475 10.616076 9.653975 4.339558 11.427093 9.996064 8.044398 8.288828 2.743711 0.000000 6.131098 8.754504 7.353021 5.019947 5.593618 3.249079 2.152751 5.713202 6.820946 6.947607 6.399149 4.591099 7.247776 7.633374 7.133702 7.132028 7.649705 6.056976 2.199804 3.167779 8.837540 9.402193 1.078391 6.221379 5.430510 4.821725 6.675710 7.740412 7.632782 7.008190 8.122489 7.673946 6.549888 7.146118 8.102005 8.091277 7.329827 7.055181 6.454781 5.066353 2.768883 4.177931 9.351770 10.352063 0.000000 4.336409 9.946956 5.589144 8.454943 7.116504 6.663917 5.379228 6.451881 7.595173 8.085163 5.322651 7.414384 7.441372 9.430540 3.402255 2.804930 10.434017 2.207808 7.449378 5.332842 11.514059 11.198096 6.752095 1.090683 2.093184 6.205801 8.442365 7.999124 7.767174 8.278184 8.446812 6.784690 7.252576 2.968423 4.195907 2.598290 3.800415 10.498193 2.601023 3.091631 8.515830 4.577420 12.489807 11.824595 7.288622 0.000000 5.033252 9.914501 5.969219 7.416224 6.700934 5.727468 4.256806 6.498721 7.922543 7.701992 5.684333 6.591407 8.162605 9.106430 4.655431 4.534747 9.932981 3.503116 6.328311 4.407941 11.194436 11.130994 5.548859 2.107762 1.085014 6.186113 8.577176 8.385934 7.640241 7.618861 9.246473 7.765341 7.919880 3.948499 5.619487 4.747584 5.502079 9.767576 4.071218 3.729845 7.371631 3.869822 12.116020 11.922601 6.013651 2.424083 0.000000 4.055677 8.898556 5.384594 6.214498 5.538007 4.231402 2.519909 5.250292 6.661569 6.761433 4.767163 5.307937 6.874572 8.037568 4.173150 4.023600 8.741709 2.787556 4.707835 2.865127 9.981290 10.014769 3.852844 2.116236 1.086255 4.718694 7.192591 7.299525 6.864186 6.815072 7.958340 6.654001 6.481144 3.793427 5.254104 4.633685 4.763432 8.534050 3.432181 2.466408 5.776809 2.591595 10.843336 10.835910 4.346153 3.074487 1.852603 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3462943 0.1463312 0.1161638 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= 1.93D-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= 708 707 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26082409586 -1165.26082410 1 1.160504427513e+03 -7.309053406521e+03 2.687140192237e+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. 14900 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= 770000000 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 75.69% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 2.27D+02 4.73D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 6.27D+01 1.69D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.50D-01 8.84D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.45D-03 4.06D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 8.77D-06 2.05D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.35D-08 6.78D-06. 41 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.52D-11 2.38D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.59D-14 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.900 3.681 247.696 -2.908 -0.003 187.416 370.435 -8.431 378.601 -0.700 11.901 300.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59424.500S Mon Jan 17 07:07:16 2022 -1.86281397e-01 -1.15665359e+00 1.05723331e+00 2.84900016e+02 3.68134199e+00 2.47696161e+02 -2.90849664e+00 -2.91652602e-03 1.87415563e+02 -3.9262 -2.7424 -0.0003 -0.0001 0.0007 2.8099 14.5375 29.1645 35.9166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-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/CONF476/opt-b #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 CONF476 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 2296.2050879658 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 -0.0571252913 0.000000 5.895738 0.000000 2.254466 4.541278 0.000000 5.491797 4.538929 5.013054 0.000000 3.504573 3.474696 2.908378 2.281894 0.000000 4.054265 5.675549 4.518250 2.291266 2.377425 0.000000 4.219080 7.695800 5.441392 4.412959 4.279764 2.224663 0.000000 2.365600 3.890605 2.430897 3.606643 1.473889 2.871300 4.242348 0.000000 3.272958 3.221142 3.179558 4.490760 2.515000 4.143041 5.587036 1.543732 0.000000 4.487575 2.437365 3.130280 2.713912 1.482622 3.709089 5.674088 2.555797 3.014263 0.000000 1.339569 4.669270 1.207403 4.635462 2.467852 3.727062 4.553428 1.531281 2.520380 3.217924 0.000000 4.301898 4.410251 4.067664 1.215108 1.365466 1.433904 3.611385 2.506161 3.599855 2.407769 3.529033 0.000000 3.243540 4.519486 3.846468 5.839351 3.866740 5.050457 6.027483 2.556139 1.531505 4.508898 3.057922 4.847323 0.000000 5.554810 1.372342 4.332364 3.184638 2.508932 4.544655 6.666485 3.359781 3.182981 1.494795 4.326289 3.193997 4.677781 0.000000 1.456863 6.933465 2.699122 6.705518 4.741948 5.282525 5.101757 3.730767 4.529142 5.538134 2.383887 5.553426 4.334976 6.699166 0.000000 2.397437 8.201950 4.178286 7.686144 5.858321 5.935717 5.236908 4.739118 5.474771 6.838174 3.648955 6.496193 4.958777 7.941871 1.516897 0.000000 6.585985 2.234940 5.597346 3.151839 3.325044 4.842102 7.052421 4.263351 4.040850 2.629052 5.447414 3.533895 5.465288 1.361425 7.829935 8.981406 0.000000 2.977381 8.828043 4.923769 7.483485 6.012349 5.475661 4.254721 5.070333 6.060369 7.186817 4.233538 6.331428 5.690188 8.344748 2.565698 1.540435 9.249022 0.000000 5.184436 6.647042 5.883493 2.879650 3.619401 1.389060 2.259150 4.057339 5.136030 4.877468 5.021184 2.489387 5.913794 5.473591 6.411554 6.847957 5.468834 6.172956 0.000000 3.371976 6.497909 4.248483 3.502317 3.042329 1.382092 1.305836 3.105960 4.552186 4.412947 3.422768 2.542276 5.192669 5.489505 4.387823 4.877480 6.007658 4.240956 2.218315 0.000000 7.462932 2.233363 6.444164 4.566683 4.502354 6.123011 8.297512 5.169898 4.537075 3.726259 6.333013 4.874248 5.786396 2.240819 8.686664 9.830271 1.433858 10.235119 6.700694 7.265491 0.000000 7.058218 1.363533 5.868650 5.187582 4.522869 6.499998 8.593045 4.944411 4.086133 3.596437 5.896103 5.245884 5.241851 2.202878 8.164165 9.362723 2.235299 9.960466 7.281274 7.470540 1.359102 0.000000 5.224596 7.772139 6.311739 4.112488 4.539890 2.193392 1.384402 4.701915 5.882292 5.901607 5.386562 3.573009 6.414249 6.654651 6.283314 6.450461 6.770048 5.514111 1.364376 2.145835 7.993218 8.489056 0.000000 3.703828 9.326584 5.177030 7.585650 6.334724 5.684599 4.318394 5.681295 6.884215 7.421853 4.723630 6.533104 6.777370 8.731051 3.103668 2.540345 9.656475 1.504796 6.407408 4.336258 10.761794 10.533253 5.683722 0.000000 4.163636 9.311192 5.405283 6.967829 6.084948 5.099845 3.573105 5.715835 7.089782 7.197201 4.952485 6.034189 7.225625 8.543803 3.896352 3.666019 9.366555 2.519214 5.715119 3.728673 10.580065 10.498563 4.925590 1.331954 0.000000 2.376597 4.779688 3.246947 3.736892 2.081570 2.395299 3.463562 1.087054 2.139935 3.430646 2.132899 2.569224 2.711381 4.147052 3.828926 4.526695 4.823212 4.598772 3.383924 2.528594 5.759543 5.696821 3.870292 5.321002 5.315497 0.000000 4.185052 3.012767 4.117978 4.170997 2.664317 4.099819 5.757934 2.141637 1.093599 3.114601 3.447689 3.470740 2.167771 2.863111 5.522670 6.394357 3.383158 6.830174 4.886231 4.797212 3.798420 3.578320 5.792324 7.655836 7.744413 2.489692 0.000000 3.731230 2.518366 2.978606 4.831059 2.813994 4.854772 6.404698 2.171720 1.090998 2.766953 2.745086 4.071426 2.162865 2.838637 4.784963 5.910505 3.902849 6.665709 5.949795 5.268132 4.249869 3.524098 6.758535 7.391712 7.627975 3.045859 1.753905 0.000000 4.176040 2.488336 2.415429 3.734506 2.086044 4.398942 6.138107 2.652338 2.980368 1.088004 2.837498 3.263202 4.335948 2.127263 5.032500 6.433814 3.448775 6.984833 5.673323 4.839290 4.298623 3.824520 6.564447 7.219839 7.146591 3.688628 3.395508 2.445906 0.000000 5.112736 3.191580 3.664347 2.456010 2.074796 3.831803 5.774055 3.385676 4.067266 1.089632 3.884317 2.503482 5.546682 2.127446 6.061219 7.378641 2.955287 7.603093 4.948597 4.541263 4.181636 4.236485 5.976262 7.635494 7.250261 4.147032 4.131847 3.843409 1.761787 0.000000 4.294785 4.571306 4.695281 6.538101 4.665464 5.964440 7.039578 3.498578 2.164860 5.099102 4.049750 5.652536 1.092187 4.980918 5.287008 5.871643 5.667619 6.681088 6.752855 6.221736 5.715954 5.069774 7.325962 7.816548 8.305517 3.706698 2.486689 2.501240 4.910631 6.177846 0.000000 2.755465 5.027419 3.430113 6.399981 4.253291 5.477895 6.220515 2.855220 2.187199 4.852998 2.766756 5.334556 1.092809 5.247040 3.562766 4.195002 6.203562 5.152461 6.457694 5.373238 6.573126 5.901758 6.820019 6.241457 6.845974 3.100585 3.086063 2.521938 4.463934 5.846104 1.764521 0.000000 3.297495 5.309249 4.433850 5.896847 4.133909 4.781228 5.498853 2.801727 2.183271 5.051883 3.432264 4.864294 1.093744 5.265792 4.464412 4.805792 5.897899 5.308447 5.452918 4.862965 6.309391 5.958310 5.815453 6.499243 6.921827 2.508546 2.542018 3.079760 5.042213 6.029207 1.768734 1.764449 0.000000 2.075087 7.156802 2.676835 6.579041 4.787878 5.253867 5.019129 4.073146 5.092237 5.501764 2.657538 5.502340 5.165585 6.809739 1.092236 2.178247 7.957904 2.811136 6.427095 4.277189 8.921680 8.449256 6.275976 2.776568 3.378309 4.243914 6.052058 5.267872 4.995014 5.838742 6.146435 4.469487 5.331599 0.000000 2.078178 6.749736 2.637689 7.217695 5.096784 6.031251 6.097154 4.039293 4.530510 5.662104 2.633477 6.097363 4.241929 6.727449 1.092170 2.178445 7.939674 3.519444 7.222449 5.286065 8.660656 7.979907 7.219136 4.078805 4.930368 4.345607 5.598846 4.579231 4.984931 6.261622 5.054852 3.307957 4.587292 1.771378 0.000000 3.334310 8.982126 4.781974 8.628637 6.776046 6.936489 6.170366 5.696781 6.385451 7.650014 4.471617 7.457720 5.835788 8.790845 2.119018 1.096517 9.891836 2.170886 7.872113 5.834331 10.720773 10.177660 7.434012 2.774890 4.045265 5.574274 7.354012 6.710549 7.145801 8.151584 6.682933 4.966841 5.764661 2.524603 2.449027 0.000000 2.618474 8.161378 4.547898 7.958902 6.056439 6.198552 5.605730 4.768393 5.237133 7.058974 3.880312 6.746080 4.440860 8.004417 2.139369 1.094499 8.998658 2.171062 7.038208 5.275664 9.732024 9.232512 6.686802 3.474258 4.560804 4.488358 6.123877 5.736325 6.672558 7.727455 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6.094177 6.168129 6.550615 7.044527 6.169822 4.805010 4.650244 3.149631 3.842365 3.075992 2.519000 8.519805 1.757907 0.000000 6.026438 6.589692 6.547065 2.756869 3.973364 2.151341 3.319818 4.574864 5.444552 5.050348 5.725645 2.756632 6.312522 5.381363 7.320890 7.814024 5.110716 7.202897 1.075912 3.239529 6.287145 7.041389 2.243744 7.476890 6.784405 3.992997 4.986581 6.224945 5.969969 5.091305 7.034682 6.988033 5.878743 7.367075 8.066131 8.855109 7.941958 4.398589 7.870641 6.180595 0.000000 2.634294 6.334953 3.402265 3.917730 2.948409 2.162148 2.123290 2.858609 4.377877 4.194616 2.700837 2.876246 4.987698 5.446011 3.481296 4.139414 6.185666 3.681673 3.249072 1.077383 7.415772 7.442063 3.195425 3.671794 3.197785 2.544834 4.850216 4.953872 4.390834 4.341802 6.057820 4.967741 4.815887 3.251963 4.374987 5.029383 4.673080 6.062919 4.657462 3.009349 4.222393 0.000000 8.429981 3.273051 7.504346 5.240065 5.446598 6.852058 9.020870 6.110738 5.435698 4.752763 7.342734 5.665937 6.591601 3.287491 9.690454 10.787147 2.257910 11.148574 7.263655 8.066486 1.078536 2.178484 8.582936 11.704983 11.492793 6.605383 4.593293 5.221099 5.370190 5.135443 6.429718 7.445046 7.040182 9.948614 9.681373 11.701706 10.647593 2.758711 11.995962 10.370861 6.716852 8.307759 0.000000 7.634508 2.075487 6.417627 6.248813 5.423665 7.464117 9.502300 5.668114 4.620253 4.489773 6.506573 6.245236 5.567452 3.197232 8.662537 9.851382 3.304676 10.571127 8.265086 8.373845 2.243018 1.076972 9.441212 11.207810 11.269039 6.443689 4.194975 3.946056 4.530247 5.166303 5.208692 6.170402 6.363096 9.009828 8.358475 10.616076 9.653975 4.339558 11.427093 9.996064 8.044398 8.288828 2.743711 0.000000 6.131098 8.754504 7.353021 5.019947 5.593618 3.249079 2.152751 5.713202 6.820946 6.947607 6.399149 4.591099 7.247776 7.633374 7.133702 7.132028 7.649705 6.056976 2.199804 3.167779 8.837540 9.402193 1.078391 6.221379 5.430510 4.821725 6.675710 7.740412 7.632782 7.008190 8.122489 7.673946 6.549888 7.146118 8.102005 8.091277 7.329827 7.055181 6.454781 5.066353 2.768883 4.177931 9.351770 10.352063 0.000000 4.336409 9.946956 5.589144 8.454943 7.116504 6.663917 5.379228 6.451881 7.595173 8.085163 5.322651 7.414384 7.441372 9.430540 3.402255 2.804930 10.434017 2.207808 7.449378 5.332842 11.514059 11.198096 6.752095 1.090683 2.093184 6.205801 8.442365 7.999124 7.767174 8.278184 8.446812 6.784690 7.252576 2.968423 4.195907 2.598290 3.800415 10.498193 2.601023 3.091631 8.515830 4.577420 12.489807 11.824595 7.288622 0.000000 5.033252 9.914501 5.969219 7.416224 6.700934 5.727468 4.256806 6.498721 7.922543 7.701992 5.684333 6.591407 8.162605 9.106430 4.655431 4.534747 9.932981 3.503116 6.328311 4.407941 11.194436 11.130994 5.548859 2.107762 1.085014 6.186113 8.577176 8.385934 7.640241 7.618861 9.246473 7.765341 7.919880 3.948499 5.619487 4.747584 5.502079 9.767576 4.071218 3.729845 7.371631 3.869822 12.116020 11.922601 6.013651 2.424083 0.000000 4.055677 8.898556 5.384594 6.214498 5.538007 4.231402 2.519909 5.250292 6.661569 6.761433 4.767163 5.307937 6.874572 8.037568 4.173150 4.023600 8.741709 2.787556 4.707835 2.865127 9.981290 10.014769 3.852844 2.116236 1.086255 4.718694 7.192591 7.299525 6.864186 6.815072 7.958340 6.654001 6.481144 3.793427 5.254104 4.633685 4.763432 8.534050 3.432181 2.466408 5.776809 2.591595 10.843336 10.835910 4.346153 3.074487 1.852603 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3462943 0.1463312 0.1161638 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= 1.93D-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= 708 707 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26082409602 -1165.26082410 1 1.160504427699e+03 -7.309053406681e+03 2.687140192211e+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. PT353.200S Mon Jan 17 07:08:01 2022 GINC-ESTREMERA PAULAPLA 17-Jan-2022 0 Wavefunction pefurazoate CONF476 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2608241 RMSD=2.286e-09 Dipole=-0.6350186,-0.2091162,1.4294451 Quadrupole=-3.9972209,6.1412129,-2.143992,-4.9944625,-1.8259145,-0.425453 PG=C01 [X(C18H23N3O4)] 0 0.7789233482 -1.87939626 1.2241776745 0 -4.2539557614 0.7445359281 -0.3710777445 0 -0.8965493548 -2.3097524674 -0.2215748157 0 -0.3795768219 2.2807179253 -2.168633024 0 -0.8047799676 0.5499094226 -0.7436616834 0 1.3424621308 1.5661965574 -0.836739723 0 3.4383764171 0.9752959788 -0.3816494763 0 -0.5653957297 -0.0407194438 0.585323181 0 -1.7393818887 0.1836232419 1.5623258047 0 -2.0994737824 0.3165796319 -1.4273967167 0 -0.26529677 -1.536913815 0.4581778675 0 -0.0120398526 1.5101999658 -1.3039329126 0 -1.4035123796 -0.2554165948 2.9905912531 0 -3.1873818785 1.2716925412 -1.0550714681 0 1.1517730592 -3.2876625191 1.2390164306 0 2.3147705316 -3.4397949193 2.2009249751 0 -3.3696534767 2.6097645403 -1.227749647 0 3.5907886384 -2.6929784204 1.7685089349 0 2.075414774 2.7418226373 -0.7358799945 0 2.2353407365 0.5318538002 -0.629182638 0 -4.6212868416 2.9346799865 -0.6082406298 0 -5.1134927204 1.7701810365 -0.109408816 0 3.3490657961 2.3557691356 -0.4353837654 0 4.1569450982 -3.1971398629 0.4686240996 0 4.4962299641 -2.432538943 -0.5678957063 0 0.3118763943 0.4409623362 1.0096614895 0 -1.9818525958 1.2498054383 1.5417773979 0 -2.6234451891 -0.3478378402 1.206997098 0 -2.4085509333 -0.7022962068 -1.203528502 0 -1.9013148471 0.381104791 -2.49691454 0 -2.2383467496 -0.0306422593 3.6579741675 0 -1.209696782 -1.3292335874 3.0504580672 0 -0.5179097617 0.2621356375 3.3702288615 0 1.418036106 -3.5795901689 0.2207525119 0 0.2817134236 -3.8710646395 1.5480028203 0 2.5263547729 -4.5121341972 2.2885079632 0 2.002778577 -3.0975299409 3.1926128512 0 -2.6835018759 3.2667344652 -1.7358397222 0 4.3394453513 -2.8245190222 2.5597901123 0 3.3920154061 -1.6200338922 1.6984951531 0 1.6124848109 3.6996901351 -0.8964164733 0 1.9482084756 -0.5044962078 -0.6946576737 0 -5.0924213489 3.9032155354 -0.5515742248 0 -6.0152194987 1.5081244613 0.4179274105 0 4.2091687427 2.9814913895 -0.2575614864 0 4.2977365345 -4.2766611509 0.4022768646 0 4.9139710243 -2.8662518603 -1.4704697578 0 4.3925466605 -1.3516079565 -0.5398194787 Gaussian 16 17-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/CONF476/opt-b #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 CONF476 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 2296.2050879658 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 -0.0571252913 0.000000 5.895738 0.000000 2.254466 4.541278 0.000000 5.491797 4.538929 5.013054 0.000000 3.504573 3.474696 2.908378 2.281894 0.000000 4.054265 5.675549 4.518250 2.291266 2.377425 0.000000 4.219080 7.695800 5.441392 4.412959 4.279764 2.224663 0.000000 2.365600 3.890605 2.430897 3.606643 1.473889 2.871300 4.242348 0.000000 3.272958 3.221142 3.179558 4.490760 2.515000 4.143041 5.587036 1.543732 0.000000 4.487575 2.437365 3.130280 2.713912 1.482622 3.709089 5.674088 2.555797 3.014263 0.000000 1.339569 4.669270 1.207403 4.635462 2.467852 3.727062 4.553428 1.531281 2.520380 3.217924 0.000000 4.301898 4.410251 4.067664 1.215108 1.365466 1.433904 3.611385 2.506161 3.599855 2.407769 3.529033 0.000000 3.243540 4.519486 3.846468 5.839351 3.866740 5.050457 6.027483 2.556139 1.531505 4.508898 3.057922 4.847323 0.000000 5.554810 1.372342 4.332364 3.184638 2.508932 4.544655 6.666485 3.359781 3.182981 1.494795 4.326289 3.193997 4.677781 0.000000 1.456863 6.933465 2.699122 6.705518 4.741948 5.282525 5.101757 3.730767 4.529142 5.538134 2.383887 5.553426 4.334976 6.699166 0.000000 2.397437 8.201950 4.178286 7.686144 5.858321 5.935717 5.236908 4.739118 5.474771 6.838174 3.648955 6.496193 4.958777 7.941871 1.516897 0.000000 6.585985 2.234940 5.597346 3.151839 3.325044 4.842102 7.052421 4.263351 4.040850 2.629052 5.447414 3.533895 5.465288 1.361425 7.829935 8.981406 0.000000 2.977381 8.828043 4.923769 7.483485 6.012349 5.475661 4.254721 5.070333 6.060369 7.186817 4.233538 6.331428 5.690188 8.344748 2.565698 1.540435 9.249022 0.000000 5.184436 6.647042 5.883493 2.879650 3.619401 1.389060 2.259150 4.057339 5.136030 4.877468 5.021184 2.489387 5.913794 5.473591 6.411554 6.847957 5.468834 6.172956 0.000000 3.371976 6.497909 4.248483 3.502317 3.042329 1.382092 1.305836 3.105960 4.552186 4.412947 3.422768 2.542276 5.192669 5.489505 4.387823 4.877480 6.007658 4.240956 2.218315 0.000000 7.462932 2.233363 6.444164 4.566683 4.502354 6.123011 8.297512 5.169898 4.537075 3.726259 6.333013 4.874248 5.786396 2.240819 8.686664 9.830271 1.433858 10.235119 6.700694 7.265491 0.000000 7.058218 1.363533 5.868650 5.187582 4.522869 6.499998 8.593045 4.944411 4.086133 3.596437 5.896103 5.245884 5.241851 2.202878 8.164165 9.362723 2.235299 9.960466 7.281274 7.470540 1.359102 0.000000 5.224596 7.772139 6.311739 4.112488 4.539890 2.193392 1.384402 4.701915 5.882292 5.901607 5.386562 3.573009 6.414249 6.654651 6.283314 6.450461 6.770048 5.514111 1.364376 2.145835 7.993218 8.489056 0.000000 3.703828 9.326584 5.177030 7.585650 6.334724 5.684599 4.318394 5.681295 6.884215 7.421853 4.723630 6.533104 6.777370 8.731051 3.103668 2.540345 9.656475 1.504796 6.407408 4.336258 10.761794 10.533253 5.683722 0.000000 4.163636 9.311192 5.405283 6.967829 6.084948 5.099845 3.573105 5.715835 7.089782 7.197201 4.952485 6.034189 7.225625 8.543803 3.896352 3.666019 9.366555 2.519214 5.715119 3.728673 10.580065 10.498563 4.925590 1.331954 0.000000 2.376597 4.779688 3.246947 3.736892 2.081570 2.395299 3.463562 1.087054 2.139935 3.430646 2.132899 2.569224 2.711381 4.147052 3.828926 4.526695 4.823212 4.598772 3.383924 2.528594 5.759543 5.696821 3.870292 5.321002 5.315497 0.000000 4.185052 3.012767 4.117978 4.170997 2.664317 4.099819 5.757934 2.141637 1.093599 3.114601 3.447689 3.470740 2.167771 2.863111 5.522670 6.394357 3.383158 6.830174 4.886231 4.797212 3.798420 3.578320 5.792324 7.655836 7.744413 2.489692 0.000000 3.731230 2.518366 2.978606 4.831059 2.813994 4.854772 6.404698 2.171720 1.090998 2.766953 2.745086 4.071426 2.162865 2.838637 4.784963 5.910505 3.902849 6.665709 5.949795 5.268132 4.249869 3.524098 6.758535 7.391712 7.627975 3.045859 1.753905 0.000000 4.176040 2.488336 2.415429 3.734506 2.086044 4.398942 6.138107 2.652338 2.980368 1.088004 2.837498 3.263202 4.335948 2.127263 5.032500 6.433814 3.448775 6.984833 5.673323 4.839290 4.298623 3.824520 6.564447 7.219839 7.146591 3.688628 3.395508 2.445906 0.000000 5.112736 3.191580 3.664347 2.456010 2.074796 3.831803 5.774055 3.385676 4.067266 1.089632 3.884317 2.503482 5.546682 2.127446 6.061219 7.378641 2.955287 7.603093 4.948597 4.541263 4.181636 4.236485 5.976262 7.635494 7.250261 4.147032 4.131847 3.843409 1.761787 0.000000 4.294785 4.571306 4.695281 6.538101 4.665464 5.964440 7.039578 3.498578 2.164860 5.099102 4.049750 5.652536 1.092187 4.980918 5.287008 5.871643 5.667619 6.681088 6.752855 6.221736 5.715954 5.069774 7.325962 7.816548 8.305517 3.706698 2.486689 2.501240 4.910631 6.177846 0.000000 2.755465 5.027419 3.430113 6.399981 4.253291 5.477895 6.220515 2.855220 2.187199 4.852998 2.766756 5.334556 1.092809 5.247040 3.562766 4.195002 6.203562 5.152461 6.457694 5.373238 6.573126 5.901758 6.820019 6.241457 6.845974 3.100585 3.086063 2.521938 4.463934 5.846104 1.764521 0.000000 3.297495 5.309249 4.433850 5.896847 4.133909 4.781228 5.498853 2.801727 2.183271 5.051883 3.432264 4.864294 1.093744 5.265792 4.464412 4.805792 5.897899 5.308447 5.452918 4.862965 6.309391 5.958310 5.815453 6.499243 6.921827 2.508546 2.542018 3.079760 5.042213 6.029207 1.768734 1.764449 0.000000 2.075087 7.156802 2.676835 6.579041 4.787878 5.253867 5.019129 4.073146 5.092237 5.501764 2.657538 5.502340 5.165585 6.809739 1.092236 2.178247 7.957904 2.811136 6.427095 4.277189 8.921680 8.449256 6.275976 2.776568 3.378309 4.243914 6.052058 5.267872 4.995014 5.838742 6.146435 4.469487 5.331599 0.000000 2.078178 6.749736 2.637689 7.217695 5.096784 6.031251 6.097154 4.039293 4.530510 5.662104 2.633477 6.097363 4.241929 6.727449 1.092170 2.178445 7.939674 3.519444 7.222449 5.286065 8.660656 7.979907 7.219136 4.078805 4.930368 4.345607 5.598846 4.579231 4.984931 6.261622 5.054852 3.307957 4.587292 1.771378 0.000000 3.334310 8.982126 4.781974 8.628637 6.776046 6.936489 6.170366 5.696781 6.385451 7.650014 4.471617 7.457720 5.835788 8.790845 2.119018 1.096517 9.891836 2.170886 7.872113 5.834331 10.720773 10.177660 7.434012 2.774890 4.045265 5.574274 7.354012 6.710549 7.145801 8.151584 6.682933 4.966841 5.764661 2.524603 2.449027 0.000000 2.618474 8.161378 4.547898 7.958902 6.056439 6.198552 5.605730 4.768393 5.237133 7.058974 3.880312 6.746080 4.440860 8.004417 2.139369 1.094499 8.998658 2.171062 7.038208 5.275664 9.732024 9.232512 6.686802 3.474258 4.560804 4.488358 6.123877 5.736325 6.672558 7.727455 5.254475 3.669752 4.203899 3.066963 2.503031 1.758591 0.000000 6.872609 3.269616 6.048422 2.543149 3.448935 4.461905 6.675471 4.562173 4.612465 3.023184 5.808310 3.226246 6.031838 2.167379 8.155932 9.244370 1.077297 9.336239 4.891088 5.735789 2.266440 3.284784 6.238022 9.666077 9.240907 4.949248 3.911916 4.661441 4.013995 3.085111 6.337514 6.797328 6.307879 8.217240 8.397875 10.190622 9.314222 0.000000 3.918473 9.755751 5.951186 8.407770 6.983023 6.308463 4.889027 5.975410 6.855363 8.199015 5.222868 7.256278 6.306143 9.300500 3.481408 2.146312 10.164010 1.097231 6.853571 5.085474 11.113033 10.844073 6.065254 2.131931 3.156049 5.411800 7.589155 7.513045 8.012606 8.648316 7.230429 5.767982 5.811897 3.817835 4.310935 2.491774 2.436188 10.240976 0.000000 2.668426 8.266511 4.749123 6.662991 5.318447 4.558525 3.326393 4.403917 5.440860 6.608943 3.862801 5.513668 5.150610 7.696277 2.830334 2.173574 8.495544 1.093445 5.165792 3.374404 9.501550 9.333046 4.512460 2.141253 2.648770 3.769543 6.094177 6.168129 6.550615 7.044527 6.169822 4.805010 4.650244 3.149631 3.842365 3.075992 2.519000 8.519805 1.757907 0.000000 6.026438 6.589692 6.547065 2.756869 3.973364 2.151341 3.319818 4.574864 5.444552 5.050348 5.725645 2.756632 6.312522 5.381363 7.320890 7.814024 5.110716 7.202897 1.075912 3.239529 6.287145 7.041389 2.243744 7.476890 6.784405 3.992997 4.986581 6.224945 5.969969 5.091305 7.034682 6.988033 5.878743 7.367075 8.066131 8.855109 7.941958 4.398589 7.870641 6.180595 0.000000 2.634294 6.334953 3.402265 3.917730 2.948409 2.162148 2.123290 2.858609 4.377877 4.194616 2.700837 2.876246 4.987698 5.446011 3.481296 4.139414 6.185666 3.681673 3.249072 1.077383 7.415772 7.442063 3.195425 3.671794 3.197785 2.544834 4.850216 4.953872 4.390834 4.341802 6.057820 4.967741 4.815887 3.251963 4.374987 5.029383 4.673080 6.062919 4.657462 3.009349 4.222393 0.000000 8.429981 3.273051 7.504346 5.240065 5.446598 6.852058 9.020870 6.110738 5.435698 4.752763 7.342734 5.665937 6.591601 3.287491 9.690454 10.787147 2.257910 11.148574 7.263655 8.066486 1.078536 2.178484 8.582936 11.704983 11.492793 6.605383 4.593293 5.221099 5.370190 5.135443 6.429718 7.445046 7.040182 9.948614 9.681373 11.701706 10.647593 2.758711 11.995962 10.370861 6.716852 8.307759 0.000000 7.634508 2.075487 6.417627 6.248813 5.423665 7.464117 9.502300 5.668114 4.620253 4.489773 6.506573 6.245236 5.567452 3.197232 8.662537 9.851382 3.304676 10.571127 8.265086 8.373845 2.243018 1.076972 9.441212 11.207810 11.269039 6.443689 4.194975 3.946056 4.530247 5.166303 5.208692 6.170402 6.363096 9.009828 8.358475 10.616076 9.653975 4.339558 11.427093 9.996064 8.044398 8.288828 2.743711 0.000000 6.131098 8.754504 7.353021 5.019947 5.593618 3.249079 2.152751 5.713202 6.820946 6.947607 6.399149 4.591099 7.247776 7.633374 7.133702 7.132028 7.649705 6.056976 2.199804 3.167779 8.837540 9.402193 1.078391 6.221379 5.430510 4.821725 6.675710 7.740412 7.632782 7.008190 8.122489 7.673946 6.549888 7.146118 8.102005 8.091277 7.329827 7.055181 6.454781 5.066353 2.768883 4.177931 9.351770 10.352063 0.000000 4.336409 9.946956 5.589144 8.454943 7.116504 6.663917 5.379228 6.451881 7.595173 8.085163 5.322651 7.414384 7.441372 9.430540 3.402255 2.804930 10.434017 2.207808 7.449378 5.332842 11.514059 11.198096 6.752095 1.090683 2.093184 6.205801 8.442365 7.999124 7.767174 8.278184 8.446812 6.784690 7.252576 2.968423 4.195907 2.598290 3.800415 10.498193 2.601023 3.091631 8.515830 4.577420 12.489807 11.824595 7.288622 0.000000 5.033252 9.914501 5.969219 7.416224 6.700934 5.727468 4.256806 6.498721 7.922543 7.701992 5.684333 6.591407 8.162605 9.106430 4.655431 4.534747 9.932981 3.503116 6.328311 4.407941 11.194436 11.130994 5.548859 2.107762 1.085014 6.186113 8.577176 8.385934 7.640241 7.618861 9.246473 7.765341 7.919880 3.948499 5.619487 4.747584 5.502079 9.767576 4.071218 3.729845 7.371631 3.869822 12.116020 11.922601 6.013651 2.424083 0.000000 4.055677 8.898556 5.384594 6.214498 5.538007 4.231402 2.519909 5.250292 6.661569 6.761433 4.767163 5.307937 6.874572 8.037568 4.173150 4.023600 8.741709 2.787556 4.707835 2.865127 9.981290 10.014769 3.852844 2.116236 1.086255 4.718694 7.192591 7.299525 6.864186 6.815072 7.958340 6.654001 6.481144 3.793427 5.254104 4.633685 4.763432 8.534050 3.432181 2.466408 5.776809 2.591595 10.843336 10.835910 4.346153 3.074487 1.852603 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3462943 0.1463312 0.1161638 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= 1.93D-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= 708 707 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26082409602 -1165.26082410 1 1.160504427699e+03 -7.309053406681e+03 2.687140192211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9371 251.13 0.0085 0.000 92 93 0.70101 -1165.07938785 2 Singlet-A 5.1600 240.28 0.0091 0.000 89 94 -0.11138 92 94 0.68891 3 Singlet-A 5.2841 234.64 0.0461 0.000 89 93 0.10894 91 93 0.67458 4 Singlet-A 5.4682 226.74 0.0017 0.000 85 94 0.23058 89 94 0.43227 91 94 0.45360 92 94 0.10715 5 Singlet-A 5.4758 226.42 0.0054 0.000 84 93 -0.13598 88 93 0.51911 89 93 -0.37600 91 93 0.12795 91 94 0.13933 6 Singlet-A 5.5028 225.31 0.0028 0.000 85 94 -0.21629 88 93 -0.10564 89 94 -0.37218 91 94 0.51959 7 Singlet-A 5.6714 218.61 0.0038 0.000 92 95 -0.17284 92 96 -0.41345 92 97 0.44989 92 98 0.20890 92 99 -0.11535 92 100 -0.15339 8 Singlet-A 5.7133 217.01 0.0009 0.000 90 93 0.70172 9 Singlet-A 5.7874 214.23 0.3140 0.000 88 93 0.16951 89 93 0.18607 92 95 0.61163 92 96 -0.15028 10 Singlet-A 5.8611 211.54 0.0024 0.000 90 94 0.69750 PT27737.300S Mon Jan 17 08:05:56 2022 GINC-ESTREMERA PAULAPLA 17-Jan-2022 0 Electronic spectrum pefurazoate CONF476 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2608241 RMSD=1.333e-09 PG=C01 [X(C18H23N3O4)] 0 0.7789233482 -1.87939626 1.2241776745 0 -4.2539557614 0.7445359281 -0.3710777445 0 -0.8965493548 -2.3097524674 -0.2215748157 0 -0.3795768219 2.2807179253 -2.168633024 0 -0.8047799676 0.5499094226 -0.7436616834 0 1.3424621308 1.5661965574 -0.836739723 0 3.4383764171 0.9752959788 -0.3816494763 0 -0.5653957297 -0.0407194438 0.585323181 0 -1.7393818887 0.1836232419 1.5623258047 0 -2.0994737824 0.3165796319 -1.4273967167 0 -0.26529677 -1.536913815 0.4581778675 0 -0.0120398526 1.5101999658 -1.3039329126 0 -1.4035123796 -0.2554165948 2.9905912531 0 -3.1873818785 1.2716925412 -1.0550714681 0 1.1517730592 -3.2876625191 1.2390164306 0 2.3147705316 -3.4397949193 2.2009249751 0 -3.3696534767 2.6097645403 -1.227749647 0 3.5907886384 -2.6929784204 1.7685089349 0 2.075414774 2.7418226373 -0.7358799945 0 2.2353407365 0.5318538002 -0.629182638 0 -4.6212868416 2.9346799865 -0.6082406298 0 -5.1134927204 1.7701810365 -0.109408816 0 3.3490657961 2.3557691356 -0.4353837654 0 4.1569450982 -3.1971398629 0.4686240996 0 4.4962299641 -2.432538943 -0.5678957063 0 0.3118763943 0.4409623362 1.0096614895 0 -1.9818525958 1.2498054383 1.5417773979 0 -2.6234451891 -0.3478378402 1.206997098 0 -2.4085509333 -0.7022962068 -1.203528502 0 -1.9013148471 0.381104791 -2.49691454 0 -2.2383467496 -0.0306422593 3.6579741675 0 -1.209696782 -1.3292335874 3.0504580672 0 -0.5179097617 0.2621356375 3.3702288615 0 1.418036106 -3.5795901689 0.2207525119 0 0.2817134236 -3.8710646395 1.5480028203 0 2.5263547729 -4.5121341972 2.2885079632 0 2.002778577 -3.0975299409 3.1926128512 0 -2.6835018759 3.2667344652 -1.7358397222 0 4.3394453513 -2.8245190222 2.5597901123 0 3.3920154061 -1.6200338922 1.6984951531 0 1.6124848109 3.6996901351 -0.8964164733 0 1.9482084756 -0.5044962078 -0.6946576737 0 -5.0924213489 3.9032155354 -0.5515742248 0 -6.0152194987 1.5081244613 0.4179274105 0 4.2091687427 2.9814913895 -0.2575614864 0 4.2977365345 -4.2766611509 0.4022768646 0 4.9139710243 -2.8662518603 -1.4704697578 0 4.3925466605 -1.3516079565 -0.5398194787 Gaussian 16 17-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/CONF476/opt-b #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 CONF476 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 2296.2050879658 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 -0.0571252913 0.000000 5.895738 0.000000 2.254466 4.541278 0.000000 5.491797 4.538929 5.013054 0.000000 3.504573 3.474696 2.908378 2.281894 0.000000 4.054265 5.675549 4.518250 2.291266 2.377425 0.000000 4.219080 7.695800 5.441392 4.412959 4.279764 2.224663 0.000000 2.365600 3.890605 2.430897 3.606643 1.473889 2.871300 4.242348 0.000000 3.272958 3.221142 3.179558 4.490760 2.515000 4.143041 5.587036 1.543732 0.000000 4.487575 2.437365 3.130280 2.713912 1.482622 3.709089 5.674088 2.555797 3.014263 0.000000 1.339569 4.669270 1.207403 4.635462 2.467852 3.727062 4.553428 1.531281 2.520380 3.217924 0.000000 4.301898 4.410251 4.067664 1.215108 1.365466 1.433904 3.611385 2.506161 3.599855 2.407769 3.529033 0.000000 3.243540 4.519486 3.846468 5.839351 3.866740 5.050457 6.027483 2.556139 1.531505 4.508898 3.057922 4.847323 0.000000 5.554810 1.372342 4.332364 3.184638 2.508932 4.544655 6.666485 3.359781 3.182981 1.494795 4.326289 3.193997 4.677781 0.000000 1.456863 6.933465 2.699122 6.705518 4.741948 5.282525 5.101757 3.730767 4.529142 5.538134 2.383887 5.553426 4.334976 6.699166 0.000000 2.397437 8.201950 4.178286 7.686144 5.858321 5.935717 5.236908 4.739118 5.474771 6.838174 3.648955 6.496193 4.958777 7.941871 1.516897 0.000000 6.585985 2.234940 5.597346 3.151839 3.325044 4.842102 7.052421 4.263351 4.040850 2.629052 5.447414 3.533895 5.465288 1.361425 7.829935 8.981406 0.000000 2.977381 8.828043 4.923769 7.483485 6.012349 5.475661 4.254721 5.070333 6.060369 7.186817 4.233538 6.331428 5.690188 8.344748 2.565698 1.540435 9.249022 0.000000 5.184436 6.647042 5.883493 2.879650 3.619401 1.389060 2.259150 4.057339 5.136030 4.877468 5.021184 2.489387 5.913794 5.473591 6.411554 6.847957 5.468834 6.172956 0.000000 3.371976 6.497909 4.248483 3.502317 3.042329 1.382092 1.305836 3.105960 4.552186 4.412947 3.422768 2.542276 5.192669 5.489505 4.387823 4.877480 6.007658 4.240956 2.218315 0.000000 7.462932 2.233363 6.444164 4.566683 4.502354 6.123011 8.297512 5.169898 4.537075 3.726259 6.333013 4.874248 5.786396 2.240819 8.686664 9.830271 1.433858 10.235119 6.700694 7.265491 0.000000 7.058218 1.363533 5.868650 5.187582 4.522869 6.499998 8.593045 4.944411 4.086133 3.596437 5.896103 5.245884 5.241851 2.202878 8.164165 9.362723 2.235299 9.960466 7.281274 7.470540 1.359102 0.000000 5.224596 7.772139 6.311739 4.112488 4.539890 2.193392 1.384402 4.701915 5.882292 5.901607 5.386562 3.573009 6.414249 6.654651 6.283314 6.450461 6.770048 5.514111 1.364376 2.145835 7.993218 8.489056 0.000000 3.703828 9.326584 5.177030 7.585650 6.334724 5.684599 4.318394 5.681295 6.884215 7.421853 4.723630 6.533104 6.777370 8.731051 3.103668 2.540345 9.656475 1.504796 6.407408 4.336258 10.761794 10.533253 5.683722 0.000000 4.163636 9.311192 5.405283 6.967829 6.084948 5.099845 3.573105 5.715835 7.089782 7.197201 4.952485 6.034189 7.225625 8.543803 3.896352 3.666019 9.366555 2.519214 5.715119 3.728673 10.580065 10.498563 4.925590 1.331954 0.000000 2.376597 4.779688 3.246947 3.736892 2.081570 2.395299 3.463562 1.087054 2.139935 3.430646 2.132899 2.569224 2.711381 4.147052 3.828926 4.526695 4.823212 4.598772 3.383924 2.528594 5.759543 5.696821 3.870292 5.321002 5.315497 0.000000 4.185052 3.012767 4.117978 4.170997 2.664317 4.099819 5.757934 2.141637 1.093599 3.114601 3.447689 3.470740 2.167771 2.863111 5.522670 6.394357 3.383158 6.830174 4.886231 4.797212 3.798420 3.578320 5.792324 7.655836 7.744413 2.489692 0.000000 3.731230 2.518366 2.978606 4.831059 2.813994 4.854772 6.404698 2.171720 1.090998 2.766953 2.745086 4.071426 2.162865 2.838637 4.784963 5.910505 3.902849 6.665709 5.949795 5.268132 4.249869 3.524098 6.758535 7.391712 7.627975 3.045859 1.753905 0.000000 4.176040 2.488336 2.415429 3.734506 2.086044 4.398942 6.138107 2.652338 2.980368 1.088004 2.837498 3.263202 4.335948 2.127263 5.032500 6.433814 3.448775 6.984833 5.673323 4.839290 4.298623 3.824520 6.564447 7.219839 7.146591 3.688628 3.395508 2.445906 0.000000 5.112736 3.191580 3.664347 2.456010 2.074796 3.831803 5.774055 3.385676 4.067266 1.089632 3.884317 2.503482 5.546682 2.127446 6.061219 7.378641 2.955287 7.603093 4.948597 4.541263 4.181636 4.236485 5.976262 7.635494 7.250261 4.147032 4.131847 3.843409 1.761787 0.000000 4.294785 4.571306 4.695281 6.538101 4.665464 5.964440 7.039578 3.498578 2.164860 5.099102 4.049750 5.652536 1.092187 4.980918 5.287008 5.871643 5.667619 6.681088 6.752855 6.221736 5.715954 5.069774 7.325962 7.816548 8.305517 3.706698 2.486689 2.501240 4.910631 6.177846 0.000000 2.755465 5.027419 3.430113 6.399981 4.253291 5.477895 6.220515 2.855220 2.187199 4.852998 2.766756 5.334556 1.092809 5.247040 3.562766 4.195002 6.203562 5.152461 6.457694 5.373238 6.573126 5.901758 6.820019 6.241457 6.845974 3.100585 3.086063 2.521938 4.463934 5.846104 1.764521 0.000000 3.297495 5.309249 4.433850 5.896847 4.133909 4.781228 5.498853 2.801727 2.183271 5.051883 3.432264 4.864294 1.093744 5.265792 4.464412 4.805792 5.897899 5.308447 5.452918 4.862965 6.309391 5.958310 5.815453 6.499243 6.921827 2.508546 2.542018 3.079760 5.042213 6.029207 1.768734 1.764449 0.000000 2.075087 7.156802 2.676835 6.579041 4.787878 5.253867 5.019129 4.073146 5.092237 5.501764 2.657538 5.502340 5.165585 6.809739 1.092236 2.178247 7.957904 2.811136 6.427095 4.277189 8.921680 8.449256 6.275976 2.776568 3.378309 4.243914 6.052058 5.267872 4.995014 5.838742 6.146435 4.469487 5.331599 0.000000 2.078178 6.749736 2.637689 7.217695 5.096784 6.031251 6.097154 4.039293 4.530510 5.662104 2.633477 6.097363 4.241929 6.727449 1.092170 2.178445 7.939674 3.519444 7.222449 5.286065 8.660656 7.979907 7.219136 4.078805 4.930368 4.345607 5.598846 4.579231 4.984931 6.261622 5.054852 3.307957 4.587292 1.771378 0.000000 3.334310 8.982126 4.781974 8.628637 6.776046 6.936489 6.170366 5.696781 6.385451 7.650014 4.471617 7.457720 5.835788 8.790845 2.119018 1.096517 9.891836 2.170886 7.872113 5.834331 10.720773 10.177660 7.434012 2.774890 4.045265 5.574274 7.354012 6.710549 7.145801 8.151584 6.682933 4.966841 5.764661 2.524603 2.449027 0.000000 2.618474 8.161378 4.547898 7.958902 6.056439 6.198552 5.605730 4.768393 5.237133 7.058974 3.880312 6.746080 4.440860 8.004417 2.139369 1.094499 8.998658 2.171062 7.038208 5.275664 9.732024 9.232512 6.686802 3.474258 4.560804 4.488358 6.123877 5.736325 6.672558 7.727455 5.254475 3.669752 4.203899 3.066963 2.503031 1.758591 0.000000 6.872609 3.269616 6.048422 2.543149 3.448935 4.461905 6.675471 4.562173 4.612465 3.023184 5.808310 3.226246 6.031838 2.167379 8.155932 9.244370 1.077297 9.336239 4.891088 5.735789 2.266440 3.284784 6.238022 9.666077 9.240907 4.949248 3.911916 4.661441 4.013995 3.085111 6.337514 6.797328 6.307879 8.217240 8.397875 10.190622 9.314222 0.000000 3.918473 9.755751 5.951186 8.407770 6.983023 6.308463 4.889027 5.975410 6.855363 8.199015 5.222868 7.256278 6.306143 9.300500 3.481408 2.146312 10.164010 1.097231 6.853571 5.085474 11.113033 10.844073 6.065254 2.131931 3.156049 5.411800 7.589155 7.513045 8.012606 8.648316 7.230429 5.767982 5.811897 3.817835 4.310935 2.491774 2.436188 10.240976 0.000000 2.668426 8.266511 4.749123 6.662991 5.318447 4.558525 3.326393 4.403917 5.440860 6.608943 3.862801 5.513668 5.150610 7.696277 2.830334 2.173574 8.495544 1.093445 5.165792 3.374404 9.501550 9.333046 4.512460 2.141253 2.648770 3.769543 6.094177 6.168129 6.550615 7.044527 6.169822 4.805010 4.650244 3.149631 3.842365 3.075992 2.519000 8.519805 1.757907 0.000000 6.026438 6.589692 6.547065 2.756869 3.973364 2.151341 3.319818 4.574864 5.444552 5.050348 5.725645 2.756632 6.312522 5.381363 7.320890 7.814024 5.110716 7.202897 1.075912 3.239529 6.287145 7.041389 2.243744 7.476890 6.784405 3.992997 4.986581 6.224945 5.969969 5.091305 7.034682 6.988033 5.878743 7.367075 8.066131 8.855109 7.941958 4.398589 7.870641 6.180595 0.000000 2.634294 6.334953 3.402265 3.917730 2.948409 2.162148 2.123290 2.858609 4.377877 4.194616 2.700837 2.876246 4.987698 5.446011 3.481296 4.139414 6.185666 3.681673 3.249072 1.077383 7.415772 7.442063 3.195425 3.671794 3.197785 2.544834 4.850216 4.953872 4.390834 4.341802 6.057820 4.967741 4.815887 3.251963 4.374987 5.029383 4.673080 6.062919 4.657462 3.009349 4.222393 0.000000 8.429981 3.273051 7.504346 5.240065 5.446598 6.852058 9.020870 6.110738 5.435698 4.752763 7.342734 5.665937 6.591601 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8.091277 7.329827 7.055181 6.454781 5.066353 2.768883 4.177931 9.351770 10.352063 0.000000 4.336409 9.946956 5.589144 8.454943 7.116504 6.663917 5.379228 6.451881 7.595173 8.085163 5.322651 7.414384 7.441372 9.430540 3.402255 2.804930 10.434017 2.207808 7.449378 5.332842 11.514059 11.198096 6.752095 1.090683 2.093184 6.205801 8.442365 7.999124 7.767174 8.278184 8.446812 6.784690 7.252576 2.968423 4.195907 2.598290 3.800415 10.498193 2.601023 3.091631 8.515830 4.577420 12.489807 11.824595 7.288622 0.000000 5.033252 9.914501 5.969219 7.416224 6.700934 5.727468 4.256806 6.498721 7.922543 7.701992 5.684333 6.591407 8.162605 9.106430 4.655431 4.534747 9.932981 3.503116 6.328311 4.407941 11.194436 11.130994 5.548859 2.107762 1.085014 6.186113 8.577176 8.385934 7.640241 7.618861 9.246473 7.765341 7.919880 3.948499 5.619487 4.747584 5.502079 9.767576 4.071218 3.729845 7.371631 3.869822 12.116020 11.922601 6.013651 2.424083 0.000000 4.055677 8.898556 5.384594 6.214498 5.538007 4.231402 2.519909 5.250292 6.661569 6.761433 4.767163 5.307937 6.874572 8.037568 4.173150 4.023600 8.741709 2.787556 4.707835 2.865127 9.981290 10.014769 3.852844 2.116236 1.086255 4.718694 7.192591 7.299525 6.864186 6.815072 7.958340 6.654001 6.481144 3.793427 5.254104 4.633685 4.763432 8.534050 3.432181 2.466408 5.776809 2.591595 10.843336 10.835910 4.346153 3.074487 1.852603 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3462943 0.1463312 0.1161638 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= 1.80D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.51D-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= 1309 1308 1309 1309 1309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26707775122 -1165.34109654638 -0.074018795159 -1165.34102132542 0.000075220965 -1165.34139908525 -0.000377759828 -1165.34148486133 -0.000085776085 -1165.34149158866 -0.000006727333 -1165.34149208091 -0.000000492244 -1165.34149212809 -0.000000047184 -1165.34149213304 -0.000000004949 -1165.34149213391 -0.000000000868 -1165.34149213397 -0.000000000057 -1165.34149213 11 1.160142991753e+03 -7.309131333693e+03 2.687498887131e+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. PT19577S Mon Jan 17 08:46:49 2022 GINC-ESTREMERA PAULAPLA 17-Jan-2022 0 Single Point pefurazoate CONF476 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3414921 RMSD=4.049e-09 Dipole=-0.5997866,-0.226279,1.4191074 Quadrupole=-3.8440995,5.7557197,-1.9116202,-4.8197845,-1.6730274,-0.4430162 PG=C01 [X(C18H23N3O4)] 0 0.7789233482 -1.87939626 1.2241776745 0 -4.2539557614 0.7445359281 -0.3710777445 0 -0.8965493548 -2.3097524674 -0.2215748157 0 -0.3795768219 2.2807179253 -2.168633024 0 -0.8047799676 0.5499094226 -0.7436616834 0 1.3424621308 1.5661965574 -0.836739723 0 3.4383764171 0.9752959788 -0.3816494763 0 -0.5653957297 -0.0407194438 0.585323181 0 -1.7393818887 0.1836232419 1.5623258047 0 -2.0994737824 0.3165796319 -1.4273967167 0 -0.26529677 -1.536913815 0.4581778675 0 -0.0120398526 1.5101999658 -1.3039329126 0 -1.4035123796 -0.2554165948 2.9905912531 0 -3.1873818785 1.2716925412 -1.0550714681 0 1.1517730592 -3.2876625191 1.2390164306 0 2.3147705316 -3.4397949193 2.2009249751 0 -3.3696534767 2.6097645403 -1.227749647 0 3.5907886384 -2.6929784204 1.7685089349 0 2.075414774 2.7418226373 -0.7358799945 0 2.2353407365 0.5318538002 -0.629182638 0 -4.6212868416 2.9346799865 -0.6082406298 0 -5.1134927204 1.7701810365 -0.109408816 0 3.3490657961 2.3557691356 -0.4353837654 0 4.1569450982 -3.1971398629 0.4686240996 0 4.4962299641 -2.432538943 -0.5678957063 0 0.3118763943 0.4409623362 1.0096614895 0 -1.9818525958 1.2498054383 1.5417773979 0 -2.6234451891 -0.3478378402 1.206997098 0 -2.4085509333 -0.7022962068 -1.203528502 0 -1.9013148471 0.381104791 -2.49691454 0 -2.2383467496 -0.0306422593 3.6579741675 0 -1.209696782 -1.3292335874 3.0504580672 0 -0.5179097617 0.2621356375 3.3702288615 0 1.418036106 -3.5795901689 0.2207525119 0 0.2817134236 -3.8710646395 1.5480028203 0 2.5263547729 -4.5121341972 2.2885079632 0 2.002778577 -3.0975299409 3.1926128512 0 -2.6835018759 3.2667344652 -1.7358397222 0 4.3394453513 -2.8245190222 2.5597901123 0 3.3920154061 -1.6200338922 1.6984951531 0 1.6124848109 3.6996901351 -0.8964164733 0 1.9482084756 -0.5044962078 -0.6946576737 0 -5.0924213489 3.9032155354 -0.5515742248 0 -6.0152194987 1.5081244613 0.4179274105 0 4.2091687427 2.9814913895 -0.2575614864 0 4.2977365345 -4.2766611509 0.4022768646 0 4.9139710243 -2.8662518603 -1.4704697578 0 4.3925466605 -1.3516079565 -0.5398194787