Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF828 gas EM64L-G16RevC.01 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045833/Gau-36495.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045833/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF828/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 CONF828 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 1.3238 1.4309 1.3462 1.3406 1.1999 1.2052 1.4559 1.4614 1.3653 1.4113 1.3815 1.3687 1.2938 1.3699 1.5325 1.5319 1.0939 1.5221 1.0922 1.0902 1.4827 1.0888 1.0934 1.0917 1.0904 1.0894 1.3566 1.5128 1.0928 1.0929 1.5293 1.0929 1.0941 1.4259 1.0779 1.4951 1.096 1.0919 1.3578 1.0765 1.0785 1.3536 1.0772 1.0772 1.0782 1.3259 1.0869 1.0814 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.6626 107.746 116.8234 123.1308 116.0903 129.4421 123.6668 106.5646 105.6293 112.6315 110.3561 107.3779 115.4426 106.0802 104.1858 112.191 111.2123 107.8932 110.524 109.112 105.6401 112.4044 107.816 111.1962 110.3828 108.652 106.2115 124.2242 112.2503 123.3981 124.4184 119.7279 115.8497 111.3035 112.8543 110.5096 107.4155 107.281 107.217 117.6046 109.8046 132.5882 107.8864 109.6435 109.4454 110.9922 111.0929 107.7708 113.732 110.2006 107.1112 109.7618 109.5931 106.1327 106.2669 126.3948 127.3382 111.9801 108.7646 110.0813 109.4317 109.7877 106.6435 104.9711 122.4375 132.5113 111.8424 121.8035 126.3502 105.6121 127.705 126.68 110.5631 116.6175 132.8177 110.9693 121.5215 127.5043 124.9821 116.1331 118.8776 121.7478 121.7158 116.5364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -3.7297 -179.7396 -173.7018 65.3081 -52.7062 178.6165 -0.858 0.8587 -179.5671 -55.0283 75.5986 -171.4463 101.6797 -127.6933 -14.7383 -60.4556 177.661 61.6111 141.18 19.2966 -96.7533 -146.5091 34.2164 10.3555 -168.9191 -139.3839 39.927 33.1441 -147.5451 174.4125 -2.7061 0.896 -176.2226 -175.5459 5.1251 -1.5601 179.1108 1.5151 -179.1929 -0.9146 178.3373 -55.4154 68.951 -175.6326 176.5825 -59.0511 56.3654 61.7746 -173.859 -58.4425 -143.3043 40.6474 -14.1782 169.7735 101.7112 -74.3371 -55.6536 65.2086 -174.751 179.599 -59.5388 60.5016 63.8531 -175.2847 -55.2443 -73.2171 106.1113 47.1955 -133.476 163.2841 -17.3874 0.5312 -179.5894 -178.8362 1.0431 62.4384 -61.2937 -176.3216 -177.4171 58.8509 -56.177 -57.5235 178.7445 63.7165 175.3834 54.3175 -62.1874 -60.6466 178.2874 61.7825 55.5389 -65.527 177.968 -0.0088 -179.4148 -179.8866 0.7074 117.2337 -61.7805 -122.0868 58.8991 -5.3626 175.6233 -0.0175 -179.2136 176.683 -2.5131 -0.5213 179.9976 178.8926 -0.5884 -179.2634 0.7156 -0.2742 179.7048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2333.2828601920 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.50D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.92D-07 NBFU= 687 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00274 0.00413 0.00510 0.00527 0.00670 0.00839 0.01070 0.01287 0.01402 0.01738 0.01758 0.01832 0.01911 0.02076 0.02199 0.02262 0.02324 0.02414 0.02450 0.02530 0.02583 0.02613 0.02658 0.02773 0.02916 0.03065 0.03072 0.03609 0.03777 0.04111 0.04170 0.04329 0.04707 0.04894 0.04934 0.05282 0.05482 0.05509 0.05530 0.05565 0.05680 0.05770 0.06791 0.07125 0.07473 0.08417 0.08461 0.09364 0.10060 0.11359 0.12214 0.12269 0.12866 0.13533 0.13765 0.15287 0.15822 0.15998 0.15999 0.15999 0.16000 0.16001 0.16005 0.16011 0.16028 0.16065 0.16135 0.20370 0.21291 0.21702 0.21990 0.22006 0.22086 0.22279 0.22729 0.23298 0.23359 0.23577 0.24060 0.24646 0.24797 0.25087 0.25682 0.26356 0.27220 0.28225 0.29389 0.29655 0.30141 0.30803 0.31434 0.33000 0.33523 0.34200 0.34331 0.34460 0.34478 0.34483 0.34498 0.34565 0.34624 0.34668 0.34745 0.34799 0.34868 0.34913 0.34957 0.35145 0.35195 0.35590 0.35845 0.36180 0.36251 0.36281 0.36340 0.36347 0.36427 0.37393 0.38500 0.40212 0.42558 0.44207 0.46732 0.46934 0.48072 0.50038 0.51260 0.52376 0.54729 0.55013 0.58589 0.60642 0.64236 0.66475 0.71645 1.02180 1.04349 -1.90640263e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.53107 2.74681 2.58077 2.56772 2.27989 2.29484 2.77961 2.79291 2.59452 2.69560 2.63651 2.60985 2.46631 2.61692 2.90872 2.90828 2.06281 2.89209 2.06469 2.06271 2.80985 2.05711 2.06573 2.06799 2.06528 2.06423 2.57502 2.86646 2.06436 2.06455 2.90790 2.06840 2.07124 2.70928 2.03736 2.83756 2.07466 2.06602 2.57908 2.03541 2.03774 2.56975 2.03746 2.03496 2.03871 2.51528 2.05913 2.04885 2.05290 2.03249 1.87406 2.05152 2.15234 2.02336 2.26242 2.15620 1.85914 1.84272 1.96638 1.92685 1.86583 2.01065 1.86653 1.81420 1.95646 1.92383 1.87483 1.93556 1.92297 1.84601 1.96613 1.86298 1.93193 1.92633 1.90428 1.86959 2.16575 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2.06470 2.06271 2.80986 2.05711 2.06572 2.06799 2.06528 2.06423 2.57502 2.86646 2.06435 2.06455 2.90791 2.06840 2.07125 2.70930 2.03736 2.83757 2.07466 2.06602 2.57910 2.03541 2.03774 2.56975 2.03746 2.03496 2.03871 2.51529 2.05913 2.04886 2.05290 2.03247 1.87406 2.05148 2.15243 2.02339 2.26240 2.15620 1.85914 1.84273 1.96635 1.92684 1.86584 2.01065 1.86653 1.81423 1.95647 1.92385 1.87482 1.93557 1.92296 1.84600 1.96613 1.86299 1.93190 1.92636 1.90426 1.86960 2.16575 1.95858 2.15714 2.17152 2.08945 2.02214 1.93750 1.95522 1.93136 1.87558 1.88024 1.88093 2.03887 1.91446 2.32972 1.87293 1.89344 1.88646 1.95856 1.95815 1.89200 1.97241 1.91113 1.88020 1.91471 1.91829 1.86370 1.85960 2.20155 2.22197 1.96470 1.89176 1.90747 1.91042 1.92247 1.86406 1.83381 2.12059 2.32785 1.95122 2.11382 2.21814 1.84911 2.22649 2.20755 1.92747 2.02514 2.33057 1.93748 2.11736 2.22822 2.18376 2.02195 2.07739 2.12509 2.11983 2.03827 -0.05499 -3.13564 -3.01285 1.15057 -0.89752 3.11467 -0.01183 0.01172 -3.13371 -0.94318 1.33204 -2.98860 1.83060 -2.17735 -0.21481 -1.03857 3.12763 1.09878 2.44365 0.32666 -1.70219 -2.59705 0.55809 0.18215 -2.94589 -2.43301 0.69572 0.58106 -2.57340 3.04754 -0.05346 0.01674 -3.08426 -3.06678 0.07892 -0.02754 3.11816 0.02584 -3.12016 -0.01464 3.11150 -0.98950 1.17560 -3.10429 3.06179 -1.05629 0.94701 1.05550 -3.06258 -1.05928 -2.47227 0.72991 -0.22074 2.98144 1.81543 -1.26557 -1.01496 1.08192 -3.10181 3.10967 -1.07663 1.02282 1.07186 -3.11445 -1.01499 -1.28680 1.83521 0.79371 -2.36747 2.84358 -0.31760 0.00748 3.13764 -3.11555 0.01461 1.10164 -1.03840 -3.05899 -3.10317 1.03997 -0.98062 -0.96793 -3.10798 1.15463 3.10804 0.99232 -1.03309 -1.03709 3.13037 1.10496 1.00709 -1.10863 -3.13403 -0.00030 -3.13348 -3.13029 0.01972 2.07029 -1.05727 -2.10786 1.04776 -0.06333 3.09230 -0.00182 -3.12673 3.09215 -0.03276 -0.00705 3.13930 3.12625 -0.01059 -3.13349 0.00993 -0.00634 3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.001104 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.402831e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3394 1.4536 1.3657 1.3588 1.2065 1.2144 1.4709 1.4779 1.373 1.4264 1.3952 1.3811 1.3051 1.3848 1.5392 1.539 1.0916 1.5304 1.0926 1.0915 1.4869 1.0886 1.0931 1.0943 1.0929 1.0923 1.3626 1.5169 1.0924 1.0925 1.5388 1.0945 1.0961 1.4337 1.0781 1.5016 1.0979 1.0933 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.331 1.0896 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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110.1493 106.8025 105.0697 121.5011 133.3755 111.7964 121.112 127.0912 105.9459 127.5677 126.4845 110.4361 116.0337 133.5297 111.0096 121.3162 127.6673 125.1201 115.8492 119.026 121.7585 121.4573 116.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.1469 -179.6565 -172.6157 65.931 -51.4149 178.4551 -0.6773 0.6733 -179.5475 -54.0368 76.326 -171.2306 104.8746 -124.7626 -12.3192 -59.5032 179.2049 62.9605 140.028 18.7361 -97.5083 -148.7825 31.9837 10.4399 -168.7939 -139.42 39.8522 33.279 -147.4488 174.6112 -3.0571 0.9543 -176.714 -175.7133 4.5203 -1.5731 178.6605 1.478 -178.7728 -0.8398 178.2775 -56.6866 67.3633 -177.8558 175.4333 -60.5168 54.2642 60.4833 -175.4667 -60.6858 -141.6605 41.8097 -12.6547 170.8155 104.0086 -72.5213 -58.1594 61.9828 -177.7273 178.1667 -61.6912 58.5987 61.4071 -178.4508 -58.1609 -73.7329 105.1412 45.4693 -135.6565 162.9173 -18.2086 0.4257 179.7769 -178.5071 0.8441 63.1304 -59.4825 -175.2539 -177.7891 59.5979 -56.1734 -55.4483 -178.0613 66.1673 178.0861 56.8635 -59.1832 -59.4161 179.3612 63.3146 57.7083 -63.5144 -179.561 -0.0136 -179.5334 -179.3549 1.1253 118.6239 -60.5727 -120.7654 60.0379 -3.6225 177.1808 -0.1003 -179.1477 177.1642 -1.8831 -0.4073 179.8663 179.1193 -0.6071 -179.5368 0.5677 -0.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589062273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.120930 0.000000 2.231321 2.968574 0.000000 5.796025 4.422224 4.841312 0.000000 3.534919 3.067945 2.841724 2.275199 0.000000 5.001305 4.883428 3.880566 2.265219 2.352870 0.000000 6.600936 6.973503 5.525323 4.059368 4.522743 2.205643 0.000000 2.373750 3.742606 2.410396 3.546125 1.455926 2.871721 4.710346 0.000000 2.715265 4.662066 3.711329 4.240395 2.487058 3.976082 5.654189 1.532507 0.000000 3.979260 2.420903 3.512955 2.715789 1.461390 3.672785 5.869709 2.485070 2.984023 0.000000 1.323754 3.310901 1.199900 4.676142 2.453167 3.828745 5.551151 1.531884 2.590821 3.137670 0.000000 4.740710 3.978554 3.774851 1.205196 1.365266 1.411317 3.544604 2.481222 3.428856 2.398859 3.585807 0.000000 4.215844 5.611447 4.936351 3.883722 2.959434 3.919774 5.370572 2.535198 1.522056 3.467212 3.929350 3.368681 0.000000 3.546745 1.346241 3.079786 4.049959 2.446620 4.668894 6.848066 3.001988 3.575239 1.482743 2.900703 3.592017 4.499521 0.000000 1.430933 4.545986 2.678131 6.993875 4.734372 6.130671 7.639820 3.715582 4.130496 5.050885 2.357693 5.936269 5.639175 4.271587 0.000000 2.380266 5.707437 4.152080 8.124569 5.852449 7.361962 8.836982 4.728191 4.689986 6.028508 3.619851 7.105124 6.160049 5.243934 1.512757 0.000000 3.338854 2.211419 3.563546 5.293134 3.510063 5.795633 7.932926 3.608537 3.807358 2.600279 3.211977 4.781219 4.926697 1.356625 3.817009 4.478627 0.000000 2.939949 5.629010 4.818214 8.157981 5.950233 7.801779 9.491693 4.984470 4.620588 5.790670 4.131005 7.282833 6.015507 4.955236 2.547414 1.529296 3.910563 0.000000 4.738591 4.985789 3.329481 3.501649 2.992732 1.381538 2.247569 3.119512 4.457726 4.366171 3.564156 2.525442 4.759140 5.005998 5.645836 6.973180 6.038660 7.660423 0.000000 6.164970 6.208136 5.181486 2.838429 3.579989 1.368692 1.293785 4.007530 4.857830 4.826448 5.077201 2.450878 4.436299 5.955233 7.330142 8.500056 7.080847 8.962574 2.204572 0.000000 3.850814 2.214566 3.736223 6.245483 4.483812 6.591168 8.671706 4.576335 5.018907 3.697034 3.767829 5.699771 6.242676 2.226538 3.823494 4.527288 1.425940 4.097049 6.603619 7.936594 0.000000 4.260539 1.340641 3.371742 5.751942 4.218534 6.062568 8.094543 4.586265 5.387612 3.560094 3.779694 5.245464 6.525649 2.170230 4.277156 5.304912 2.214591 5.177360 5.990744 7.414869 1.353593 0.000000 5.819877 6.327914 4.541431 4.354206 4.238333 2.172898 1.369894 4.263909 5.443368 5.635851 4.755520 3.558852 5.537363 6.354646 6.689633 7.964055 7.377529 8.757885 1.357810 2.122610 7.945847 7.320674 0.000000 4.328241 7.056777 6.285152 9.523804 7.351611 9.185193 10.808402 6.340517 5.776313 7.151960 5.574457 8.672275 7.053176 6.347786 3.865881 2.507111 5.216816 1.495094 9.058461 10.293331 5.362320 6.528334 10.103410 0.000000 5.055791 7.876467 7.158183 9.905974 7.836970 9.661513 11.243713 6.802352 5.958412 7.616973 6.295972 9.114022 7.040012 6.998293 4.879773 3.549252 5.889141 2.503311 9.667135 10.676846 6.266646 7.479586 10.667696 1.325948 0.000000 2.906683 4.589271 2.758330 3.695058 2.065824 2.374825 3.848450 1.093881 2.115139 3.383344 2.089154 2.546247 2.738554 4.012136 4.174875 5.207521 4.677067 5.688103 2.454227 3.334746 5.559154 5.459322 3.397640 6.992921 7.428285 0.000000 2.772426 4.350178 3.960534 4.630853 2.837184 4.758442 6.604147 2.180098 1.092230 2.781571 2.861472 3.963123 2.162249 3.115066 4.053150 4.452078 3.058442 4.053431 5.263889 5.731592 4.358824 4.934969 6.358027 5.182605 5.345345 3.040680 0.000000 2.497882 5.405790 3.966775 5.207569 3.399479 4.592693 6.004052 2.136328 1.090243 4.000810 2.789026 4.304338 2.142877 4.387623 3.827565 4.168630 4.413081 4.249818 4.851761 5.392604 5.501508 5.970438 5.709007 5.278826 5.403289 2.398056 1.738867 0.000000 5.010808 2.643699 4.233377 2.287715 2.072365 3.794652 5.943375 3.385791 3.954425 1.088762 4.064159 2.431968 4.167601 2.123313 6.026152 7.061883 3.342215 6.815725 4.618387 4.835164 4.266105 3.894667 5.828353 8.173565 8.641706 4.131937 3.800796 5.003163 0.000000 4.213527 3.301046 4.279096 3.150486 2.118167 4.266544 6.386036 2.790431 2.685119 1.093394 3.643062 2.978961 2.949945 2.105002 5.375103 6.122822 2.767878 5.675426 5.097642 5.272335 4.090047 4.265813 6.295128 6.914273 7.201349 3.713941 2.269286 3.734003 1.745171 0.000000 4.596904 6.164439 5.115500 3.901914 3.244633 3.488503 4.564660 2.767112 2.171569 4.100638 4.200185 3.320087 1.091664 5.194745 6.011941 6.619382 5.751114 6.691161 4.299956 3.747638 6.990402 7.140299 4.852235 7.740044 7.752801 2.522345 3.075516 2.520061 4.710201 3.789013 0.000000 4.796012 5.323239 5.183295 3.149323 2.722801 3.781536 5.395803 2.863535 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2.071302 3.919008 6.381696 5.031680 6.618978 8.557614 5.446071 6.364933 4.478530 4.537664 5.908893 7.522896 3.189265 4.837288 5.860541 3.299906 5.778020 6.414966 7.964320 2.241854 1.076852 7.696842 7.096511 8.085791 6.221008 5.949506 6.888877 4.659637 5.281151 8.099823 7.330291 8.273967 5.307386 3.827416 6.811532 6.114439 4.331107 4.967063 5.812686 5.521384 8.536665 2.743969 0.000000 6.282385 7.054755 4.917236 5.444779 5.195376 3.246793 2.152820 5.053896 6.270950 6.606021 5.277672 4.621692 6.493262 7.190128 6.955685 8.260392 8.145567 9.202184 2.196821 3.165163 8.591007 7.941889 1.078837 10.530841 11.160821 4.151055 7.178037 6.404803 6.813645 7.294399 5.809860 6.668372 7.474203 6.425117 7.250806 8.174098 8.847194 8.649983 9.444164 8.829937 2.764807 4.184375 9.447166 8.174291 0.000000 4.997040 7.531163 6.804615 10.387160 8.154423 9.975632 11.605473 7.172989 6.742458 7.945994 6.241670 9.498121 8.079380 6.981625 4.269723 2.863977 5.808272 2.206537 9.713384 11.153710 5.677067 6.813334 10.771957 1.089643 2.089592 7.828159 6.170165 6.229173 8.940539 7.829573 8.723297 8.703030 8.045186 4.958943 4.491785 3.189867 2.661812 5.334679 2.550695 3.092486 8.958865 11.703302 5.071047 7.389471 11.105781 0.000000 6.073376 8.760287 8.180355 10.930467 8.843431 10.715709 12.322901 7.835597 6.942576 8.564804 7.333232 10.144992 7.966620 7.888801 5.860957 4.469069 6.716208 3.502993 10.698451 11.757773 7.013794 8.275212 11.711646 2.113358 1.084207 8.483647 6.313185 6.375508 9.577675 8.141037 8.667572 8.637977 7.605198 6.626954 6.267885 4.351359 4.689311 5.908010 4.126173 3.726926 10.127621 12.135537 6.546886 9.042860 12.160144 2.430597 0.000000 4.815234 7.464237 6.952681 9.213196 7.208043 9.104561 10.758415 6.242822 5.216637 6.932209 5.975246 8.474589 6.165643 6.439875 5.000242 3.888027 5.382592 2.778227 9.228163 10.109318 5.986641 7.209251 10.257750 2.112101 1.086345 6.926060 4.555128 4.732036 7.949977 6.425342 6.917981 6.811565 5.790157 5.871578 5.453685 3.747653 4.519771 4.478218 3.529689 2.454107 8.750348 10.417320 5.771506 8.102015 10.804725 3.069370 1.848561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621233 0.1357410 0.1250868 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 705 706 707 707 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 2315.8319102512 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 -0.0575256499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2316.2447857441 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 -0.0598659106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2297.9649549866 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 -0.0562836737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2309.6269961981 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 -0.0571390918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2319.2285745321 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 -0.0583642915 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2320.3615069083 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 -0.0585893864 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.1028286863 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 -0.0592987747 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.0587972256 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 -0.0586488201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2320.5803051480 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 -0.0586313018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.0933779877 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 -0.0586731417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2277898866 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 -0.0586827411 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2972149536 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 -0.0586885933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2819960031 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 -0.0586812642 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2680787052 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 -0.0586772520 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2671441472 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 -0.0586775308 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 8.11D-07 NBFU= 687 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= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.55312394376 -1164.74722466993 -0.194100726175 -1165.14093346473 -0.393708794796 -1165.22782473317 -0.086891268436 -1165.25502776387 -0.027203030707 -1165.25604666773 -0.001018903858 -1165.25619930432 -0.000152636585 -1165.25621292499 -0.000013620673 -1165.25621388792 -0.000000962927 -1165.25621406946 -0.000000181540 -1165.25621409010 -0.000000020641 -1165.25621409207 -0.000000001971 -1165.25621409261 -0.000000000546 -1165.25621409258 0.000000000033 -1165.25621409251 0.000000000069 -1165.25621409 15 1.161156979217e+03 -7.383076689291e+03 2.723439542017e+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. -2.90237996e+00 -2.26534029e-01 1.28126813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001950815 -0.002096175 0.013036027 0.002812349 0.011876871 -0.012256728 -0.001578119 -0.000711938 -0.012962670 -0.009196523 0.013914660 0.001438812 -0.000487617 0.000217005 -0.001324482 -0.002652581 -0.001794840 0.001336618 0.013048885 0.007393647 -0.003203289 0.006725978 -0.002240342 0.001614235 0.000035699 -0.002717942 0.004069959 -0.008113799 0.001965861 0.002605106 0.002212309 0.007244021 0.000959687 0.001292981 -0.004944645 0.000918775 0.000611946 0.003451081 0.002515960 0.002499489 0.005883848 0.011445227 -0.000422848 -0.010353733 -0.005485156 0.002035410 -0.002207812 -0.001087897 -0.000838517 -0.003569528 0.007942412 -0.002380086 0.001533832 0.000921962 -0.001562271 -0.010478829 -0.005765332 -0.003012020 0.012503225 0.009673965 -0.002328509 -0.006814500 0.003396461 -0.006479124 -0.010751245 -0.010138161 0.006975255 -0.007000921 -0.008317940 -0.001140319 -0.001469813 -0.001252860 0.000666260 -0.000135426 0.004553899 -0.001325423 -0.000614447 -0.000918983 -0.000561848 -0.000589374 -0.001099780 0.000283412 -0.001851974 -0.001035670 0.001031400 0.000198983 -0.001240417 0.000480950 -0.000042675 0.000337779 0.001642489 0.000612149 -0.001021044 -0.001315624 0.000842530 -0.001368326 0.000060853 -0.000399762 0.002197873 0.000596165 0.001996948 -0.000555542 -0.000437265 0.002537577 -0.000044567 0.001149015 0.001199397 0.000509270 -0.000300335 -0.001589745 -0.000628101 0.000483470 0.000144202 0.000141225 -0.001105374 -0.000007470 -0.001070875 0.000701982 0.001442312 -0.000336681 -0.001199883 -0.000487744 0.001293189 -0.001415517 -0.000520463 0.000261944 -0.000200039 -0.000717690 -0.000057149 0.000352232 0.000601098 -0.000173446 0.000430863 -0.000259561 -0.000572698 -0.000219375 -0.001567382 -0.001050766 -0.000021567 -0.001626781 0.001316232 0.000214375 0.002003511 0.000481940 0.013914660 0.004432697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25970601447 -1165.25970658695 -0.000000572486 -1165.25970658716 -0.000000000211 -1165.25970659501 -0.000000007844 -1165.25970659545 -0.000000000438 -1165.25970659564 -0.000000000188 -1165.25970659550 0.000000000137 -1165.25970659558 -0.000000000081 -1165.25970660 8 1.160503373820e+03 -7.358634789366e+03 2.711663242334e+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) PT75721.400S Wed Jan 19 07:20:56 2022 -2.98722934e+00 -2.99235593e-01 1.46376012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2597066 2.986E-9 4.062E-6 -1.1648146,-3.6149584,4.7797731,-4.6769457,4.2879231,9.9889849 C01 [X(C18H23N3O4)] -0.7191255 -2.5673417 1.3878479 -0.000004600 0.000000359 0.000004894 0.000004811 0.000005549 0.000007925 0.000004776 0.000001373 0.000010500 -0.000000841 -0.000000932 -0.000004086 0.000003926 0.000011161 -0.000000795 0.000005650 0.000007621 0.000002934 0.000000954 0.000000031 0.000002295 -0.000000194 -0.000007434 0.000004496 -0.000004111 0.000005432 -0.000008264 0.000004125 0.000000305 -0.000002880 -0.000008387 -0.000000899 -0.000015919 -0.000001043 -0.000005663 0.000006225 0.000001200 -0.000003753 -0.000002046 -0.000000407 -0.000004276 -0.000011356 0.000009890 -0.000002617 -0.000002273 -0.000000318 0.000006952 0.000000430 -0.000006776 0.000006663 0.000011144 0.000000196 0.000002124 -0.000000623 -0.000011806 -0.000001664 -0.000005344 -0.000002472 -0.000004292 -0.000003915 0.000004248 -0.000006514 -0.000002322 -0.000003052 -0.000002546 -0.000002686 0.000011025 -0.000000584 -0.000000336 -0.000001260 -0.000000165 -0.000001833 0.000001135 -0.000000929 0.000000732 0.000002193 0.000000542 0.000002871 -0.000000274 -0.000002416 0.000004336 0.000001485 -0.000002778 0.000001029 -0.000000650 0.000001549 0.000003199 0.000001210 -0.000001440 0.000000425 0.000001880 0.000000810 0.000001155 0.000002135 0.000001129 0.000001492 0.000000793 -0.000000196 0.000001914 -0.000003882 0.000000843 -0.000000095 -0.000005447 0.000000129 0.000001573 -0.000000637 -0.000003339 -0.000000169 -0.000001813 -0.000003275 -0.000001504 0.000002353 -0.000000805 -0.000000242 -0.000002365 -0.000000141 -0.000002943 -0.000002201 0.000000725 0.000000690 0.000002018 -0.000000441 -0.000000178 0.000003500 0.000000989 -0.000000516 -0.000002009 0.000000287 0.000000386 -0.000000407 0.000002850 -0.000000168 0.000000070 0.000000248 -0.000001047 -0.000003025 -0.000000595 0.000000074 -0.000000452 -0.000000375 0.000000220 -0.000001145 0.000000396 0.000000602 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 CONF828 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 CONF828 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/CONF828/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 1.3394 1.4536 1.3657 1.3588 1.2065 1.2144 1.4709 1.4779 1.373 1.4264 1.3952 1.3811 1.3051 1.3848 1.5392 1.539 1.0916 1.5304 1.0926 1.0915 1.4869 1.0886 1.0931 1.0943 1.0929 1.0923 1.3626 1.5169 1.0924 1.0925 1.5388 1.0945 1.0961 1.4337 1.0781 1.5016 1.0979 1.0933 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.331 1.0896 1.0842 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 116.4529 107.3758 117.5434 123.3201 115.9298 129.6269 123.5409 106.521 105.5803 112.6651 110.4004 106.9041 115.2017 106.9442 103.9461 112.097 110.2273 107.4198 110.8997 110.1782 105.7688 112.651 106.7412 110.6912 110.3704 109.1072 107.1196 124.0884 112.2196 123.5942 124.4186 119.7173 115.8598 111.0103 112.0258 110.659 107.463 107.7301 107.7694 116.8185 109.6897 133.4842 107.3101 108.4854 108.0869 112.2177 112.1951 108.403 113.0098 109.4977 107.7292 109.7043 109.9111 106.7828 106.5479 126.1403 127.3082 112.5701 108.39 109.2889 109.459 110.1493 106.8025 105.0697 121.5011 133.3755 111.7964 121.112 127.0912 105.9459 127.5677 126.4845 110.4361 116.0337 133.5297 111.0096 121.3162 127.6673 125.1201 115.8492 119.026 121.7585 121.4573 116.7841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -3.1469 -179.6565 -172.6157 65.931 -51.4149 178.4551 -0.6773 0.6733 -179.5475 -54.0368 76.326 -171.2306 104.8746 -124.7626 -12.3192 -59.5032 179.2049 62.9605 140.028 18.7361 -97.5083 -148.7825 31.9837 10.4399 -168.7939 -139.42 39.8522 33.279 -147.4488 174.6112 -3.0571 0.9543 -176.714 -175.7133 4.5203 -1.5731 178.6605 1.478 -178.7728 -0.8398 178.2775 -56.6866 67.3633 -177.8558 175.4333 -60.5168 54.2642 60.4833 -175.4667 -60.6858 -141.6605 41.8097 -12.6547 170.8155 104.0086 -72.5213 -58.1594 61.9828 -177.7273 178.1667 -61.6912 58.5987 61.4071 -178.4508 -58.1609 -73.7329 105.1412 45.4693 -135.6565 162.9173 -18.2086 0.4257 179.7769 -178.5071 0.8441 63.1304 -59.4825 -175.2539 -177.7891 59.5979 -56.1734 -55.4483 -178.0613 66.1673 178.0861 56.8635 -59.1832 -59.4161 179.3612 63.3146 57.7083 -63.5144 -179.561 -0.0136 -179.5334 -179.3549 1.1253 118.6239 -60.5727 -120.7654 60.0379 -3.6225 177.1808 -0.1003 -179.1477 177.1642 -1.8831 -0.4073 179.8663 179.1193 -0.6071 -179.5368 0.5677 -0.3636 179.7409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00242 0.00250 0.00264 0.00308 0.00370 0.00490 0.00580 0.00658 0.00842 0.01007 0.01203 0.01266 0.01440 0.01513 0.01884 0.01907 0.02057 0.02217 0.02338 0.02598 0.02739 0.03108 0.03509 0.03614 0.03859 0.03926 0.03933 0.03994 0.04212 0.04354 0.04558 0.04587 0.04610 0.04629 0.04680 0.05094 0.05251 0.05340 0.05533 0.05751 0.05912 0.06250 0.06376 0.06829 0.07080 0.07173 0.07310 0.07856 0.08761 0.09161 0.09442 0.10014 0.10194 0.10396 0.10526 0.10617 0.10741 0.11018 0.11465 0.11491 0.12227 0.12570 0.12951 0.13300 0.13693 0.14468 0.16064 0.16208 0.16473 0.16566 0.17909 0.18884 0.19807 0.20689 0.21194 0.21455 0.21767 0.22299 0.22541 0.23060 0.23403 0.24180 0.24248 0.24487 0.24982 0.26108 0.27458 0.27679 0.29443 0.30389 0.30590 0.31435 0.31638 0.32220 0.32537 0.32592 0.32731 0.32956 0.33021 0.33166 0.33191 0.33329 0.33466 0.33622 0.33690 0.33807 0.34137 0.34355 0.34462 0.34965 0.35203 0.35337 0.35455 0.35707 0.35796 0.36700 0.36835 0.37097 0.37258 0.37425 0.37521 0.38067 0.38307 0.39200 0.42666 0.43277 0.44743 0.45672 0.46105 0.46576 0.54162 0.58055 0.59040 0.62385 0.67845 0.82534 0.85893 Angle between quadratic step and forces= 78.68 degrees. 1 2 0.00032836 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53107 2.74681 2.58077 2.56772 2.27989 2.29484 2.77961 2.79291 2.59452 2.69560 2.63651 2.60985 2.46631 2.61692 2.90872 2.90828 2.06281 2.89209 2.06469 2.06271 2.80985 2.05711 2.06573 2.06799 2.06528 2.06423 2.57502 2.86646 2.06436 2.06455 2.90790 2.06840 2.07124 2.70928 2.03736 2.83756 2.07466 2.06602 2.57908 2.03541 2.03774 2.56975 2.03746 2.03496 2.03871 2.51528 2.05913 2.04885 2.05290 2.03249 1.87406 2.05152 2.15234 2.02336 2.26242 2.15620 1.85914 1.84272 1.96638 1.92685 1.86583 2.01065 1.86653 1.81420 1.95646 1.92383 1.87483 1.93556 1.92297 1.84601 1.96613 1.86298 1.93193 1.92633 1.90428 1.86959 2.16575 1.95860 2.15713 2.17151 2.08946 2.02213 1.93750 1.95522 1.93136 1.87558 1.88024 1.88093 2.03887 1.91445 2.32974 1.87291 1.89343 1.88647 1.95857 1.95817 1.89199 1.97239 1.91110 1.88023 1.91470 1.91831 1.86371 1.85961 2.20156 2.22195 1.96472 1.89176 1.90745 1.91042 1.92247 1.86406 1.83381 2.12059 2.32784 1.95121 2.11380 2.21816 1.84910 2.22648 2.20757 1.92747 2.02517 2.33053 1.93748 2.11737 2.22821 2.18376 2.02195 2.07740 2.12509 2.11983 2.03827 -0.05492 -3.13560 -3.01271 1.15071 -0.89736 3.11463 -0.01182 0.01175 -3.13370 -0.94312 1.33214 -2.98854 1.83041 -2.17752 -0.21501 -1.03853 3.12772 1.09887 2.44395 0.32701 -1.70184 -2.59674 0.55822 0.18221 -2.94601 -2.43334 0.69555 0.58083 -2.57347 3.04754 -0.05336 0.01666 -3.08424 -3.06678 0.07889 -0.02746 3.11821 0.02580 -3.12017 -0.01466 3.11153 -0.98937 1.17571 -3.10417 3.06189 -1.05622 0.94709 1.05563 -3.06247 -1.05917 -2.47244 0.72972 -0.22087 2.98129 1.81529 -1.26573 -1.01507 1.08180 -3.10193 3.10960 -1.07671 1.02274 1.07176 -3.11455 -1.01510 -1.28688 1.83506 0.79359 -2.36765 2.84344 -0.31780 0.00743 3.13770 -3.11554 0.01473 1.10183 -1.03817 -3.05876 -3.10301 1.04018 -0.98041 -0.96776 -3.10776 1.15484 3.10819 0.99245 -1.03294 -1.03701 3.13044 1.10505 1.00720 -1.10853 -3.13393 -0.00024 -3.13345 -3.13033 0.01964 2.07038 -1.05719 -2.10775 1.04786 -0.06322 3.09239 -0.00175 -3.12672 3.09210 -0.03287 -0.00711 3.13926 3.12622 -0.01060 -3.13351 0.00991 -0.00635 3.13707 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 -0.00000 0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00033 -0.00039 -0.00040 0.00001 -0.00002 -0.00001 -0.00000 -0.00008 -0.00011 -0.00007 0.00029 0.00025 0.00029 -0.00013 -0.00020 -0.00020 -0.00048 -0.00055 -0.00055 -0.00037 -0.00037 -0.00003 -0.00003 0.00033 0.00032 0.00020 0.00020 -0.00006 -0.00015 0.00005 -0.00004 0.00005 0.00007 -0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00041 0.00040 0.00038 0.00037 0.00039 0.00039 -0.00005 -0.00004 -0.00005 -0.00013 -0.00012 -0.00013 -0.00007 -0.00006 -0.00007 0.00026 0.00030 0.00032 0.00036 0.00031 0.00036 0.00004 -0.00010 -0.00000 -0.00015 -0.00006 -0.00010 -0.00010 -0.00001 -0.00005 -0.00004 -0.00000 -0.00004 -0.00004 -0.00006 -0.00006 -0.00007 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 0.00002 0.00010 0.00016 -0.00045 -0.00039 -0.00047 -0.00041 -0.00045 -0.00039 -0.00004 0.00001 0.00007 0.00013 0.00003 0.00002 -0.00003 -0.00004 0.00007 0.00008 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00011 0.00005 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 -0.00000 0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00033 -0.00039 -0.00040 0.00001 -0.00002 -0.00001 -0.00000 -0.00008 -0.00011 -0.00007 0.00029 0.00025 0.00029 -0.00013 -0.00020 -0.00020 -0.00048 -0.00055 -0.00055 -0.00037 -0.00037 -0.00003 -0.00003 0.00033 0.00032 0.00020 0.00020 -0.00006 -0.00015 0.00005 -0.00004 0.00005 0.00007 -0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00041 0.00040 0.00038 0.00037 0.00039 0.00039 -0.00005 -0.00004 -0.00005 -0.00013 -0.00012 -0.00013 -0.00007 -0.00006 -0.00007 0.00026 0.00030 0.00032 0.00036 0.00031 0.00036 0.00004 -0.00010 -0.00000 -0.00015 -0.00006 -0.00010 -0.00010 -0.00001 -0.00005 -0.00004 -0.00000 -0.00004 -0.00004 -0.00006 -0.00006 -0.00007 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 0.00002 0.00010 0.00016 -0.00045 -0.00039 -0.00047 -0.00041 -0.00045 -0.00039 -0.00004 0.00001 0.00007 0.00013 0.00003 0.00002 -0.00003 -0.00004 0.00007 0.00008 0.00001 0.00002 2.53107 2.74682 2.58074 2.56774 2.27987 2.29484 2.77962 2.79289 2.59450 2.69562 2.63652 2.60984 2.46631 2.61691 2.90870 2.90830 2.06282 2.89209 2.06470 2.06272 2.80987 2.05711 2.06573 2.06799 2.06528 2.06424 2.57503 2.86645 2.06435 2.06456 2.90791 2.06840 2.07126 2.70931 2.03736 2.83757 2.07466 2.06603 2.57910 2.03540 2.03774 2.56975 2.03746 2.03495 2.03871 2.51528 2.05913 2.04886 2.05290 2.03245 1.87406 2.05147 2.15246 2.02340 2.26239 2.15621 1.85914 1.84273 1.96637 1.92683 1.86583 2.01064 1.86653 1.81424 1.95648 1.92387 1.87481 1.93557 1.92295 1.84598 1.96614 1.86301 1.93190 1.92637 1.90424 1.86959 2.16575 1.95861 2.15712 2.17150 2.08944 2.02216 1.93751 1.95523 1.93136 1.87558 1.88024 1.88092 2.03888 1.91446 2.32971 1.87293 1.89345 1.88644 1.95861 1.95813 1.89200 1.97239 1.91114 1.88022 1.91471 1.91829 1.86369 1.85960 2.20157 2.22195 1.96469 1.89175 1.90746 1.91044 1.92247 1.86406 1.83381 2.12061 2.32784 1.95122 2.11383 2.21813 1.84910 2.22648 2.20757 1.92747 2.02515 2.33056 1.93748 2.11737 2.22822 2.18376 2.02195 2.07739 2.12509 2.11983 2.03826 -0.05491 -3.13559 -3.01304 1.15032 -0.89776 3.11464 -0.01184 0.01174 -3.13370 -0.94320 1.33203 -2.98861 1.83069 -2.17727 -0.21472 -1.03866 3.12751 1.09867 2.44347 0.32645 -1.70239 -2.59711 0.55786 0.18218 -2.94604 -2.43301 0.69588 0.58103 -2.57327 3.04748 -0.05351 0.01671 -3.08428 -3.06672 0.07896 -0.02751 3.11818 0.02582 -3.12016 -0.01465 3.11149 -0.98942 1.17572 -3.10419 3.06188 -1.05617 0.94710 1.05559 -3.06246 -1.05919 -2.47204 0.73012 -0.22049 2.98166 1.81568 -1.26535 -1.01512 1.08176 -3.10198 3.10947 -1.07683 1.02261 1.07168 -3.11462 -1.01517 -1.28663 1.83536 0.79391 -2.36729 2.84376 -0.31744 0.00747 3.13760 -3.11554 0.01459 1.10177 -1.03827 -3.05886 -3.10301 1.04013 -0.98046 -0.96776 -3.10780 1.15480 3.10813 0.99240 -1.03301 -1.03701 3.13045 1.10504 1.00717 -1.10856 -3.13397 -0.00028 -3.13343 -3.13023 0.01980 2.06993 -1.05759 -2.10822 1.04744 -0.06367 3.09200 -0.00179 -3.12670 3.09217 -0.03274 -0.00708 3.13928 3.12619 -0.01063 -3.13344 0.00999 -0.00633 3.13710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.001601 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.214286e-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 1.3394 1.4536 1.3657 1.3588 1.2065 1.2144 1.4709 1.4779 1.373 1.4264 1.3952 1.3811 1.3051 1.3848 1.5392 1.539 1.0916 1.5304 1.0926 1.0915 1.4869 1.0886 1.0931 1.0943 1.0929 1.0923 1.3626 1.5169 1.0924 1.0925 1.5388 1.0945 1.0961 1.4337 1.0781 1.5016 1.0979 1.0933 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.331 1.0896 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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 48 116.4529 107.3758 117.5434 123.3201 115.9298 129.6269 123.5409 106.521 105.5803 112.6651 110.4004 106.9041 115.2017 106.9442 103.9461 112.097 110.2273 107.4198 110.8997 110.1782 105.7688 112.651 106.7412 110.6912 110.3704 109.1072 107.1196 124.0884 112.2196 123.5942 124.4186 119.7173 115.8598 111.0103 112.0258 110.659 107.463 107.7301 107.7694 116.8185 109.6897 133.4842 107.3101 108.4854 108.0869 112.2177 112.1951 108.403 113.0098 109.4977 107.7292 109.7043 109.9111 106.7828 106.5479 126.1403 127.3082 112.5701 108.39 109.2889 109.459 110.1493 106.8025 105.0697 121.5011 133.3755 111.7964 121.112 127.0912 105.9459 127.5677 126.4845 110.4361 116.0337 133.5297 111.0096 121.3162 127.6673 125.1201 115.8492 119.026 121.7585 121.4573 116.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.1469 -179.6565 -172.6157 65.931 -51.4149 178.4551 -0.6773 0.6733 -179.5475 -54.0368 76.326 -171.2306 104.8746 -124.7626 -12.3192 -59.5032 179.2049 62.9605 140.028 18.7361 -97.5083 -148.7825 31.9837 10.4399 -168.7939 -139.42 39.8522 33.279 -147.4488 174.6112 -3.0571 0.9543 -176.714 -175.7133 4.5203 -1.5731 178.6605 1.478 -178.7728 -0.8398 178.2775 -56.6866 67.3633 -177.8558 175.4333 -60.5168 54.2642 60.4833 -175.4667 -60.6858 -141.6605 41.8097 -12.6547 170.8155 104.0086 -72.5213 -58.1594 61.9828 -177.7273 178.1667 -61.6912 58.5987 61.4071 -178.4508 -58.1609 -73.7329 105.1412 45.4693 -135.6565 162.9173 -18.2086 0.4257 179.7769 -178.5071 0.8441 63.1304 -59.4825 -175.2539 -177.7891 59.5979 -56.1734 -55.4483 -178.0613 66.1673 178.0861 56.8635 -59.1832 -59.4161 179.3612 63.3146 57.7083 -63.5144 -179.561 -0.0136 -179.5334 -179.3549 1.1253 118.6239 -60.5727 -120.7654 60.0379 -3.6225 177.1808 -0.1003 -179.1477 177.1642 -1.8831 -0.4073 179.8663 179.1193 -0.6071 -179.5368 0.5677 -0.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.2671441472 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 -0.0586775308 0.000000 4.151044 0.000000 2.249633 3.051797 0.000000 5.836527 4.414206 4.847084 0.000000 3.558668 3.091175 2.870478 2.290098 0.000000 5.021722 4.905395 3.852584 2.286238 2.372384 0.000000 6.637241 7.015377 5.498639 4.095692 4.560847 2.224689 0.000000 2.391954 3.780084 2.424615 3.583578 1.470905 2.887814 4.741936 0.000000 2.720686 4.686007 3.728769 4.316655 2.505526 4.024048 5.720300 1.539227 0.000000 4.017836 2.430703 3.576194 2.733437 1.477942 3.706542 5.922041 2.521587 3.016139 0.000000 1.339382 3.361033 1.206464 4.696553 2.471889 3.821080 5.554405 1.538995 2.599054 3.185065 0.000000 4.767896 3.984333 3.772130 1.214377 1.372959 1.426447 3.577479 2.503449 3.480321 2.417417 3.593088 0.000000 4.229223 5.650120 4.961834 3.996344 2.988419 3.993160 5.459149 2.546316 1.530428 3.507878 3.944715 3.446448 0.000000 3.578765 1.365684 3.169843 4.063644 2.467359 4.702553 6.902284 3.037183 3.588758 1.486911 2.958382 3.609981 4.522843 0.000000 1.453550 4.572910 2.680895 7.028126 4.764981 6.139710 7.658084 3.745730 4.162263 5.100210 2.375133 5.959245 5.677751 4.315834 0.000000 2.392858 5.694723 4.157462 8.169198 5.879198 7.392997 8.891276 4.763260 4.726380 6.057500 3.638285 7.138405 6.205652 5.246511 1.516867 0.000000 3.372326 2.230669 3.658327 5.323543 3.536261 5.834322 7.991806 3.646695 3.819823 2.618449 3.276358 4.809633 4.946545 1.362642 3.871959 4.476247 0.000000 2.943138 5.538648 4.800599 8.182184 5.948832 7.821943 9.547136 5.009961 4.667941 5.776989 4.133653 7.296181 6.078116 4.889105 2.548246 1.538795 3.828306 0.000000 4.732734 5.024551 3.275499 3.536222 3.023345 1.395183 2.266182 3.123497 4.482002 4.411750 3.533398 2.553403 4.808494 5.051129 5.619396 6.969792 6.078569 7.646922 0.000000 6.207958 6.236983 5.164121 2.863584 3.608887 1.381075 1.305117 4.040836 4.931285 4.868267 5.086859 2.473688 4.535652 5.998605 7.360971 8.562400 7.133613 9.022475 2.224807 0.000000 3.877253 2.232891 3.832564 6.266648 4.513451 6.625372 8.725569 4.615182 5.032696 3.718141 3.827778 5.724042 6.267717 2.241675 3.860680 4.494254 1.433691 3.959857 6.640129 7.983753 0.000000 4.287950 1.358780 3.466196 5.762956 4.254260 6.096563 8.147622 4.630964 5.412237 3.584370 3.836751 5.267238 6.566118 2.195386 4.297444 5.268062 2.230672 5.045064 6.034282 7.458051 1.359852 0.000000 5.825837 6.371868 4.492445 4.393502 4.274140 2.190734 1.384814 4.277675 5.480601 5.686951 4.734508 3.591834 5.597994 6.406376 6.671437 7.977087 7.425915 8.768441 1.364792 2.142873 7.990304 7.370549 0.000000 4.320934 6.957980 6.277214 9.529793 7.329311 9.199351 10.866618 6.344767 5.781592 7.107173 5.572513 8.670371 7.068623 6.256977 3.882661 2.529091 5.103455 1.501573 9.047951 10.348873 5.213412 6.393073 10.120746 0.000000 5.028788 7.717564 7.129688 9.871851 7.768355 9.657647 11.303385 6.773149 5.923452 7.504839 6.269101 9.076944 7.012485 6.834821 4.894530 3.585281 5.692946 2.515147 9.649047 10.722271 6.048492 7.286545 10.688489 1.331029 0.000000 2.936877 4.623787 2.755321 3.717515 2.070962 2.378479 3.872056 1.091594 2.130766 3.409234 2.090419 2.555396 2.749901 4.044084 4.211415 5.264291 4.715099 5.740269 2.448857 3.357254 5.600487 5.505275 3.404983 7.031894 7.448774 0.000000 2.772556 4.338648 3.971602 4.679497 2.826904 4.783138 6.653029 2.173909 1.092589 2.781060 2.863842 3.986224 2.174618 3.091247 4.085707 4.484661 3.041257 4.093924 5.268343 5.784736 4.344006 4.925600 6.378013 5.175243 5.283051 3.044919 0.000000 2.473021 5.412381 3.957033 5.288772 3.416249 4.646184 6.083479 2.136970 1.091539 4.026267 2.772496 4.358812 2.164747 4.386307 3.831325 4.188636 4.404213 4.298104 4.870577 5.481824 5.489107 5.970694 5.747058 5.289343 5.396095 2.424995 1.741667 0.000000 5.036896 2.634881 4.268364 2.281872 2.072717 3.805908 5.972316 3.408169 3.991200 1.088573 4.090070 2.427834 4.224181 2.126672 6.057000 7.078316 3.364798 6.792721 4.644608 4.852745 4.285103 3.907313 5.858941 8.123709 8.526706 4.139218 3.812644 5.033020 0.000000 4.271603 3.318892 4.350927 3.171989 2.126250 4.296737 6.434134 2.829812 2.728590 1.093136 3.703584 2.995711 2.986115 2.114227 5.454287 6.186136 2.801111 5.711138 5.137096 5.311450 4.126252 4.300558 6.340458 6.905618 7.115143 3.739619 2.297169 3.775813 1.755138 0.000000 4.605313 6.237997 5.147276 4.068165 3.312404 3.612684 4.695888 2.792734 2.177320 4.176603 4.218415 3.449612 1.094332 5.249856 6.039622 6.652941 5.791163 6.744756 4.387069 3.901074 7.036390 7.210387 4.948357 7.748950 7.728272 2.548320 3.085080 2.525526 4.803707 3.848686 0.000000 4.797247 5.340763 5.180561 3.218880 2.703630 3.790718 5.418200 2.837229 2.188872 2.988950 4.301240 2.959733 1.092897 4.232692 6.230514 6.869087 4.844040 6.637483 4.838183 4.314570 6.196450 6.383411 5.681383 7.691505 7.666312 3.161669 2.552767 3.085281 3.492079 2.398772 1.763462 0.000000 4.792334 6.448975 5.854805 4.943244 4.004032 5.066540 6.414748 3.495129 2.171412 4.303639 4.758042 4.501634 1.092344 5.222180 6.194865 6.480653 5.436456 6.199139 5.873251 5.514839 6.802807 7.269909 6.608282 6.992013 6.731074 3.733995 2.512980 2.498860 5.026825 3.579317 1.766026 1.765309 0.000000 2.076796 5.139135 2.717791 7.339150 5.157593 6.136726 7.400592 4.095574 4.712048 5.727603 2.690998 6.201907 6.161357 5.050830 1.092411 2.178851 4.801280 3.507079 5.392467 7.290029 4.716173 4.923908 6.300655 4.700499 5.720702 4.303705 4.848720 4.299962 6.630567 6.183318 6.345795 6.758312 6.748827 0.000000 2.071817 3.870016 2.558458 6.953932 4.754942 6.281873 7.949095 4.032817 4.611807 4.874769 2.583065 5.968262 6.124611 3.842165 1.092512 2.178651 3.357765 2.794732 5.784742 7.587395 3.014475 3.374384 6.935994 4.191246 5.300289 4.638622 4.385728 4.510409 5.738537 5.344778 6.573609 6.513143 6.702537 1.772145 0.000000 2.625633 6.441158 4.596133 8.391983 6.131150 7.458654 8.781317 4.848565 4.635172 6.473498 3.925866 7.322424 6.014124 5.874739 2.146445 1.094548 5.198966 2.168339 7.037533 8.516390 5.421616 6.173643 7.923274 2.775165 3.536215 5.189457 4.552496 3.880491 7.531202 6.512892 6.355911 6.813732 6.198005 2.509868 3.072560 0.000000 3.334066 6.292974 4.771381 9.076684 6.792868 8.234761 9.669237 5.725269 5.799596 6.955670 4.469829 8.034578 7.287663 6.020816 2.124804 1.096055 5.209455 2.172098 7.689889 9.419608 4.955792 5.681738 8.663055 2.765853 3.974133 6.183948 5.556505 5.260526 7.936632 7.155227 7.706711 7.938816 7.575237 2.462022 2.526358 1.758459 0.000000 3.424835 3.270364 4.286047 5.732038 3.923204 6.265491 8.387697 3.812860 3.542802 3.028905 3.630376 5.226713 4.621828 2.179907 4.033675 4.315471 1.078126 3.401047 6.598742 7.493794 2.256442 3.277582 7.904714 4.511197 4.899537 4.891026 2.570389 4.039973 3.875862 2.817100 5.565183 4.616473 4.909940 5.053935 3.740979 4.920279 5.136851 0.000000 3.301244 4.997021 4.743697 8.157834 5.975248 7.964833 9.809840 5.257553 5.107144 5.617317 4.273432 7.339143 6.536707 4.508288 2.754148 2.153865 3.336211 1.097862 7.792124 9.240585 3.151305 4.297338 8.993216 2.135035 3.216003 6.087251 4.430575 4.940585 6.549311 5.649253 7.263475 6.946232 6.746265 3.754511 2.550799 3.061944 2.508033 3.082171 0.000000 2.598430 5.192324 4.581371 7.398158 5.221662 7.171372 8.947910 4.298128 3.741469 5.016758 3.714676 6.562631 5.084884 4.320295 2.784315 2.162093 3.326925 1.093293 7.162103 8.329297 3.849511 4.938319 8.295846 2.140329 2.645486 5.085892 3.086230 3.443025 6.060082 4.816555 5.818197 5.632547 5.156114 3.798912 3.105227 2.513947 3.069395 2.710120 1.759128 0.000000 4.065352 4.331575 2.324462 3.940145 2.907698 2.162653 3.327325 2.890669 4.386221 4.174689 2.838812 2.873908 5.038947 4.503193 4.777374 6.201869 5.443775 6.927462 1.077091 3.248120 5.836982 5.199434 2.245420 8.363119 9.075132 2.455901 5.040065 4.729190 4.510200 5.003818 4.798215 5.122340 6.092721 4.527504 4.849604 6.381006 6.849599 6.048138 6.995659 6.551073 0.000000 6.855066 6.688809 5.968058 2.721651 3.974338 2.146899 2.136258 4.552140 5.203967 5.045495 5.777213 2.740580 4.512136 6.335844 8.097092 9.228569 7.485540 9.552776 3.250041 1.078323 8.446618 7.971742 3.198465 10.839877 11.111315 3.990822 6.004364 5.842632 4.913325 5.332636 3.896330 4.123391 5.396789 8.124892 8.316158 9.169234 10.140956 7.771919 9.775731 8.773981 4.222985 0.000000 4.342164 3.272217 4.578605 7.333000 5.521392 7.628296 9.692516 5.471331 5.760638 4.744346 4.558074 6.766511 7.056163 3.288650 4.029739 4.368422 2.258948 3.693186 7.570761 8.990726 1.078177 2.180651 8.903170 4.759101 5.667506 6.442920 5.008184 6.081275 5.335322 5.049561 7.850978 7.065844 7.495849 4.914767 3.148862 5.377068 4.649490 2.744561 2.699718 3.823518 6.721065 9.474499 0.000000 5.036072 2.071302 3.919008 6.381696 5.031680 6.618978 8.557614 5.446071 6.364933 4.478530 4.537664 5.908893 7.522896 3.189265 4.837288 5.860541 3.299906 5.778020 6.414966 7.964320 2.241854 1.076852 7.696842 7.096511 8.085791 6.221008 5.949506 6.888877 4.659637 5.281151 8.099823 7.330291 8.273967 5.307386 3.827416 6.811532 6.114439 4.331107 4.967063 5.812686 5.521384 8.536665 2.743969 0.000000 6.282385 7.054755 4.917236 5.444779 5.195376 3.246793 2.152820 5.053896 6.270950 6.606021 5.277672 4.621692 6.493262 7.190128 6.955685 8.260392 8.145567 9.202184 2.196821 3.165163 8.591007 7.941889 1.078837 10.530841 11.160821 4.151055 7.178037 6.404803 6.813645 7.294399 5.809860 6.668372 7.474203 6.425117 7.250806 8.174098 8.847194 8.649983 9.444164 8.829937 2.764807 4.184375 9.447166 8.174291 0.000000 4.997040 7.531163 6.804615 10.387160 8.154423 9.975632 11.605473 7.172989 6.742458 7.945994 6.241670 9.498121 8.079380 6.981625 4.269723 2.863977 5.808272 2.206537 9.713384 11.153710 5.677067 6.813334 10.771957 1.089643 2.089592 7.828159 6.170165 6.229173 8.940539 7.829573 8.723297 8.703030 8.045186 4.958943 4.491785 3.189867 2.661812 5.334679 2.550695 3.092486 8.958865 11.703302 5.071047 7.389471 11.105781 0.000000 6.073376 8.760287 8.180355 10.930467 8.843431 10.715709 12.322901 7.835597 6.942576 8.564804 7.333232 10.144992 7.966620 7.888801 5.860957 4.469069 6.716208 3.502993 10.698451 11.757773 7.013794 8.275212 11.711646 2.113358 1.084207 8.483647 6.313185 6.375508 9.577675 8.141037 8.667572 8.637977 7.605198 6.626954 6.267885 4.351359 4.689311 5.908010 4.126173 3.726926 10.127621 12.135537 6.546886 9.042860 12.160144 2.430597 0.000000 4.815234 7.464237 6.952681 9.213196 7.208043 9.104561 10.758415 6.242822 5.216637 6.932209 5.975246 8.474589 6.165643 6.439875 5.000242 3.888027 5.382592 2.778227 9.228163 10.109318 5.986641 7.209251 10.257750 2.112101 1.086345 6.926060 4.555128 4.732036 7.949977 6.425342 6.917981 6.811565 5.790157 5.871578 5.453685 3.747653 4.519771 4.478218 3.529689 2.454107 8.750348 10.417320 5.771506 8.102015 10.804725 3.069370 1.848561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621233 0.1357410 0.1250868 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 8.11D-07 NBFU= 687 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= 705 704 704 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970659572 -1165.25970660 1 1.160503373510e+03 -7.358634784996e+03 2.711663238274e+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. 14886 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= 780000000 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 76.80% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.30D+02 3.49D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 6.53D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 5.60D-01 5.62D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 3.14D-03 4.35D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 7.69D-06 2.06D-04. 126 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 1.10D-08 7.03D-06. 36 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.34D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.51D-14 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.190 -10.034 206.830 -3.289 -5.646 225.784 381.224 -6.349 309.809 0.030 -12.063 362.545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61348.800S Wed Jan 19 09:29:01 2022 -2.98722945e+00 -2.99235834e-01 1.46375282e-01 2.88190264e+02 -1.00343012e+01 2.06829891e+02 -3.28919258e+00 -5.64591202e+00 2.25784192e+02 -2.5179 -0.0006 -0.0003 0.0002 3.3858 3.8724 22.5708 28.8771 35.2950 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 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF828/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 CONF828 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 2321.2671441472 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 -0.0586775308 0.000000 4.151044 0.000000 2.249633 3.051797 0.000000 5.836527 4.414206 4.847084 0.000000 3.558668 3.091175 2.870478 2.290098 0.000000 5.021722 4.905395 3.852584 2.286238 2.372384 0.000000 6.637241 7.015377 5.498639 4.095692 4.560847 2.224689 0.000000 2.391954 3.780084 2.424615 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2.174618 3.091247 4.085707 4.484661 3.041257 4.093924 5.268343 5.784736 4.344006 4.925600 6.378013 5.175243 5.283051 3.044919 0.000000 2.473021 5.412381 3.957033 5.288772 3.416249 4.646184 6.083479 2.136970 1.091539 4.026267 2.772496 4.358812 2.164747 4.386307 3.831325 4.188636 4.404213 4.298104 4.870577 5.481824 5.489107 5.970694 5.747058 5.289343 5.396095 2.424995 1.741667 0.000000 5.036896 2.634881 4.268364 2.281872 2.072717 3.805908 5.972316 3.408169 3.991200 1.088573 4.090070 2.427834 4.224181 2.126672 6.057000 7.078316 3.364798 6.792721 4.644608 4.852745 4.285103 3.907313 5.858941 8.123709 8.526706 4.139218 3.812644 5.033020 0.000000 4.271603 3.318892 4.350927 3.171989 2.126250 4.296737 6.434134 2.829812 2.728590 1.093136 3.703584 2.995711 2.986115 2.114227 5.454287 6.186136 2.801111 5.711138 5.137096 5.311450 4.126252 4.300558 6.340458 6.905618 7.115143 3.739619 2.297169 3.775813 1.755138 0.000000 4.605313 6.237997 5.147276 4.068165 3.312404 3.612684 4.695888 2.792734 2.177320 4.176603 4.218415 3.449612 1.094332 5.249856 6.039622 6.652941 5.791163 6.744756 4.387069 3.901074 7.036390 7.210387 4.948357 7.748950 7.728272 2.548320 3.085080 2.525526 4.803707 3.848686 0.000000 4.797247 5.340763 5.180561 3.218880 2.703630 3.790718 5.418200 2.837229 2.188872 2.988950 4.301240 2.959733 1.092897 4.232692 6.230514 6.869087 4.844040 6.637483 4.838183 4.314570 6.196450 6.383411 5.681383 7.691505 7.666312 3.161669 2.552767 3.085281 3.492079 2.398772 1.763462 0.000000 4.792334 6.448975 5.854805 4.943244 4.004032 5.066540 6.414748 3.495129 2.171412 4.303639 4.758042 4.501634 1.092344 5.222180 6.194865 6.480653 5.436456 6.199139 5.873251 5.514839 6.802807 7.269909 6.608282 6.992013 6.731074 3.733995 2.512980 2.498860 5.026825 3.579317 1.766026 1.765309 0.000000 2.076796 5.139135 2.717791 7.339150 5.157593 6.136726 7.400592 4.095574 4.712048 5.727603 2.690998 6.201907 6.161357 5.050830 1.092411 2.178851 4.801280 3.507079 5.392467 7.290029 4.716173 4.923908 6.300655 4.700499 5.720702 4.303705 4.848720 4.299962 6.630567 6.183318 6.345795 6.758312 6.748827 0.000000 2.071817 3.870016 2.558458 6.953932 4.754942 6.281873 7.949095 4.032817 4.611807 4.874769 2.583065 5.968262 6.124611 3.842165 1.092512 2.178651 3.357765 2.794732 5.784742 7.587395 3.014475 3.374384 6.935994 4.191246 5.300289 4.638622 4.385728 4.510409 5.738537 5.344778 6.573609 6.513143 6.702537 1.772145 0.000000 2.625633 6.441158 4.596133 8.391983 6.131150 7.458654 8.781317 4.848565 4.635172 6.473498 3.925866 7.322424 6.014124 5.874739 2.146445 1.094548 5.198966 2.168339 7.037533 8.516390 5.421616 6.173643 7.923274 2.775165 3.536215 5.189457 4.552496 3.880491 7.531202 6.512892 6.355911 6.813732 6.198005 2.509868 3.072560 0.000000 3.334066 6.292974 4.771381 9.076684 6.792868 8.234761 9.669237 5.725269 5.799596 6.955670 4.469829 8.034578 7.287663 6.020816 2.124804 1.096055 5.209455 2.172098 7.689889 9.419608 4.955792 5.681738 8.663055 2.765853 3.974133 6.183948 5.556505 5.260526 7.936632 7.155227 7.706711 7.938816 7.575237 2.462022 2.526358 1.758459 0.000000 3.424835 3.270364 4.286047 5.732038 3.923204 6.265491 8.387697 3.812860 3.542802 3.028905 3.630376 5.226713 4.621828 2.179907 4.033675 4.315471 1.078126 3.401047 6.598742 7.493794 2.256442 3.277582 7.904714 4.511197 4.899537 4.891026 2.570389 4.039973 3.875862 2.817100 5.565183 4.616473 4.909940 5.053935 3.740979 4.920279 5.136851 0.000000 3.301244 4.997021 4.743697 8.157834 5.975248 7.964833 9.809840 5.257553 5.107144 5.617317 4.273432 7.339143 6.536707 4.508288 2.754148 2.153865 3.336211 1.097862 7.792124 9.240585 3.151305 4.297338 8.993216 2.135035 3.216003 6.087251 4.430575 4.940585 6.549311 5.649253 7.263475 6.946232 6.746265 3.754511 2.550799 3.061944 2.508033 3.082171 0.000000 2.598430 5.192324 4.581371 7.398158 5.221662 7.171372 8.947910 4.298128 3.741469 5.016758 3.714676 6.562631 5.084884 4.320295 2.784315 2.162093 3.326925 1.093293 7.162103 8.329297 3.849511 4.938319 8.295846 2.140329 2.645486 5.085892 3.086230 3.443025 6.060082 4.816555 5.818197 5.632547 5.156114 3.798912 3.105227 2.513947 3.069395 2.710120 1.759128 0.000000 4.065352 4.331575 2.324462 3.940145 2.907698 2.162653 3.327325 2.890669 4.386221 4.174689 2.838812 2.873908 5.038947 4.503193 4.777374 6.201869 5.443775 6.927462 1.077091 3.248120 5.836982 5.199434 2.245420 8.363119 9.075132 2.455901 5.040065 4.729190 4.510200 5.003818 4.798215 5.122340 6.092721 4.527504 4.849604 6.381006 6.849599 6.048138 6.995659 6.551073 0.000000 6.855066 6.688809 5.968058 2.721651 3.974338 2.146899 2.136258 4.552140 5.203967 5.045495 5.777213 2.740580 4.512136 6.335844 8.097092 9.228569 7.485540 9.552776 3.250041 1.078323 8.446618 7.971742 3.198465 10.839877 11.111315 3.990822 6.004364 5.842632 4.913325 5.332636 3.896330 4.123391 5.396789 8.124892 8.316158 9.169234 10.140956 7.771919 9.775731 8.773981 4.222985 0.000000 4.342164 3.272217 4.578605 7.333000 5.521392 7.628296 9.692516 5.471331 5.760638 4.744346 4.558074 6.766511 7.056163 3.288650 4.029739 4.368422 2.258948 3.693186 7.570761 8.990726 1.078177 2.180651 8.903170 4.759101 5.667506 6.442920 5.008184 6.081275 5.335322 5.049561 7.850978 7.065844 7.495849 4.914767 3.148862 5.377068 4.649490 2.744561 2.699718 3.823518 6.721065 9.474499 0.000000 5.036072 2.071302 3.919008 6.381696 5.031680 6.618978 8.557614 5.446071 6.364933 4.478530 4.537664 5.908893 7.522896 3.189265 4.837288 5.860541 3.299906 5.778020 6.414966 7.964320 2.241854 1.076852 7.696842 7.096511 8.085791 6.221008 5.949506 6.888877 4.659637 5.281151 8.099823 7.330291 8.273967 5.307386 3.827416 6.811532 6.114439 4.331107 4.967063 5.812686 5.521384 8.536665 2.743969 0.000000 6.282385 7.054755 4.917236 5.444779 5.195376 3.246793 2.152820 5.053896 6.270950 6.606021 5.277672 4.621692 6.493262 7.190128 6.955685 8.260392 8.145567 9.202184 2.196821 3.165163 8.591007 7.941889 1.078837 10.530841 11.160821 4.151055 7.178037 6.404803 6.813645 7.294399 5.809860 6.668372 7.474203 6.425117 7.250806 8.174098 8.847194 8.649983 9.444164 8.829937 2.764807 4.184375 9.447166 8.174291 0.000000 4.997040 7.531163 6.804615 10.387160 8.154423 9.975632 11.605473 7.172989 6.742458 7.945994 6.241670 9.498121 8.079380 6.981625 4.269723 2.863977 5.808272 2.206537 9.713384 11.153710 5.677067 6.813334 10.771957 1.089643 2.089592 7.828159 6.170165 6.229173 8.940539 7.829573 8.723297 8.703030 8.045186 4.958943 4.491785 3.189867 2.661812 5.334679 2.550695 3.092486 8.958865 11.703302 5.071047 7.389471 11.105781 0.000000 6.073376 8.760287 8.180355 10.930467 8.843431 10.715709 12.322901 7.835597 6.942576 8.564804 7.333232 10.144992 7.966620 7.888801 5.860957 4.469069 6.716208 3.502993 10.698451 11.757773 7.013794 8.275212 11.711646 2.113358 1.084207 8.483647 6.313185 6.375508 9.577675 8.141037 8.667572 8.637977 7.605198 6.626954 6.267885 4.351359 4.689311 5.908010 4.126173 3.726926 10.127621 12.135537 6.546886 9.042860 12.160144 2.430597 0.000000 4.815234 7.464237 6.952681 9.213196 7.208043 9.104561 10.758415 6.242822 5.216637 6.932209 5.975246 8.474589 6.165643 6.439875 5.000242 3.888027 5.382592 2.778227 9.228163 10.109318 5.986641 7.209251 10.257750 2.112101 1.086345 6.926060 4.555128 4.732036 7.949977 6.425342 6.917981 6.811565 5.790157 5.871578 5.453685 3.747653 4.519771 4.478218 3.529689 2.454107 8.750348 10.417320 5.771506 8.102015 10.804725 3.069370 1.848561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621233 0.1357410 0.1250868 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 8.11D-07 NBFU= 687 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= 705 704 704 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970659583 -1165.25970660 1 1.160503373973e+03 -7.358634789146e+03 2.711663241960e+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. PT367.100S Wed Jan 19 09:29:49 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Wavefunction pefurazoate CONF828 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597066 RMSD=6.533e-09 Dipole=-0.7191257,-2.5673413,1.3878481 Quadrupole=-1.1648169,-3.6149622,4.7797792,-4.6769575,4.2879258,9.9889871 PG=C01 [X(C18H23N3O4)] 0 0.6855944231 -1.7872619547 0.4116029149 0 -2.52214038 0.0794608817 -1.447684257 0 0.3980423832 -0.7960421147 -1.5873083419 0 -0.4364139142 3.8614818018 -0.5359376463 0 -0.1783355346 1.6193784173 -0.1474552053 0 1.500335792 2.8802421782 -1.252214606 0 3.4114729013 3.7900120359 -1.9371339247 0 0.7559958777 0.6031042575 0.3602588046 0 0.7354421342 0.49266111 1.8953811878 0 -1.5913001575 1.5202978218 0.2744774116 0 0.5668304274 -0.7244978174 -0.3948540322 0 0.223224424 2.8451691335 -0.6177787421 0 1.0404013663 1.8306006143 2.572969942 0 -2.2192596946 0.2330241563 -0.1248937924 0 0.5307455739 -3.0921355331 -0.2097947983 0 0.5181376111 -4.1231861314 0.9027077333 0 -2.5630781863 -0.8944755808 0.5587194757 0 -0.6729697302 -3.9576185593 1.8627805976 0 2.0894528394 1.9583061312 -2.1179567793 0 2.3453483515 3.971682007 -1.2065834762 0 -3.1046026344 -1.8072515198 -0.4051592494 0 -3.0485706213 -1.1636845029 -1.6017714158 0 3.255979296 2.5427304339 -2.5183577129 0 -0.7013533518 -5.0106110222 2.9328853416 0 -0.6167695188 -4.7761037625 4.2403603818 0 1.7599095573 0.9256240065 0.0779182771 0 -0.2246192122 0.0948339989 2.2326726372 0 1.4813535526 -0.2519054082 2.1794492695 0 -2.1152598035 2.356287323 -0.1855007861 0 -1.6804472238 1.6411780757 1.3572460602 0 2.0163640651 2.2149540448 2.2609884621 0 0.2951238646 2.5922251899 2.330249669 0 1.0593832987 1.7169805225 3.6592224598 0 1.3591255414 -3.2450440341 -0.9053292875 0 -0.4015547208 -3.0881018501 -0.7793405766 0 1.4557347206 -4.0658888617 1.4645480057 0 0.4878261742 -5.1153533324 0.4379251036 0 -2.4367245225 -1.0600934265 1.6165286282 0 -1.5998593075 -4.0069225898 1.2764824308 0 -0.6372196966 -2.9625991258 2.3143860175 0 1.601403349 1.0319541216 -2.3705543344 0 2.1017085947 4.8406830143 -0.6164499836 0 -3.4882880169 -2.7991605903 -0.2280516984 0 -3.3322330497 -1.435893994 -2.6042922855 0 3.9902955961 2.1475867666 -3.2028501476 0 -0.7858590881 -6.0396609634 2.5846958216 0 -0.6355907615 -5.5807078452 4.966833761 0 -0.5270544942 -3.7662331192 4.6305637797 Gaussian 16 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF828/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 CONF828 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 2321.2671441472 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 -0.0586775308 0.000000 4.151044 0.000000 2.249633 3.051797 0.000000 5.836527 4.414206 4.847084 0.000000 3.558668 3.091175 2.870478 2.290098 0.000000 5.021722 4.905395 3.852584 2.286238 2.372384 0.000000 6.637241 7.015377 5.498639 4.095692 4.560847 2.224689 0.000000 2.391954 3.780084 2.424615 3.583578 1.470905 2.887814 4.741936 0.000000 2.720686 4.686007 3.728769 4.316655 2.505526 4.024048 5.720300 1.539227 0.000000 4.017836 2.430703 3.576194 2.733437 1.477942 3.706542 5.922041 2.521587 3.016139 0.000000 1.339382 3.361033 1.206464 4.696553 2.471889 3.821080 5.554405 1.538995 2.599054 3.185065 0.000000 4.767896 3.984333 3.772130 1.214377 1.372959 1.426447 3.577479 2.503449 3.480321 2.417417 3.593088 0.000000 4.229223 5.650120 4.961834 3.996344 2.988419 3.993160 5.459149 2.546316 1.530428 3.507878 3.944715 3.446448 0.000000 3.578765 1.365684 3.169843 4.063644 2.467359 4.702553 6.902284 3.037183 3.588758 1.486911 2.958382 3.609981 4.522843 0.000000 1.453550 4.572910 2.680895 7.028126 4.764981 6.139710 7.658084 3.745730 4.162263 5.100210 2.375133 5.959245 5.677751 4.315834 0.000000 2.392858 5.694723 4.157462 8.169198 5.879198 7.392997 8.891276 4.763260 4.726380 6.057500 3.638285 7.138405 6.205652 5.246511 1.516867 0.000000 3.372326 2.230669 3.658327 5.323543 3.536261 5.834322 7.991806 3.646695 3.819823 2.618449 3.276358 4.809633 4.946545 1.362642 3.871959 4.476247 0.000000 2.943138 5.538648 4.800599 8.182184 5.948832 7.821943 9.547136 5.009961 4.667941 5.776989 4.133653 7.296181 6.078116 4.889105 2.548246 1.538795 3.828306 0.000000 4.732734 5.024551 3.275499 3.536222 3.023345 1.395183 2.266182 3.123497 4.482002 4.411750 3.533398 2.553403 4.808494 5.051129 5.619396 6.969792 6.078569 7.646922 0.000000 6.207958 6.236983 5.164121 2.863584 3.608887 1.381075 1.305117 4.040836 4.931285 4.868267 5.086859 2.473688 4.535652 5.998605 7.360971 8.562400 7.133613 9.022475 2.224807 0.000000 3.877253 2.232891 3.832564 6.266648 4.513451 6.625372 8.725569 4.615182 5.032696 3.718141 3.827778 5.724042 6.267717 2.241675 3.860680 4.494254 1.433691 3.959857 6.640129 7.983753 0.000000 4.287950 1.358780 3.466196 5.762956 4.254260 6.096563 8.147622 4.630964 5.412237 3.584370 3.836751 5.267238 6.566118 2.195386 4.297444 5.268062 2.230672 5.045064 6.034282 7.458051 1.359852 0.000000 5.825837 6.371868 4.492445 4.393502 4.274140 2.190734 1.384814 4.277675 5.480601 5.686951 4.734508 3.591834 5.597994 6.406376 6.671437 7.977087 7.425915 8.768441 1.364792 2.142873 7.990304 7.370549 0.000000 4.320934 6.957980 6.277214 9.529793 7.329311 9.199351 10.866618 6.344767 5.781592 7.107173 5.572513 8.670371 7.068623 6.256977 3.882661 2.529091 5.103455 1.501573 9.047951 10.348873 5.213412 6.393073 10.120746 0.000000 5.028788 7.717564 7.129688 9.871851 7.768355 9.657647 11.303385 6.773149 5.923452 7.504839 6.269101 9.076944 7.012485 6.834821 4.894530 3.585281 5.692946 2.515147 9.649047 10.722271 6.048492 7.286545 10.688489 1.331029 0.000000 2.936877 4.623787 2.755321 3.717515 2.070962 2.378479 3.872056 1.091594 2.130766 3.409234 2.090419 2.555396 2.749901 4.044084 4.211415 5.264291 4.715099 5.740269 2.448857 3.357254 5.600487 5.505275 3.404983 7.031894 7.448774 0.000000 2.772556 4.338648 3.971602 4.679497 2.826904 4.783138 6.653029 2.173909 1.092589 2.781060 2.863842 3.986224 2.174618 3.091247 4.085707 4.484661 3.041257 4.093924 5.268343 5.784736 4.344006 4.925600 6.378013 5.175243 5.283051 3.044919 0.000000 2.473021 5.412381 3.957033 5.288772 3.416249 4.646184 6.083479 2.136970 1.091539 4.026267 2.772496 4.358812 2.164747 4.386307 3.831325 4.188636 4.404213 4.298104 4.870577 5.481824 5.489107 5.970694 5.747058 5.289343 5.396095 2.424995 1.741667 0.000000 5.036896 2.634881 4.268364 2.281872 2.072717 3.805908 5.972316 3.408169 3.991200 1.088573 4.090070 2.427834 4.224181 2.126672 6.057000 7.078316 3.364798 6.792721 4.644608 4.852745 4.285103 3.907313 5.858941 8.123709 8.526706 4.139218 3.812644 5.033020 0.000000 4.271603 3.318892 4.350927 3.171989 2.126250 4.296737 6.434134 2.829812 2.728590 1.093136 3.703584 2.995711 2.986115 2.114227 5.454287 6.186136 2.801111 5.711138 5.137096 5.311450 4.126252 4.300558 6.340458 6.905618 7.115143 3.739619 2.297169 3.775813 1.755138 0.000000 4.605313 6.237997 5.147276 4.068165 3.312404 3.612684 4.695888 2.792734 2.177320 4.176603 4.218415 3.449612 1.094332 5.249856 6.039622 6.652941 5.791163 6.744756 4.387069 3.901074 7.036390 7.210387 4.948357 7.748950 7.728272 2.548320 3.085080 2.525526 4.803707 3.848686 0.000000 4.797247 5.340763 5.180561 3.218880 2.703630 3.790718 5.418200 2.837229 2.188872 2.988950 4.301240 2.959733 1.092897 4.232692 6.230514 6.869087 4.844040 6.637483 4.838183 4.314570 6.196450 6.383411 5.681383 7.691505 7.666312 3.161669 2.552767 3.085281 3.492079 2.398772 1.763462 0.000000 4.792334 6.448975 5.854805 4.943244 4.004032 5.066540 6.414748 3.495129 2.171412 4.303639 4.758042 4.501634 1.092344 5.222180 6.194865 6.480653 5.436456 6.199139 5.873251 5.514839 6.802807 7.269909 6.608282 6.992013 6.731074 3.733995 2.512980 2.498860 5.026825 3.579317 1.766026 1.765309 0.000000 2.076796 5.139135 2.717791 7.339150 5.157593 6.136726 7.400592 4.095574 4.712048 5.727603 2.690998 6.201907 6.161357 5.050830 1.092411 2.178851 4.801280 3.507079 5.392467 7.290029 4.716173 4.923908 6.300655 4.700499 5.720702 4.303705 4.848720 4.299962 6.630567 6.183318 6.345795 6.758312 6.748827 0.000000 2.071817 3.870016 2.558458 6.953932 4.754942 6.281873 7.949095 4.032817 4.611807 4.874769 2.583065 5.968262 6.124611 3.842165 1.092512 2.178651 3.357765 2.794732 5.784742 7.587395 3.014475 3.374384 6.935994 4.191246 5.300289 4.638622 4.385728 4.510409 5.738537 5.344778 6.573609 6.513143 6.702537 1.772145 0.000000 2.625633 6.441158 4.596133 8.391983 6.131150 7.458654 8.781317 4.848565 4.635172 6.473498 3.925866 7.322424 6.014124 5.874739 2.146445 1.094548 5.198966 2.168339 7.037533 8.516390 5.421616 6.173643 7.923274 2.775165 3.536215 5.189457 4.552496 3.880491 7.531202 6.512892 6.355911 6.813732 6.198005 2.509868 3.072560 0.000000 3.334066 6.292974 4.771381 9.076684 6.792868 8.234761 9.669237 5.725269 5.799596 6.955670 4.469829 8.034578 7.287663 6.020816 2.124804 1.096055 5.209455 2.172098 7.689889 9.419608 4.955792 5.681738 8.663055 2.765853 3.974133 6.183948 5.556505 5.260526 7.936632 7.155227 7.706711 7.938816 7.575237 2.462022 2.526358 1.758459 0.000000 3.424835 3.270364 4.286047 5.732038 3.923204 6.265491 8.387697 3.812860 3.542802 3.028905 3.630376 5.226713 4.621828 2.179907 4.033675 4.315471 1.078126 3.401047 6.598742 7.493794 2.256442 3.277582 7.904714 4.511197 4.899537 4.891026 2.570389 4.039973 3.875862 2.817100 5.565183 4.616473 4.909940 5.053935 3.740979 4.920279 5.136851 0.000000 3.301244 4.997021 4.743697 8.157834 5.975248 7.964833 9.809840 5.257553 5.107144 5.617317 4.273432 7.339143 6.536707 4.508288 2.754148 2.153865 3.336211 1.097862 7.792124 9.240585 3.151305 4.297338 8.993216 2.135035 3.216003 6.087251 4.430575 4.940585 6.549311 5.649253 7.263475 6.946232 6.746265 3.754511 2.550799 3.061944 2.508033 3.082171 0.000000 2.598430 5.192324 4.581371 7.398158 5.221662 7.171372 8.947910 4.298128 3.741469 5.016758 3.714676 6.562631 5.084884 4.320295 2.784315 2.162093 3.326925 1.093293 7.162103 8.329297 3.849511 4.938319 8.295846 2.140329 2.645486 5.085892 3.086230 3.443025 6.060082 4.816555 5.818197 5.632547 5.156114 3.798912 3.105227 2.513947 3.069395 2.710120 1.759128 0.000000 4.065352 4.331575 2.324462 3.940145 2.907698 2.162653 3.327325 2.890669 4.386221 4.174689 2.838812 2.873908 5.038947 4.503193 4.777374 6.201869 5.443775 6.927462 1.077091 3.248120 5.836982 5.199434 2.245420 8.363119 9.075132 2.455901 5.040065 4.729190 4.510200 5.003818 4.798215 5.122340 6.092721 4.527504 4.849604 6.381006 6.849599 6.048138 6.995659 6.551073 0.000000 6.855066 6.688809 5.968058 2.721651 3.974338 2.146899 2.136258 4.552140 5.203967 5.045495 5.777213 2.740580 4.512136 6.335844 8.097092 9.228569 7.485540 9.552776 3.250041 1.078323 8.446618 7.971742 3.198465 10.839877 11.111315 3.990822 6.004364 5.842632 4.913325 5.332636 3.896330 4.123391 5.396789 8.124892 8.316158 9.169234 10.140956 7.771919 9.775731 8.773981 4.222985 0.000000 4.342164 3.272217 4.578605 7.333000 5.521392 7.628296 9.692516 5.471331 5.760638 4.744346 4.558074 6.766511 7.056163 3.288650 4.029739 4.368422 2.258948 3.693186 7.570761 8.990726 1.078177 2.180651 8.903170 4.759101 5.667506 6.442920 5.008184 6.081275 5.335322 5.049561 7.850978 7.065844 7.495849 4.914767 3.148862 5.377068 4.649490 2.744561 2.699718 3.823518 6.721065 9.474499 0.000000 5.036072 2.071302 3.919008 6.381696 5.031680 6.618978 8.557614 5.446071 6.364933 4.478530 4.537664 5.908893 7.522896 3.189265 4.837288 5.860541 3.299906 5.778020 6.414966 7.964320 2.241854 1.076852 7.696842 7.096511 8.085791 6.221008 5.949506 6.888877 4.659637 5.281151 8.099823 7.330291 8.273967 5.307386 3.827416 6.811532 6.114439 4.331107 4.967063 5.812686 5.521384 8.536665 2.743969 0.000000 6.282385 7.054755 4.917236 5.444779 5.195376 3.246793 2.152820 5.053896 6.270950 6.606021 5.277672 4.621692 6.493262 7.190128 6.955685 8.260392 8.145567 9.202184 2.196821 3.165163 8.591007 7.941889 1.078837 10.530841 11.160821 4.151055 7.178037 6.404803 6.813645 7.294399 5.809860 6.668372 7.474203 6.425117 7.250806 8.174098 8.847194 8.649983 9.444164 8.829937 2.764807 4.184375 9.447166 8.174291 0.000000 4.997040 7.531163 6.804615 10.387160 8.154423 9.975632 11.605473 7.172989 6.742458 7.945994 6.241670 9.498121 8.079380 6.981625 4.269723 2.863977 5.808272 2.206537 9.713384 11.153710 5.677067 6.813334 10.771957 1.089643 2.089592 7.828159 6.170165 6.229173 8.940539 7.829573 8.723297 8.703030 8.045186 4.958943 4.491785 3.189867 2.661812 5.334679 2.550695 3.092486 8.958865 11.703302 5.071047 7.389471 11.105781 0.000000 6.073376 8.760287 8.180355 10.930467 8.843431 10.715709 12.322901 7.835597 6.942576 8.564804 7.333232 10.144992 7.966620 7.888801 5.860957 4.469069 6.716208 3.502993 10.698451 11.757773 7.013794 8.275212 11.711646 2.113358 1.084207 8.483647 6.313185 6.375508 9.577675 8.141037 8.667572 8.637977 7.605198 6.626954 6.267885 4.351359 4.689311 5.908010 4.126173 3.726926 10.127621 12.135537 6.546886 9.042860 12.160144 2.430597 0.000000 4.815234 7.464237 6.952681 9.213196 7.208043 9.104561 10.758415 6.242822 5.216637 6.932209 5.975246 8.474589 6.165643 6.439875 5.000242 3.888027 5.382592 2.778227 9.228163 10.109318 5.986641 7.209251 10.257750 2.112101 1.086345 6.926060 4.555128 4.732036 7.949977 6.425342 6.917981 6.811565 5.790157 5.871578 5.453685 3.747653 4.519771 4.478218 3.529689 2.454107 8.750348 10.417320 5.771506 8.102015 10.804725 3.069370 1.848561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621233 0.1357410 0.1250868 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 8.11D-07 NBFU= 687 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= 705 704 704 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25970659583 -1165.25970659550 0.000000000330 -1165.25970660 2 1.160503373734e+03 -7.358634779622e+03 2.711663232676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0720 244.45 0.0341 0.000 92 93 0.66332 92 94 0.16567 -1165.07331413 2 Singlet-A 5.1928 238.76 0.0030 0.000 91 93 0.16608 92 93 -0.19078 92 94 0.63596 3 Singlet-A 5.2425 236.50 0.1268 0.000 91 93 0.63974 91 95 0.10196 91 97 0.11756 92 94 -0.18835 4 Singlet-A 5.3060 233.67 0.0132 0.000 91 94 0.65298 91 97 -0.14326 5 Singlet-A 5.5650 222.79 0.0091 0.000 85 93 0.11420 85 94 -0.13693 85 97 0.10088 86 93 -0.11452 86 94 0.15912 86 97 -0.10873 88 93 -0.11709 88 94 -0.24399 90 93 0.51231 90 94 -0.12310 90 97 0.12525 6 Singlet-A 5.6045 221.22 0.0199 0.000 85 93 -0.10588 85 94 0.12180 86 93 0.11103 86 94 -0.12418 88 93 -0.39319 88 94 -0.15382 90 93 0.11789 90 94 0.43017 91 93 -0.10022 7 Singlet-A 5.6944 217.73 0.0166 0.000 84 93 -0.15950 84 94 -0.12715 87 93 0.13637 87 94 0.10835 88 93 0.18679 88 94 0.16316 90 93 0.17882 90 94 0.19101 91 95 0.40574 91 96 0.18821 91 97 -0.12567 92 95 -0.11906 8 Singlet-A 5.7154 216.93 0.0151 0.000 84 93 0.13389 84 94 0.11814 87 93 -0.14215 87 94 -0.10921 88 93 -0.15849 88 94 -0.12415 90 93 -0.16148 90 94 -0.10768 91 93 -0.13144 91 95 0.41283 91 96 0.18875 91 97 -0.14863 92 95 0.21364 92 97 0.10492 9 Singlet-A 5.7336 216.24 0.0013 0.000 87 93 0.10215 88 93 0.12313 90 93 0.10595 92 95 0.51416 92 96 0.29452 92 99 -0.17599 10 Singlet-A 5.8243 212.87 0.0048 0.000 92 95 0.11768 92 96 -0.34235 92 97 0.54715 92 98 -0.12454 92 99 0.16801 PT26667.300S Wed Jan 19 10:25:29 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Electronic spectrum pefurazoate CONF828 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597066 RMSD=4.322e-09 PG=C01 [X(C18H23N3O4)] 0 0.6855944231 -1.7872619547 0.4116029149 0 -2.52214038 0.0794608817 -1.447684257 0 0.3980423832 -0.7960421147 -1.5873083419 0 -0.4364139142 3.8614818018 -0.5359376463 0 -0.1783355346 1.6193784173 -0.1474552053 0 1.500335792 2.8802421782 -1.252214606 0 3.4114729013 3.7900120359 -1.9371339247 0 0.7559958777 0.6031042575 0.3602588046 0 0.7354421342 0.49266111 1.8953811878 0 -1.5913001575 1.5202978218 0.2744774116 0 0.5668304274 -0.7244978174 -0.3948540322 0 0.223224424 2.8451691335 -0.6177787421 0 1.0404013663 1.8306006143 2.572969942 0 -2.2192596946 0.2330241563 -0.1248937924 0 0.5307455739 -3.0921355331 -0.2097947983 0 0.5181376111 -4.1231861314 0.9027077333 0 -2.5630781863 -0.8944755808 0.5587194757 0 -0.6729697302 -3.9576185593 1.8627805976 0 2.0894528394 1.9583061312 -2.1179567793 0 2.3453483515 3.971682007 -1.2065834762 0 -3.1046026344 -1.8072515198 -0.4051592494 0 -3.0485706213 -1.1636845029 -1.6017714158 0 3.255979296 2.5427304339 -2.5183577129 0 -0.7013533518 -5.0106110222 2.9328853416 0 -0.6167695188 -4.7761037625 4.2403603818 0 1.7599095573 0.9256240065 0.0779182771 0 -0.2246192122 0.0948339989 2.2326726372 0 1.4813535526 -0.2519054082 2.1794492695 0 -2.1152598035 2.356287323 -0.1855007861 0 -1.6804472238 1.6411780757 1.3572460602 0 2.0163640651 2.2149540448 2.2609884621 0 0.2951238646 2.5922251899 2.330249669 0 1.0593832987 1.7169805225 3.6592224598 0 1.3591255414 -3.2450440341 -0.9053292875 0 -0.4015547208 -3.0881018501 -0.7793405766 0 1.4557347206 -4.0658888617 1.4645480057 0 0.4878261742 -5.1153533324 0.4379251036 0 -2.4367245225 -1.0600934265 1.6165286282 0 -1.5998593075 -4.0069225898 1.2764824308 0 -0.6372196966 -2.9625991258 2.3143860175 0 1.601403349 1.0319541216 -2.3705543344 0 2.1017085947 4.8406830143 -0.6164499836 0 -3.4882880169 -2.7991605903 -0.2280516984 0 -3.3322330497 -1.435893994 -2.6042922855 0 3.9902955961 2.1475867666 -3.2028501476 0 -0.7858590881 -6.0396609634 2.5846958216 0 -0.6355907615 -5.5807078452 4.966833761 0 -0.5270544942 -3.7662331192 4.6305637797 Gaussian 16 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF828/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 CONF828 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 2321.2671441472 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 -0.0586775308 0.000000 4.151044 0.000000 2.249633 3.051797 0.000000 5.836527 4.414206 4.847084 0.000000 3.558668 3.091175 2.870478 2.290098 0.000000 5.021722 4.905395 3.852584 2.286238 2.372384 0.000000 6.637241 7.015377 5.498639 4.095692 4.560847 2.224689 0.000000 2.391954 3.780084 2.424615 3.583578 1.470905 2.887814 4.741936 0.000000 2.720686 4.686007 3.728769 4.316655 2.505526 4.024048 5.720300 1.539227 0.000000 4.017836 2.430703 3.576194 2.733437 1.477942 3.706542 5.922041 2.521587 3.016139 0.000000 1.339382 3.361033 1.206464 4.696553 2.471889 3.821080 5.554405 1.538995 2.599054 3.185065 0.000000 4.767896 3.984333 3.772130 1.214377 1.372959 1.426447 3.577479 2.503449 3.480321 2.417417 3.593088 0.000000 4.229223 5.650120 4.961834 3.996344 2.988419 3.993160 5.459149 2.546316 1.530428 3.507878 3.944715 3.446448 0.000000 3.578765 1.365684 3.169843 4.063644 2.467359 4.702553 6.902284 3.037183 3.588758 1.486911 2.958382 3.609981 4.522843 0.000000 1.453550 4.572910 2.680895 7.028126 4.764981 6.139710 7.658084 3.745730 4.162263 5.100210 2.375133 5.959245 5.677751 4.315834 0.000000 2.392858 5.694723 4.157462 8.169198 5.879198 7.392997 8.891276 4.763260 4.726380 6.057500 3.638285 7.138405 6.205652 5.246511 1.516867 0.000000 3.372326 2.230669 3.658327 5.323543 3.536261 5.834322 7.991806 3.646695 3.819823 2.618449 3.276358 4.809633 4.946545 1.362642 3.871959 4.476247 0.000000 2.943138 5.538648 4.800599 8.182184 5.948832 7.821943 9.547136 5.009961 4.667941 5.776989 4.133653 7.296181 6.078116 4.889105 2.548246 1.538795 3.828306 0.000000 4.732734 5.024551 3.275499 3.536222 3.023345 1.395183 2.266182 3.123497 4.482002 4.411750 3.533398 2.553403 4.808494 5.051129 5.619396 6.969792 6.078569 7.646922 0.000000 6.207958 6.236983 5.164121 2.863584 3.608887 1.381075 1.305117 4.040836 4.931285 4.868267 5.086859 2.473688 4.535652 5.998605 7.360971 8.562400 7.133613 9.022475 2.224807 0.000000 3.877253 2.232891 3.832564 6.266648 4.513451 6.625372 8.725569 4.615182 5.032696 3.718141 3.827778 5.724042 6.267717 2.241675 3.860680 4.494254 1.433691 3.959857 6.640129 7.983753 0.000000 4.287950 1.358780 3.466196 5.762956 4.254260 6.096563 8.147622 4.630964 5.412237 3.584370 3.836751 5.267238 6.566118 2.195386 4.297444 5.268062 2.230672 5.045064 6.034282 7.458051 1.359852 0.000000 5.825837 6.371868 4.492445 4.393502 4.274140 2.190734 1.384814 4.277675 5.480601 5.686951 4.734508 3.591834 5.597994 6.406376 6.671437 7.977087 7.425915 8.768441 1.364792 2.142873 7.990304 7.370549 0.000000 4.320934 6.957980 6.277214 9.529793 7.329311 9.199351 10.866618 6.344767 5.781592 7.107173 5.572513 8.670371 7.068623 6.256977 3.882661 2.529091 5.103455 1.501573 9.047951 10.348873 5.213412 6.393073 10.120746 0.000000 5.028788 7.717564 7.129688 9.871851 7.768355 9.657647 11.303385 6.773149 5.923452 7.504839 6.269101 9.076944 7.012485 6.834821 4.894530 3.585281 5.692946 2.515147 9.649047 10.722271 6.048492 7.286545 10.688489 1.331029 0.000000 2.936877 4.623787 2.755321 3.717515 2.070962 2.378479 3.872056 1.091594 2.130766 3.409234 2.090419 2.555396 2.749901 4.044084 4.211415 5.264291 4.715099 5.740269 2.448857 3.357254 5.600487 5.505275 3.404983 7.031894 7.448774 0.000000 2.772556 4.338648 3.971602 4.679497 2.826904 4.783138 6.653029 2.173909 1.092589 2.781060 2.863842 3.986224 2.174618 3.091247 4.085707 4.484661 3.041257 4.093924 5.268343 5.784736 4.344006 4.925600 6.378013 5.175243 5.283051 3.044919 0.000000 2.473021 5.412381 3.957033 5.288772 3.416249 4.646184 6.083479 2.136970 1.091539 4.026267 2.772496 4.358812 2.164747 4.386307 3.831325 4.188636 4.404213 4.298104 4.870577 5.481824 5.489107 5.970694 5.747058 5.289343 5.396095 2.424995 1.741667 0.000000 5.036896 2.634881 4.268364 2.281872 2.072717 3.805908 5.972316 3.408169 3.991200 1.088573 4.090070 2.427834 4.224181 2.126672 6.057000 7.078316 3.364798 6.792721 4.644608 4.852745 4.285103 3.907313 5.858941 8.123709 8.526706 4.139218 3.812644 5.033020 0.000000 4.271603 3.318892 4.350927 3.171989 2.126250 4.296737 6.434134 2.829812 2.728590 1.093136 3.703584 2.995711 2.986115 2.114227 5.454287 6.186136 2.801111 5.711138 5.137096 5.311450 4.126252 4.300558 6.340458 6.905618 7.115143 3.739619 2.297169 3.775813 1.755138 0.000000 4.605313 6.237997 5.147276 4.068165 3.312404 3.612684 4.695888 2.792734 2.177320 4.176603 4.218415 3.449612 1.094332 5.249856 6.039622 6.652941 5.791163 6.744756 4.387069 3.901074 7.036390 7.210387 4.948357 7.748950 7.728272 2.548320 3.085080 2.525526 4.803707 3.848686 0.000000 4.797247 5.340763 5.180561 3.218880 2.703630 3.790718 5.418200 2.837229 2.188872 2.988950 4.301240 2.959733 1.092897 4.232692 6.230514 6.869087 4.844040 6.637483 4.838183 4.314570 6.196450 6.383411 5.681383 7.691505 7.666312 3.161669 2.552767 3.085281 3.492079 2.398772 1.763462 0.000000 4.792334 6.448975 5.854805 4.943244 4.004032 5.066540 6.414748 3.495129 2.171412 4.303639 4.758042 4.501634 1.092344 5.222180 6.194865 6.480653 5.436456 6.199139 5.873251 5.514839 6.802807 7.269909 6.608282 6.992013 6.731074 3.733995 2.512980 2.498860 5.026825 3.579317 1.766026 1.765309 0.000000 2.076796 5.139135 2.717791 7.339150 5.157593 6.136726 7.400592 4.095574 4.712048 5.727603 2.690998 6.201907 6.161357 5.050830 1.092411 2.178851 4.801280 3.507079 5.392467 7.290029 4.716173 4.923908 6.300655 4.700499 5.720702 4.303705 4.848720 4.299962 6.630567 6.183318 6.345795 6.758312 6.748827 0.000000 2.071817 3.870016 2.558458 6.953932 4.754942 6.281873 7.949095 4.032817 4.611807 4.874769 2.583065 5.968262 6.124611 3.842165 1.092512 2.178651 3.357765 2.794732 5.784742 7.587395 3.014475 3.374384 6.935994 4.191246 5.300289 4.638622 4.385728 4.510409 5.738537 5.344778 6.573609 6.513143 6.702537 1.772145 0.000000 2.625633 6.441158 4.596133 8.391983 6.131150 7.458654 8.781317 4.848565 4.635172 6.473498 3.925866 7.322424 6.014124 5.874739 2.146445 1.094548 5.198966 2.168339 7.037533 8.516390 5.421616 6.173643 7.923274 2.775165 3.536215 5.189457 4.552496 3.880491 7.531202 6.512892 6.355911 6.813732 6.198005 2.509868 3.072560 0.000000 3.334066 6.292974 4.771381 9.076684 6.792868 8.234761 9.669237 5.725269 5.799596 6.955670 4.469829 8.034578 7.287663 6.020816 2.124804 1.096055 5.209455 2.172098 7.689889 9.419608 4.955792 5.681738 8.663055 2.765853 3.974133 6.183948 5.556505 5.260526 7.936632 7.155227 7.706711 7.938816 7.575237 2.462022 2.526358 1.758459 0.000000 3.424835 3.270364 4.286047 5.732038 3.923204 6.265491 8.387697 3.812860 3.542802 3.028905 3.630376 5.226713 4.621828 2.179907 4.033675 4.315471 1.078126 3.401047 6.598742 7.493794 2.256442 3.277582 7.904714 4.511197 4.899537 4.891026 2.570389 4.039973 3.875862 2.817100 5.565183 4.616473 4.909940 5.053935 3.740979 4.920279 5.136851 0.000000 3.301244 4.997021 4.743697 8.157834 5.975248 7.964833 9.809840 5.257553 5.107144 5.617317 4.273432 7.339143 6.536707 4.508288 2.754148 2.153865 3.336211 1.097862 7.792124 9.240585 3.151305 4.297338 8.993216 2.135035 3.216003 6.087251 4.430575 4.940585 6.549311 5.649253 7.263475 6.946232 6.746265 3.754511 2.550799 3.061944 2.508033 3.082171 0.000000 2.598430 5.192324 4.581371 7.398158 5.221662 7.171372 8.947910 4.298128 3.741469 5.016758 3.714676 6.562631 5.084884 4.320295 2.784315 2.162093 3.326925 1.093293 7.162103 8.329297 3.849511 4.938319 8.295846 2.140329 2.645486 5.085892 3.086230 3.443025 6.060082 4.816555 5.818197 5.632547 5.156114 3.798912 3.105227 2.513947 3.069395 2.710120 1.759128 0.000000 4.065352 4.331575 2.324462 3.940145 2.907698 2.162653 3.327325 2.890669 4.386221 4.174689 2.838812 2.873908 5.038947 4.503193 4.777374 6.201869 5.443775 6.927462 1.077091 3.248120 5.836982 5.199434 2.245420 8.363119 9.075132 2.455901 5.040065 4.729190 4.510200 5.003818 4.798215 5.122340 6.092721 4.527504 4.849604 6.381006 6.849599 6.048138 6.995659 6.551073 0.000000 6.855066 6.688809 5.968058 2.721651 3.974338 2.146899 2.136258 4.552140 5.203967 5.045495 5.777213 2.740580 4.512136 6.335844 8.097092 9.228569 7.485540 9.552776 3.250041 1.078323 8.446618 7.971742 3.198465 10.839877 11.111315 3.990822 6.004364 5.842632 4.913325 5.332636 3.896330 4.123391 5.396789 8.124892 8.316158 9.169234 10.140956 7.771919 9.775731 8.773981 4.222985 0.000000 4.342164 3.272217 4.578605 7.333000 5.521392 7.628296 9.692516 5.471331 5.760638 4.744346 4.558074 6.766511 7.056163 3.288650 4.029739 4.368422 2.258948 3.693186 7.570761 8.990726 1.078177 2.180651 8.903170 4.759101 5.667506 6.442920 5.008184 6.081275 5.335322 5.049561 7.850978 7.065844 7.495849 4.914767 3.148862 5.377068 4.649490 2.744561 2.699718 3.823518 6.721065 9.474499 0.000000 5.036072 2.071302 3.919008 6.381696 5.031680 6.618978 8.557614 5.446071 6.364933 4.478530 4.537664 5.908893 7.522896 3.189265 4.837288 5.860541 3.299906 5.778020 6.414966 7.964320 2.241854 1.076852 7.696842 7.096511 8.085791 6.221008 5.949506 6.888877 4.659637 5.281151 8.099823 7.330291 8.273967 5.307386 3.827416 6.811532 6.114439 4.331107 4.967063 5.812686 5.521384 8.536665 2.743969 0.000000 6.282385 7.054755 4.917236 5.444779 5.195376 3.246793 2.152820 5.053896 6.270950 6.606021 5.277672 4.621692 6.493262 7.190128 6.955685 8.260392 8.145567 9.202184 2.196821 3.165163 8.591007 7.941889 1.078837 10.530841 11.160821 4.151055 7.178037 6.404803 6.813645 7.294399 5.809860 6.668372 7.474203 6.425117 7.250806 8.174098 8.847194 8.649983 9.444164 8.829937 2.764807 4.184375 9.447166 8.174291 0.000000 4.997040 7.531163 6.804615 10.387160 8.154423 9.975632 11.605473 7.172989 6.742458 7.945994 6.241670 9.498121 8.079380 6.981625 4.269723 2.863977 5.808272 2.206537 9.713384 11.153710 5.677067 6.813334 10.771957 1.089643 2.089592 7.828159 6.170165 6.229173 8.940539 7.829573 8.723297 8.703030 8.045186 4.958943 4.491785 3.189867 2.661812 5.334679 2.550695 3.092486 8.958865 11.703302 5.071047 7.389471 11.105781 0.000000 6.073376 8.760287 8.180355 10.930467 8.843431 10.715709 12.322901 7.835597 6.942576 8.564804 7.333232 10.144992 7.966620 7.888801 5.860957 4.469069 6.716208 3.502993 10.698451 11.757773 7.013794 8.275212 11.711646 2.113358 1.084207 8.483647 6.313185 6.375508 9.577675 8.141037 8.667572 8.637977 7.605198 6.626954 6.267885 4.351359 4.689311 5.908010 4.126173 3.726926 10.127621 12.135537 6.546886 9.042860 12.160144 2.430597 0.000000 4.815234 7.464237 6.952681 9.213196 7.208043 9.104561 10.758415 6.242822 5.216637 6.932209 5.975246 8.474589 6.165643 6.439875 5.000242 3.888027 5.382592 2.778227 9.228163 10.109318 5.986641 7.209251 10.257750 2.112101 1.086345 6.926060 4.555128 4.732036 7.949977 6.425342 6.917981 6.811565 5.790157 5.871578 5.453685 3.747653 4.519771 4.478218 3.529689 2.454107 8.750348 10.417320 5.771506 8.102015 10.804725 3.069370 1.848561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621233 0.1357410 0.1250868 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= 1.63D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.45D-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= 1311 1311 1311 1311 1311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26594895922 -1165.34033240770 -0.074383448486 -1165.34026289492 0.000069512784 -1165.34063553885 -0.000372643925 -1165.34071987518 -0.000084336332 -1165.34072691736 -0.000007042178 -1165.34072743049 -0.000000513137 -1165.34072748195 -0.000000051457 -1165.34072748783 -0.000000005876 -1165.34072748892 -0.000000001096 -1165.34072748889 0.000000000028 -1165.34072749 11 1.160149965671e+03 -7.358739427259e+03 2.712040267483e+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. PT20873.700S Wed Jan 19 11:09:04 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Single Point pefurazoate CONF828 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3407275 RMSD=5.356e-09 Dipole=-0.7055351,-2.4990083,1.3658645 Quadrupole=-1.0563669,-3.6217913,4.6781582,-4.6086607,4.3298191,9.6804529 PG=C01 [X(C18H23N3O4)] 0 0.6855944231 -1.7872619547 0.4116029149 0 -2.52214038 0.0794608817 -1.447684257 0 0.3980423832 -0.7960421147 -1.5873083419 0 -0.4364139142 3.8614818018 -0.5359376463 0 -0.1783355346 1.6193784173 -0.1474552053 0 1.500335792 2.8802421782 -1.252214606 0 3.4114729013 3.7900120359 -1.9371339247 0 0.7559958777 0.6031042575 0.3602588046 0 0.7354421342 0.49266111 1.8953811878 0 -1.5913001575 1.5202978218 0.2744774116 0 0.5668304274 -0.7244978174 -0.3948540322 0 0.223224424 2.8451691335 -0.6177787421 0 1.0404013663 1.8306006143 2.572969942 0 -2.2192596946 0.2330241563 -0.1248937924 0 0.5307455739 -3.0921355331 -0.2097947983 0 0.5181376111 -4.1231861314 0.9027077333 0 -2.5630781863 -0.8944755808 0.5587194757 0 -0.6729697302 -3.9576185593 1.8627805976 0 2.0894528394 1.9583061312 -2.1179567793 0 2.3453483515 3.971682007 -1.2065834762 0 -3.1046026344 -1.8072515198 -0.4051592494 0 -3.0485706213 -1.1636845029 -1.6017714158 0 3.255979296 2.5427304339 -2.5183577129 0 -0.7013533518 -5.0106110222 2.9328853416 0 -0.6167695188 -4.7761037625 4.2403603818 0 1.7599095573 0.9256240065 0.0779182771 0 -0.2246192122 0.0948339989 2.2326726372 0 1.4813535526 -0.2519054082 2.1794492695 0 -2.1152598035 2.356287323 -0.1855007861 0 -1.6804472238 1.6411780757 1.3572460602 0 2.0163640651 2.2149540448 2.2609884621 0 0.2951238646 2.5922251899 2.330249669 0 1.0593832987 1.7169805225 3.6592224598 0 1.3591255414 -3.2450440341 -0.9053292875 0 -0.4015547208 -3.0881018501 -0.7793405766 0 1.4557347206 -4.0658888617 1.4645480057 0 0.4878261742 -5.1153533324 0.4379251036 0 -2.4367245225 -1.0600934265 1.6165286282 0 -1.5998593075 -4.0069225898 1.2764824308 0 -0.6372196966 -2.9625991258 2.3143860175 0 1.601403349 1.0319541216 -2.3705543344 0 2.1017085947 4.8406830143 -0.6164499836 0 -3.4882880169 -2.7991605903 -0.2280516984 0 -3.3322330497 -1.435893994 -2.6042922855 0 3.9902955961 2.1475867666 -3.2028501476 0 -0.7858590881 -6.0396609634 2.5846958216 0 -0.6355907615 -5.5807078452 4.966833761 0 -0.5270544942 -3.7662331192 4.6305637797