Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF237 gas EM64L-G16RevC.01 23-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-3045895/Gau-19518.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045895/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF237/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 CONF237 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 1.3258 1.4328 1.3481 1.3436 1.1996 1.2047 1.4573 1.4626 1.3657 1.415 1.3773 1.3714 1.2944 1.3697 1.5311 1.529 1.0934 1.5211 1.092 1.0899 1.4828 1.0883 1.0929 1.0909 1.0894 1.0919 1.3556 1.5172 1.0906 1.0904 1.5306 1.0923 1.0931 1.4258 1.0778 1.4964 1.0938 1.094 1.3572 1.0756 1.078 1.3528 1.0769 1.0775 1.0779 1.3263 1.087 1.0814 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0478 107.5962 116.6132 123.2289 115.9116 123.7696 129.1779 106.4286 105.7715 113.0489 113.5304 107.5017 111.3234 105.9298 104.7802 112.3957 111.1435 107.4151 110.6929 109.6372 105.2459 113.2021 107.8115 110.6304 110.1553 108.6138 106.1978 124.8035 111.977 123.0718 124.6391 119.4199 115.9378 112.839 110.4837 111.4152 107.1383 107.4371 107.2617 117.6265 109.8487 132.5229 112.3093 104.616 109.9669 110.3808 111.4563 107.806 111.1577 110.0432 109.7172 109.5839 109.1768 107.0689 106.3257 126.3845 127.287 112.8243 108.1898 110.1636 109.2505 109.9062 106.2758 105.3571 122.0683 132.5744 111.7181 122.1469 126.0968 105.6621 127.6096 126.7283 110.5659 116.6331 132.7969 110.6957 121.5004 127.8036 125.1659 115.8481 118.9838 121.6932 121.7301 116.5736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2.1441 177.8288 -82.3301 157.9325 42.4028 -179.918 -0.3621 0.2059 179.5667 -55.1015 72.9443 -171.6475 100.7588 -131.1954 -15.7872 -65.5333 172.3614 56.6377 136.8206 14.7153 -101.0085 -147.8868 32.7653 8.1281 -171.2198 32.6319 -147.9841 -137.0466 42.3375 -173.3647 6.7453 -1.6906 178.4194 172.3785 -5.5011 1.3117 -176.568 -0.3477 177.4304 -0.7829 179.4142 -54.7422 69.9481 -175.4194 176.0715 -59.2382 55.3943 62.7299 -172.5797 -57.9472 37.693 -146.5352 166.6238 -17.6044 -79.3155 96.4563 65.8699 -174.2187 -55.0904 -59.0681 60.8432 179.9716 -174.7411 -54.8297 64.2986 -77.0038 103.5629 43.7828 -135.6504 159.7066 -19.7267 0.3696 179.7984 179.8357 -0.7354 -173.7832 64.6305 -52.9279 -57.4615 -179.0478 63.3938 62.3089 -59.2774 -176.8359 -62.6106 176.4043 60.6239 59.2434 -61.7417 -177.522 176.2167 55.2317 -60.5487 -0.2355 179.8025 -179.6576 0.3804 122.0127 -57.4451 -117.608 62.9341 -1.3647 179.1775 1.5599 -178.6527 -178.5667 1.2207 0.02 -179.2014 179.9824 0.761 179.7965 0.4622 -0.7613 179.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2346.0445162237 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00347 0.00407 0.00466 0.00514 0.00644 0.00745 0.00834 0.01130 0.01351 0.01641 0.01738 0.01753 0.01945 0.02007 0.02142 0.02251 0.02301 0.02310 0.02416 0.02472 0.02530 0.02624 0.02638 0.02824 0.03043 0.03064 0.03076 0.03600 0.03700 0.04003 0.04092 0.04539 0.04875 0.04912 0.05015 0.05245 0.05468 0.05491 0.05525 0.05585 0.05641 0.05993 0.06459 0.06917 0.07279 0.08232 0.08431 0.09485 0.10066 0.11581 0.12059 0.12309 0.12930 0.13270 0.13732 0.15124 0.15960 0.15994 0.15998 0.15999 0.16000 0.16000 0.16003 0.16020 0.16039 0.16082 0.16143 0.20232 0.20894 0.20998 0.21883 0.22000 0.22074 0.22191 0.22883 0.22980 0.23223 0.23543 0.23770 0.24644 0.24930 0.25101 0.25226 0.25595 0.27530 0.28096 0.29559 0.29967 0.30458 0.30638 0.30879 0.32792 0.33483 0.34350 0.34367 0.34391 0.34459 0.34506 0.34549 0.34583 0.34660 0.34677 0.34765 0.34794 0.34835 0.34865 0.35011 0.35113 0.35153 0.35550 0.35820 0.36260 0.36270 0.36307 0.36368 0.36419 0.36556 0.37038 0.39175 0.40642 0.42128 0.44015 0.46744 0.47136 0.48514 0.48826 0.50282 0.52114 0.53100 0.54133 0.55549 0.59899 0.60427 0.62473 0.65397 1.02289 1.04723 -1.41652037e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53296 2.74770 2.58439 2.57340 2.27966 2.29396 2.78393 2.79511 2.59547 2.70164 2.62495 2.61827 2.46772 2.61702 2.90668 2.90451 2.06247 2.89025 2.06564 2.06249 2.80951 2.05646 2.06425 2.06590 2.06405 2.06831 2.57292 2.87605 2.06081 2.05881 2.91131 2.06688 2.06794 2.70946 2.03759 2.84244 2.07191 2.07134 2.57790 2.03311 2.03642 2.56791 2.03740 2.03535 2.03815 2.51520 2.05865 2.04892 2.05306 2.04377 1.87132 2.04978 2.15099 2.02153 2.15922 2.25403 1.85743 1.84642 1.97221 1.98343 1.86521 1.94165 1.86716 1.82203 1.95972 1.92176 1.86817 1.93713 1.93112 1.84107 1.97141 1.86317 1.92664 1.92358 1.90516 1.87104 2.17574 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0.00003 0.00001 0.00002 -0.00007 -0.00010 -0.00009 -0.00003 -0.00001 -0.00002 0.00007 0.00009 0.00008 0.00009 0.00013 -0.00002 0.00003 -0.00003 -0.00007 -0.00008 -0.00012 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00000 2.53296 2.74771 2.58440 2.57340 2.27966 2.29396 2.78393 2.79511 2.59546 2.70163 2.62494 2.61827 2.46773 2.61702 2.90667 2.90451 2.06247 2.89025 2.06564 2.06249 2.80951 2.05647 2.06425 2.06590 2.06405 2.06831 2.57291 2.87605 2.06081 2.05881 2.91131 2.06688 2.06794 2.70946 2.03759 2.84244 2.07191 2.07134 2.57790 2.03311 2.03642 2.56791 2.03740 2.03535 2.03814 2.51519 2.05865 2.04892 2.05306 2.04376 1.87132 2.04978 2.15097 2.02151 2.15923 2.25402 1.85743 1.84642 1.97219 1.98342 1.86521 1.94165 1.86718 1.82204 1.95972 1.92175 1.86817 1.93713 1.93113 1.84107 1.97142 1.86317 1.92664 1.92357 1.90517 1.87104 2.17574 1.95067 2.15450 2.17688 2.08629 2.01983 1.95507 1.93125 1.93819 1.88032 1.87580 1.88018 2.03767 1.91540 2.32992 1.93921 1.81700 1.89897 1.94789 1.95278 1.90256 1.95078 1.89971 1.90467 1.91767 1.91336 1.87606 1.86040 2.20064 2.22190 1.97262 1.88435 1.92020 1.90407 1.91840 1.86043 1.84189 2.11268 2.32856 1.94688 2.11981 2.21610 1.85003 2.22496 2.20819 1.92762 2.02498 2.33052 1.93164 2.11802 2.23351 2.18722 2.01639 2.07952 2.12360 2.12082 2.03875 0.02837 3.09940 -1.44086 2.74332 0.71655 3.11793 -0.00557 0.00368 3.13466 -0.95437 1.27954 -3.00345 1.80342 -2.24586 -0.24566 -1.13781 3.02853 1.00060 2.35914 0.24229 -1.78563 -2.59356 0.56867 0.16991 -2.95105 0.55565 -2.60544 -2.39302 0.72908 -3.01570 0.11613 -0.02976 3.10207 2.99825 -0.11534 0.02370 -3.08989 -0.00720 3.10450 -0.01266 3.13323 -0.98496 1.18295 -3.10744 3.04271 -1.07257 0.92022 1.06296 -3.05231 -1.05953 0.66874 -2.54241 2.91829 -0.29286 -1.35698 1.71506 1.08471 -3.09997 -1.01282 -1.07465 1.02385 3.11100 -3.11238 -1.01387 1.07327 -1.33744 1.78067 0.74485 -2.42022 2.79539 -0.36968 0.00524 3.12460 -3.11408 0.00528 -3.07874 1.08314 -0.95949 -1.05915 3.10274 1.06011 1.07809 -1.04321 -3.08584 -1.11497 3.06054 1.03671 0.99593 -1.11175 -3.13558 3.05399 0.94631 -1.07752 -0.00289 3.13825 -3.12190 0.01924 2.13659 -0.99315 -2.05016 1.10328 -0.01608 3.13737 0.02676 -3.11948 -3.10332 0.03362 -0.00049 -3.12893 3.14155 0.01311 3.14031 0.00561 -0.01353 3.13495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000343 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.690774e-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 1.3404 1.454 1.3676 1.3618 1.2063 1.2139 1.4732 1.4791 1.3735 1.4296 1.3891 1.3855 1.3059 1.3849 1.5382 1.537 1.0914 1.5295 1.0931 1.0914 1.4867 1.0882 1.0924 1.0932 1.0922 1.0945 1.3615 1.5219 1.0905 1.0895 1.5406 1.0937 1.0943 1.4338 1.0782 1.5042 1.0964 1.0961 1.3642 1.0759 1.0776 1.3589 1.0781 1.0771 1.0785 1.331 1.0894 1.0842 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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109.9162 106.5946 105.5327 121.0479 133.4163 111.5484 121.4561 126.9732 105.999 127.4811 126.52 110.4445 116.0228 133.5289 110.6744 121.354 127.9711 125.3184 115.5307 119.1475 121.6732 121.5138 116.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.6222 177.5791 -82.5544 157.1817 41.056 178.6448 -0.3185 0.2073 179.6014 -54.6836 73.3115 -172.0859 103.3323 -128.6726 -14.07 -65.1898 173.5228 57.3314 135.1646 13.8773 -102.3141 -148.605 32.5746 9.736 -169.0844 31.8377 -149.2766 -137.1055 41.7801 -172.7874 6.6555 -1.7076 177.7353 171.7868 -6.6094 1.3602 -177.0359 -0.4132 177.8743 -0.7261 179.5206 -56.4338 67.7789 -178.0427 174.3328 -61.4545 52.7239 60.9031 -174.8842 -60.7058 38.316 -145.6694 167.208 -16.7775 -77.7491 98.2655 62.1527 -177.6121 -58.0276 -61.5702 58.665 178.2496 -178.3228 -58.0876 61.497 -76.6292 102.0257 42.6778 -138.6673 160.1646 -21.1804 0.3018 179.0269 -178.422 0.303 -176.4001 62.0581 -54.9753 -60.6856 177.7726 60.7392 61.7689 -59.7729 -176.8063 -63.8823 175.3563 59.3997 57.0635 -63.698 -179.6545 174.9814 54.2199 -61.7366 -0.1695 179.8059 -178.8742 1.1013 122.419 -56.9017 -117.4641 63.2151 -0.9201 179.7592 1.5356 -178.7316 -177.8073 1.9254 -0.0235 -179.2725 180.0007 0.7518 179.9265 0.3214 -0.7753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584996493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.061800 0.000000 2.238782 4.361514 0.000000 4.721405 4.329060 5.824543 0.000000 2.737429 3.117057 3.561533 2.277456 0.000000 3.830670 4.928812 5.001770 2.264601 2.357543 0.000000 4.457864 6.349315 5.729134 4.383737 4.228243 2.206809 0.000000 2.369147 3.881591 2.403894 3.554225 1.457344 2.871036 4.242987 0.000000 3.691119 4.806504 2.796671 4.256154 2.493087 3.956435 5.425575 1.531137 0.000000 3.404434 2.422794 4.027195 2.713890 1.462557 3.680037 5.629400 2.484463 2.990261 0.000000 1.325778 3.582264 1.199582 4.733737 2.498202 3.910307 4.785889 1.529024 2.526841 3.164538 0.000000 3.674405 3.965774 4.759041 1.204713 1.365692 1.415043 3.577069 2.484001 3.429295 2.397886 3.648380 0.000000 4.897596 5.696302 4.292226 3.904816 2.964471 3.888124 5.546170 2.536344 1.521148 3.467341 3.887814 3.367402 0.000000 3.008499 1.348122 3.672828 4.008464 2.458962 4.677447 6.325876 3.061348 3.669724 1.482779 2.992410 3.577169 4.568115 0.000000 1.432845 3.596931 2.699034 6.066124 4.135419 5.146679 5.411752 3.715765 4.884379 4.596932 2.365836 5.062610 6.208790 3.829207 0.000000 2.450559 5.077769 3.222504 6.989454 5.114506 5.628192 5.318750 4.438471 5.567286 5.843964 3.135130 5.889018 6.861443 5.254648 1.517159 0.000000 3.444726 2.212710 3.430716 5.270320 3.505290 5.787208 7.309728 3.640334 3.915409 2.598730 3.198603 4.764522 5.028809 1.355596 3.922684 5.327501 0.000000 3.793113 5.951208 4.438781 8.363584 6.520892 7.073222 6.628369 5.909765 6.985314 7.104421 4.525147 7.310266 8.333570 6.307115 2.514164 1.530650 6.217022 0.000000 5.156764 6.238901 6.185338 2.841555 3.594516 1.377274 2.243233 4.024018 4.849462 4.835174 5.165715 2.462892 4.410891 5.966484 6.439597 6.767425 7.087065 8.204143 0.000000 3.333094 5.085428 4.732743 3.481297 2.999249 1.371412 1.294402 3.130439 4.449915 4.381010 3.682982 2.516942 4.734876 5.031776 4.437893 4.641295 6.031077 6.034607 2.201373 0.000000 3.737211 2.216414 4.061145 6.191034 4.504263 6.607792 7.903927 4.675700 5.183477 3.696887 3.892666 5.685398 6.373478 2.226482 3.726734 5.174590 1.425817 5.748634 7.960169 6.643613 0.000000 3.499534 1.343633 4.548697 5.665911 4.267477 6.111982 7.334180 4.741177 5.570788 3.562890 4.055896 5.237121 6.648917 2.172089 3.518810 5.018335 2.214608 5.591704 7.456306 6.094307 1.352809 0.000000 5.420288 6.958839 6.522066 4.077218 4.496719 2.174629 1.369710 4.673414 5.621839 5.851810 5.561321 3.538608 5.363686 6.810322 6.535152 6.573014 7.875445 7.936063 1.357217 2.124939 8.627098 8.079128 0.000000 4.382931 6.185874 4.480922 9.086172 7.069971 8.011620 7.838074 6.379490 7.230311 7.426295 4.872553 8.052046 8.686800 6.437342 3.029408 2.521687 6.031663 1.496359 9.218525 7.119252 5.428759 5.562318 9.089433 0.000000 5.103223 6.291530 5.316828 9.677957 7.712174 8.838867 8.817420 7.182554 8.019360 7.854828 5.672501 8.732895 9.494145 6.686335 3.704017 3.596229 6.171012 2.506833 10.103791 8.017800 5.295845 5.425740 10.057249 1.326294 0.000000 2.730633 4.715550 2.903723 3.710443 2.068319 2.371514 3.376983 1.093449 2.111640 3.384645 2.094419 2.554171 2.745984 4.058409 4.035562 4.425835 4.697943 5.952980 3.358878 2.451131 5.645998 5.604258 3.809378 6.610898 7.549809 0.000000 3.933297 4.504020 2.862230 4.656302 2.850819 4.751012 6.341545 2.177885 1.092042 2.799152 2.781677 3.972672 2.163428 3.231106 4.992627 5.864302 3.201323 7.173714 5.731514 5.268246 4.546503 5.128460 6.578210 7.222631 7.867963 3.036148 0.000000 3.973753 5.576642 2.570817 5.219426 3.399218 4.564211 5.672866 2.128647 1.089889 4.004293 2.692947 4.299606 2.148502 4.487338 4.993955 5.426444 4.527270 6.807427 5.378746 4.833700 5.697217 6.193592 5.955542 6.992731 7.882180 2.383483 1.733889 0.000000 4.160965 2.621693 5.070974 2.247234 2.073002 3.801677 5.844279 3.382553 3.928601 1.088336 4.133908 2.417294 4.108934 2.120189 5.323726 6.593931 3.346191 7.817098 4.824789 4.648807 4.259666 3.877177 5.930177 8.217811 8.578018 4.129164 3.788989 4.980396 0.000000 4.137467 3.294767 4.209799 3.209795 2.111823 4.274935 6.292549 2.744144 2.639677 1.092874 3.573258 3.001667 2.935924 2.104160 5.317582 6.516303 2.770091 7.795792 5.291786 5.097781 4.087066 4.259911 6.387481 7.993032 8.436359 3.683456 2.220664 3.683232 1.744257 0.000000 5.124091 5.360584 4.869684 3.186149 2.736636 3.771323 5.715596 2.870832 2.189108 2.971066 4.291540 2.953150 1.090917 4.268195 6.488057 7.308954 4.902800 8.770578 4.278357 4.835707 6.258086 6.421222 5.421568 9.149886 9.862171 3.225641 2.535670 3.075699 3.382076 2.383039 0.000000 5.796727 6.536873 4.859838 4.868510 3.996224 4.946379 6.525776 3.478414 2.158845 4.303585 4.676443 4.431388 1.089438 5.319392 7.035688 7.654858 5.588275 9.093381 5.357916 5.778835 6.975809 7.405241 6.286137 9.332443 10.135709 3.701130 2.511069 2.456665 4.943675 3.575041 1.754258 0.000000 5.081450 6.238138 4.661145 3.904437 3.237714 3.435152 4.860053 2.767016 2.172370 4.089698 4.174218 3.302401 1.091948 5.246307 6.418657 6.886771 5.832144 8.400310 3.701663 4.254813 7.105906 7.253855 4.550162 8.908759 9.815981 2.530835 3.077408 2.531468 4.641431 3.772771 1.759651 1.756481 0.000000 2.007749 3.313811 3.702705 6.107410 4.441027 5.352850 5.603145 4.356634 5.633187 4.783419 3.194829 5.226847 6.867046 3.925514 1.090587 2.154902 4.173072 2.740924 6.646664 4.634578 3.721641 3.158532 6.739228 3.367830 3.758239 4.691673 5.705956 5.884900 5.325844 5.641474 7.003011 7.756191 7.075125 0.000000 2.075822 3.630649 2.502543 6.595045 4.527126 5.905230 6.374742 4.025674 4.933533 4.719031 2.558603 5.634921 6.364938 3.723237 1.090396 2.168179 3.438805 2.795457 7.229971 5.345044 3.104364 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6.269524 5.070769 6.612584 7.603316 5.609768 6.574753 4.481209 4.855780 5.872494 7.665587 3.191491 3.853959 5.277126 3.300154 5.688062 7.935833 6.435766 2.241123 1.077060 8.439817 5.779159 5.535259 6.361125 6.182021 7.145858 4.642714 5.277041 7.410517 8.444099 8.226713 3.201347 3.703509 5.973691 5.683130 4.331236 6.751926 5.302415 8.484138 5.577251 2.743636 0.000000 6.379122 7.988973 7.499304 5.013613 5.589537 3.247763 2.153009 5.724623 6.636176 6.947452 6.566054 4.586537 6.297718 7.906870 7.430484 7.297379 8.971933 8.618964 2.198793 3.168372 9.678899 9.094834 1.078540 9.830736 10.880095 4.805299 7.605467 6.927863 6.962044 7.467434 6.293952 7.192874 5.444759 7.616527 8.350120 7.311114 6.451203 9.351132 8.677071 8.810847 2.768187 4.185603 10.621338 9.473192 0.000000 4.625203 6.755161 4.095047 9.327904 7.194367 8.112755 7.896857 6.261478 6.894307 7.632675 4.767752 8.220419 8.363583 6.755000 3.468312 2.844517 6.219068 2.204932 9.275662 7.225076 5.825227 6.195182 9.124484 1.089393 2.090631 6.449810 6.919689 6.442881 8.518970 8.066498 8.945923 8.910691 8.556033 4.122365 3.054288 2.636552 3.826021 6.370355 2.561589 3.092431 10.170091 6.269165 5.630150 6.413730 9.937184 0.000000 5.873729 7.021401 5.629981 10.457746 8.390255 9.624435 9.637657 7.741920 8.379117 8.461720 6.211432 9.490178 9.898546 7.257629 4.539981 4.501247 6.513251 3.506418 10.901846 8.825001 5.648618 6.047402 10.875828 2.112479 1.084240 8.164691 8.141746 8.112149 9.243662 8.929418 10.320063 10.433423 10.274878 4.749388 3.857690 4.713683 5.475750 6.772422 4.107814 3.729107 11.754709 7.778475 5.089420 6.009639 11.760970 2.431092 0.000000 5.380202 6.397538 5.863874 9.838926 7.996918 8.979683 8.843344 7.582613 8.517026 8.138765 6.098846 8.926020 9.972345 6.950559 3.942578 3.941467 6.501696 2.784781 10.233952 8.084475 5.502010 5.470589 10.130386 2.112707 1.086430 7.932804 8.382290 8.413903 8.768206 8.805117 10.266507 10.667493 10.271263 3.762471 3.609700 4.561371 4.696832 7.030676 3.502051 2.457334 11.129702 7.012743 5.158985 5.169051 10.995122 3.070471 1.848936 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941129 0.1638334 0.1321056 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.4977402207 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 -0.0568880055 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.2067792349 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 -0.0591934327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8937954904 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 -0.0549801131 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2316.7362038579 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 -0.0564609581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.8941154732 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 -0.0572315449 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.1042533316 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 -0.0577472090 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2334.4501891361 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 -0.0582664049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.8722402607 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 -0.0582195593 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.6369751530 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 -0.0580833524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.5473806933 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 -0.0580694935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.6130900724 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 -0.0580751861 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.6486764131 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 -0.0580785733 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.7608365728 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 -0.0580893616 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.7154346929 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 -0.0580829701 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.7469491652 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 -0.0580877575 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.7567454726 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 -0.0580886608 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.7500969340 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 -0.0580890555 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.30D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54442275930 -1164.71156874286 -0.167145983554 -1165.10906196241 -0.397493219552 -1165.22853243865 -0.119470476237 -1165.25482120672 -0.026288768071 -1165.25572874078 -0.000907534059 -1165.25589686455 -0.000168123775 -1165.25591498316 -0.000018118612 -1165.25591619017 -0.000001207010 -1165.25591637676 -0.000000186583 -1165.25591638853 -0.000000011773 -1165.25591639036 -0.000000001831 -1165.25591639063 -0.000000000270 -1165.25591639079 -0.000000000157 -1165.25591639080 -0.000000000016 -1165.25591639100 -0.000000000195 -1165.25591639 16 1.161151469854e+03 -7.408817722006e+03 2.736424319186e+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. 9.34916256e-01 -7.68654270e-01 5.80683169e-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 0.003709278 0.004162667 -0.011008445 0.008692724 0.005629274 -0.014202574 -0.002980213 -0.007004580 0.011251715 -0.006984558 0.011805560 -0.009953624 0.000490097 -0.000562365 -0.001682608 -0.002967203 0.000481473 0.001236493 0.013268240 -0.007689736 -0.000809278 0.005052311 -0.000413505 0.005115096 -0.001742539 0.000032038 0.004634363 -0.008252693 0.002578112 -0.002008956 0.001841057 0.006758274 0.001709468 0.000093571 -0.003444281 0.004048523 -0.000001757 0.004373861 0.000562154 -0.001145244 0.010516510 0.008365618 -0.002308050 -0.009986155 -0.002236956 0.003684525 0.001989397 0.001362743 -0.003835356 0.000131565 0.007499386 0.001986024 -0.002255504 -0.001272285 0.000745721 0.011413382 0.000046962 -0.007189171 -0.015466188 0.000515907 -0.004030806 -0.004788707 0.004425361 -0.003937259 -0.014475808 -0.006415572 0.009932070 0.008387255 -0.000635163 0.000854917 -0.000540106 0.002185343 -0.003058388 -0.002755780 -0.001066156 -0.000951511 -0.001336678 -0.001234737 -0.000503587 -0.001014921 -0.000859404 0.000504846 -0.001876988 0.000329870 0.001461259 -0.000442344 -0.000752722 0.000228372 -0.000116613 0.000368972 -0.000402426 -0.000095798 -0.001923370 -0.000832435 0.000735389 0.001872889 0.001897696 0.000100444 -0.000452217 -0.000211283 0.000946051 -0.000898135 0.000020363 0.001990581 0.001071527 -0.001210253 0.001369373 0.001032094 0.000115987 0.001438315 -0.000959912 0.000434250 0.000235792 0.000308933 0.001561491 -0.000592052 0.000837168 -0.000430207 -0.000159141 -0.001528738 -0.001474011 -0.000376796 -0.000215765 -0.001722211 0.000241539 0.000606880 -0.000363381 -0.000706590 0.000139708 0.000530528 0.000528362 -0.000227517 0.000587248 0.000453646 -0.000045872 0.000260446 0.000628961 0.001601758 -0.001517640 -0.000784656 0.001226436 0.000099161 -0.000042531 -0.001965362 0.015466188 0.004437871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25945177422 -1165.25945221508 -0.000000440858 -1165.25945220806 0.000000007017 -1165.25945222167 -0.000000013609 -1165.25945222184 -0.000000000163 -1165.25945222203 -0.000000000197 -1165.25945222190 0.000000000128 -1165.25945222195 -0.000000000049 -1165.25945222 8 1.160495251625e+03 -7.381856548768e+03 2.723409837042e+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) PT87621.900S Sun Jan 23 08:25:38 2022 9.55289790e-01 -7.95455614e-01 6.19910233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2594522 3.006E-9 1.677E-6 -2.365971,5.1458546,-2.7798836,2.5413114,1.3462084,10.5893562 C01 [X(C18H23N3O4)] -0.9733921 -0.6635913 0.7360511 0.000001685 0.000002666 0.000000107 -0.000003221 -0.000001163 -0.000004030 -0.000000022 -0.000000617 0.000002218 -0.000000774 -0.000000276 0.000000109 0.000000755 -0.000005607 -0.000001476 0.000001827 0.000003662 -0.000005474 0.000002776 0.000000081 -0.000000712 0.000001772 0.000002855 0.000003623 -0.000002199 0.000002586 -0.000002020 0.000001271 -0.000000878 0.000000612 -0.000000454 -0.000000646 -0.000003509 -0.000001445 0.000002253 0.000005756 0.000000428 -0.000000074 -0.000000635 -0.000002345 0.000002635 0.000004697 0.000001750 -0.000002848 0.000000665 -0.000000998 0.000003889 0.000000043 0.000003886 -0.000001488 0.000000687 -0.000000683 -0.000001381 -0.000001595 0.000000387 -0.000001058 0.000002584 -0.000004385 -0.000001926 0.000002128 -0.000001261 0.000000025 -0.000002069 0.000002633 0.000001000 0.000002418 -0.000002023 -0.000000198 -0.000001553 -0.000000135 -0.000000538 0.000000379 0.000000591 0.000000584 0.000000203 0.000000859 0.000000146 -0.000002150 -0.000000460 -0.000000584 -0.000000916 0.000001077 -0.000000683 -0.000000916 0.000000568 -0.000001378 -0.000000867 -0.000000344 0.000001069 0.000000978 0.000000636 -0.000000420 -0.000000740 -0.000000233 -0.000000674 0.000000055 0.000000111 -0.000000130 -0.000000397 -0.000001173 -0.000000241 0.000000258 -0.000000062 -0.000000208 0.000000342 0.000000050 -0.000000182 -0.000000504 0.000000482 -0.000000467 0.000000029 -0.000000011 -0.000000558 0.000000068 -0.000000001 -0.000000024 0.000000448 -0.000000001 0.000000510 0.000000250 -0.000000699 -0.000000119 -0.000000809 -0.000000486 0.000000152 0.000000450 -0.000001349 0.000000848 0.000000404 0.000000495 -0.000000914 0.000001042 -0.000000480 0.000000286 -0.000000743 0.000000670 -0.000000032 -0.000000007 0.000000362 0.000000043 0.000000416 0.000000174 0.000000023 0.000000152 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 CONF237 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 CONF237 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/CONF237/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 1.3404 1.454 1.3676 1.3618 1.2063 1.2139 1.4732 1.4791 1.3735 1.4296 1.3891 1.3855 1.3059 1.3849 1.5382 1.537 1.0914 1.5295 1.0931 1.0914 1.4867 1.0882 1.0924 1.0932 1.0922 1.0945 1.3615 1.5219 1.0905 1.0895 1.5406 1.0937 1.0943 1.4338 1.0782 1.5042 1.0964 1.0961 1.3642 1.0759 1.0776 1.3589 1.0781 1.0771 1.0785 1.331 1.0894 1.0842 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.0992 107.2186 117.4437 123.2426 115.8249 123.7141 129.1465 106.4228 105.7923 112.9994 113.6422 106.8689 111.2483 106.9802 104.3946 112.2838 110.1088 107.0385 110.9892 110.6452 105.4853 112.9537 106.7519 110.3884 110.2129 109.1576 107.2025 124.6606 111.7652 123.4436 124.7261 119.5352 115.7284 112.0175 110.6526 111.0504 107.7343 107.4756 107.7259 116.7508 109.7443 133.4941 111.1083 104.1067 108.8034 111.6055 111.886 109.0087 111.7722 108.8449 109.1292 109.8741 109.6273 107.4904 106.5927 126.0876 127.3059 113.0227 107.9654 110.0195 109.0956 109.9162 106.5946 105.5327 121.0479 133.4163 111.5484 121.4561 126.9732 105.999 127.4811 126.52 110.4445 116.0228 133.5289 110.6744 121.354 127.9711 125.3184 115.5307 119.1475 121.6732 121.5138 116.8119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.6222 177.5791 -82.5544 157.1817 41.056 178.6448 -0.3185 0.2073 179.6014 -54.6836 73.3115 -172.0859 103.3323 -128.6726 -14.07 -65.1898 173.5228 57.3314 135.1646 13.8773 -102.3141 -148.605 32.5746 9.736 -169.0844 31.8377 -149.2766 -137.1055 41.7801 -172.7874 6.6555 -1.7076 177.7353 171.7868 -6.6094 1.3602 -177.0359 -0.4132 177.8743 -0.7261 179.5206 -56.4338 67.7789 -178.0427 174.3328 -61.4545 52.7239 60.9031 -174.8842 -60.7058 38.316 -145.6694 167.208 -16.7775 -77.7491 98.2655 62.1527 -177.6121 -58.0276 -61.5702 58.665 178.2496 -178.3228 -58.0876 61.497 -76.6292 102.0257 42.6778 -138.6673 160.1646 -21.1804 0.3018 179.0269 -178.422 0.303 -176.4001 62.0581 -54.9753 -60.6856 177.7726 60.7392 61.7689 -59.7729 -176.8063 -63.8823 175.3563 59.3997 57.0635 -63.698 -179.6545 174.9814 54.2199 -61.7366 -0.1695 179.8059 -178.8742 1.1013 122.419 -56.9017 -117.4641 63.2151 -0.9201 179.7592 1.5356 -178.7316 -177.8073 1.9254 -0.0235 -179.2725 -179.9993 0.7518 179.9265 0.3214 -0.7753 179.6196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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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. 0.00108 0.00212 0.00243 0.00251 0.00302 0.00338 0.00545 0.00606 0.00621 0.00723 0.00746 0.01075 0.01173 0.01221 0.01425 0.01519 0.01848 0.01911 0.02168 0.02267 0.02547 0.02834 0.03111 0.03460 0.03628 0.03888 0.03903 0.03910 0.03946 0.04305 0.04345 0.04538 0.04576 0.04581 0.04606 0.04745 0.05088 0.05148 0.05357 0.05505 0.05713 0.05911 0.05990 0.06028 0.06355 0.06884 0.07110 0.07143 0.07848 0.08787 0.09178 0.09747 0.09864 0.10049 0.10379 0.10540 0.10639 0.10691 0.10997 0.11330 0.11836 0.12090 0.12222 0.12490 0.13291 0.14439 0.14445 0.15809 0.16019 0.16192 0.16574 0.17870 0.18940 0.19333 0.19839 0.20434 0.21021 0.21443 0.21888 0.22242 0.23598 0.23657 0.23938 0.23984 0.24493 0.24821 0.26228 0.27483 0.27517 0.29408 0.29484 0.30570 0.31028 0.31343 0.32116 0.32297 0.32526 0.32834 0.32926 0.33002 0.33093 0.33270 0.33423 0.33446 0.33558 0.33803 0.34095 0.34176 0.34367 0.34541 0.34837 0.35046 0.35175 0.35522 0.35684 0.35696 0.36442 0.36624 0.37110 0.37135 0.37449 0.37508 0.37859 0.37942 0.39246 0.42818 0.43152 0.45496 0.46302 0.46484 0.46891 0.54056 0.55065 0.57932 0.62353 0.66697 0.82526 0.85914 Angle between quadratic step and forces= 75.68 degrees. 1 2 0.00034284 0.00000009 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 2.53296 2.74770 2.58439 2.57340 2.27966 2.29396 2.78393 2.79511 2.59547 2.70164 2.62495 2.61827 2.46772 2.61702 2.90668 2.90451 2.06247 2.89025 2.06564 2.06249 2.80951 2.05646 2.06425 2.06590 2.06405 2.06831 2.57292 2.87605 2.06081 2.05881 2.91131 2.06688 2.06794 2.70946 2.03759 2.84244 2.07191 2.07134 2.57790 2.03311 2.03642 2.56791 2.03740 2.03535 2.03815 2.51520 2.05865 2.04892 2.05306 2.04377 1.87132 2.04978 2.15099 2.02153 2.15922 2.25403 1.85743 1.84642 1.97221 1.98343 1.86521 1.94165 1.86716 1.82203 1.95972 1.92176 1.86817 1.93713 1.93112 1.84107 1.97141 1.86317 1.92664 1.92358 1.90516 1.87104 2.17574 1.95067 2.15450 2.17688 2.08628 2.01984 1.95507 1.93125 1.93819 1.88032 1.87580 1.88017 2.03769 1.91540 2.32991 1.93921 1.81700 1.89898 1.94788 1.95278 1.90256 1.95079 1.89970 1.90466 1.91767 1.91336 1.87606 1.86039 2.20064 2.22191 1.97262 1.88435 1.92020 1.90408 1.91840 1.86043 1.84189 2.11268 2.32855 1.94689 2.11981 2.21610 1.85003 2.22496 2.20819 1.92762 2.02498 2.33052 1.93163 2.11803 2.23352 2.18722 2.01639 2.07952 2.12360 2.12082 2.03875 0.02831 3.09934 -1.44085 2.74334 0.71656 3.11794 -0.00556 0.00362 3.13464 -0.95441 1.27953 -3.00347 1.80349 -2.24576 -0.24557 -1.13778 3.02854 1.00062 2.35907 0.24220 -1.78572 -2.59365 0.56853 0.16992 -2.95108 0.55567 -2.60537 -2.39294 0.72920 -3.01571 0.11616 -0.02980 3.10207 2.99824 -0.11536 0.02374 -3.08986 -0.00721 3.10449 -0.01267 3.13323 -0.98496 1.18296 -3.10743 3.04268 -1.07258 0.92021 1.06296 -3.05230 -1.05952 0.66874 -2.54241 2.91833 -0.29282 -1.35698 1.71506 1.08477 -3.09992 -1.01277 -1.07460 1.02390 3.11104 -3.11232 -1.01382 1.07333 -1.33743 1.78068 0.74487 -2.42020 2.79540 -0.36967 0.00527 3.12461 -3.11405 0.00529 -3.07876 1.08312 -0.95950 -1.05916 3.10272 1.06010 1.07807 -1.04323 -3.08585 -1.11496 3.06054 1.03672 0.99595 -1.11174 -3.13556 3.05400 0.94632 -1.07751 -0.00296 3.13821 -3.12194 0.01922 2.13662 -0.99312 -2.05014 1.10331 -0.01606 3.13739 0.02680 -3.11946 -3.10332 0.03360 -0.00041 -3.12890 -3.14158 0.01312 3.14031 0.00561 -0.01353 3.13495 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00008 -0.00005 0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00004 -0.00009 -0.00010 -0.00009 -0.00001 -0.00001 0.00003 0.00002 0.00015 0.00016 0.00014 -0.00027 -0.00026 -0.00028 0.00028 0.00033 0.00034 0.00067 0.00073 0.00073 0.00040 0.00049 -0.00001 0.00009 -0.00016 -0.00025 -0.00029 -0.00038 -0.00007 -0.00010 0.00003 0.00000 0.00009 0.00009 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00023 -0.00024 -0.00024 -0.00025 -0.00021 -0.00022 -0.00009 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00009 -0.00009 -0.00009 -0.00024 -0.00024 -0.00027 -0.00027 -0.00029 -0.00029 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00073 0.00040 0.00049 -0.00001 0.00009 -0.00016 -0.00025 -0.00029 -0.00038 -0.00007 -0.00010 0.00003 0.00000 0.00009 0.00009 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00023 -0.00024 -0.00024 -0.00025 -0.00021 -0.00022 -0.00009 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00009 -0.00009 -0.00009 -0.00024 -0.00024 -0.00027 -0.00027 -0.00029 -0.00029 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 2.53296 2.74770 2.58441 2.57339 2.27966 2.29396 2.78394 2.79512 2.59548 2.70162 2.62494 2.61827 2.46773 2.61702 2.90668 2.90451 2.06248 2.89025 2.06564 2.06249 2.80950 2.05646 2.06426 2.06590 2.06405 2.06831 2.57291 2.87604 2.06081 2.05882 2.91132 2.06688 2.06793 2.70946 2.03759 2.84244 2.07191 2.07134 2.57790 2.03311 2.03642 2.56791 2.03740 2.03535 2.03814 2.51519 2.05865 2.04892 2.05306 2.04376 1.87132 2.04978 2.15091 2.02147 2.15925 2.25401 1.85743 1.84642 1.97220 1.98343 1.86521 1.94166 1.86718 1.82202 1.95972 1.92174 1.86817 1.93713 1.93113 1.84108 1.97141 1.86317 1.92667 1.92354 1.90519 1.87102 2.17574 1.95068 2.15448 2.17688 2.08630 2.01982 1.95508 1.93125 1.93819 1.88032 1.87580 1.88018 2.03766 1.91539 2.32994 1.93921 1.81701 1.89898 1.94789 1.95277 1.90256 1.95078 1.89970 1.90468 1.91767 1.91335 1.87606 1.86040 2.20065 2.22189 1.97262 1.88435 1.92020 1.90407 1.91840 1.86043 1.84189 2.11268 2.32856 1.94688 2.11981 2.21610 1.85003 2.22496 2.20820 1.92762 2.02499 2.33051 1.93164 2.11803 2.23351 2.18722 2.01639 2.07952 2.12360 2.12082 2.03875 0.02836 3.09938 -1.44093 2.74324 0.71647 3.11793 -0.00557 0.00364 3.13466 -0.95426 1.27968 -3.00332 1.80322 -2.24602 -0.24585 -1.13750 3.02888 1.00096 2.35974 0.24293 -1.78499 -2.59325 0.56902 0.16992 -2.95099 0.55551 -2.60562 -2.39323 0.72882 -3.01578 0.11606 -0.02977 3.10207 2.99833 -0.11526 0.02371 -3.08988 -0.00720 3.10450 -0.01266 3.13323 -0.98507 1.18284 -3.10755 3.04257 -1.07270 0.92009 1.06284 -3.05243 -1.05964 0.66851 -2.54265 2.91809 -0.29307 -1.35719 1.71483 1.08468 -3.10000 -1.01286 -1.07467 1.02383 3.11098 -3.11241 -1.01391 1.07324 -1.33767 1.78045 0.74459 -2.42048 2.79511 -0.36996 0.00526 3.12463 -3.11406 0.00531 -3.07872 1.08316 -0.95946 -1.05911 3.10277 1.06014 1.07812 -1.04318 -3.08581 -1.11496 3.06054 1.03671 0.99594 -1.11174 -3.13557 3.05399 0.94631 -1.07752 -0.00293 3.13824 -3.12195 0.01923 2.13654 -0.99319 -2.05021 1.10324 -0.01612 3.13733 0.02677 -3.11948 -3.10332 0.03362 -0.00044 -3.12892 3.14156 0.01308 3.14032 0.00562 -0.01353 3.13496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001635 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.294357e-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 1.3404 1.454 1.3676 1.3618 1.2063 1.2139 1.4732 1.4791 1.3735 1.4296 1.3891 1.3855 1.3059 1.3849 1.5382 1.537 1.0914 1.5295 1.0931 1.0914 1.4867 1.0882 1.0924 1.0932 1.0922 1.0945 1.3615 1.5219 1.0905 1.0895 1.5406 1.0937 1.0943 1.4338 1.0782 1.5042 1.0964 1.0961 1.3642 1.0759 1.0776 1.3589 1.0781 1.0771 1.0785 1.331 1.0894 1.0842 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.0992 107.2186 117.4437 123.2426 115.8249 123.7141 129.1465 106.4228 105.7923 112.9994 113.6422 106.8689 111.2483 106.9802 104.3946 112.2838 110.1088 107.0385 110.9892 110.6452 105.4853 112.9537 106.7519 110.3884 110.2129 109.1576 107.2025 124.6606 111.7652 123.4436 124.7261 119.5352 115.7284 112.0175 110.6526 111.0504 107.7343 107.4756 107.7259 116.7508 109.7443 133.4941 111.1083 104.1067 108.8034 111.6055 111.886 109.0087 111.7722 108.8449 109.1292 109.8741 109.6273 107.4904 106.5927 126.0876 127.3059 113.0227 107.9654 110.0195 109.0956 109.9162 106.5946 105.5327 121.0479 133.4163 111.5484 121.4561 126.9732 105.999 127.4811 126.52 110.4445 116.0228 133.5289 110.6744 121.354 127.9711 125.3184 115.5307 119.1475 121.6732 121.5138 116.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.6222 177.5791 -82.5544 157.1817 41.056 178.6448 -0.3185 0.2073 179.6014 -54.6836 73.3115 -172.0859 103.3323 -128.6726 -14.07 -65.1898 173.5228 57.3314 135.1646 13.8773 -102.3141 -148.605 32.5746 9.736 -169.0844 31.8377 -149.2766 -137.1055 41.7801 -172.7874 6.6555 -1.7076 177.7353 171.7868 -6.6094 1.3602 -177.0359 -0.4132 177.8743 -0.7261 179.5206 -56.4338 67.7789 -178.0427 174.3328 -61.4545 52.7239 60.9031 -174.8842 -60.7058 38.316 -145.6694 167.208 -16.7775 -77.7491 98.2655 62.1527 -177.6121 -58.0276 -61.5702 58.665 178.2496 -178.3228 -58.0876 61.497 -76.6292 102.0257 42.6778 -138.6673 160.1646 -21.1804 0.3018 179.0269 -178.422 0.303 -176.4001 62.0581 -54.9753 -60.6856 177.7726 60.7392 61.7689 -59.7729 -176.8063 -63.8823 175.3563 59.3997 57.0635 -63.698 -179.6545 174.9814 54.2199 -61.7366 -0.1695 179.8059 -178.8742 1.1013 122.419 -56.9017 -117.4641 63.2151 -0.9201 179.7592 1.5356 -178.7316 -177.8073 1.9254 -0.0235 -179.2725 180.0007 0.7518 179.9265 0.3214 -0.7753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2332.7500969340 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 -0.0580890555 0.000000 3.104218 0.000000 2.256342 4.400964 0.000000 4.731830 4.318454 5.865350 0.000000 2.761211 3.123283 3.588437 2.293363 0.000000 3.783622 4.897463 5.010382 2.286589 2.373831 0.000000 4.375275 6.302142 5.720075 4.422058 4.260832 2.225769 0.000000 2.384712 3.907559 2.421021 3.586599 1.473192 2.889927 4.271699 0.000000 3.714972 4.839084 2.814033 4.313690 2.511364 4.012406 5.493741 1.538151 0.000000 3.457401 2.431268 4.076548 2.736779 1.479110 3.709437 5.667684 2.523207 3.028821 0.000000 1.340386 3.620910 1.206343 4.761910 2.519671 3.900737 4.761590 1.537001 2.538082 3.213077 0.000000 3.669186 3.949332 4.784689 1.213912 1.373464 1.429645 3.609765 2.505009 3.473732 2.417458 3.661005 0.000000 4.926385 5.747483 4.313764 3.989966 2.995956 3.972236 5.644643 2.547406 1.529456 3.524403 3.904638 3.435235 0.000000 3.070280 1.367599 3.718465 4.024756 2.472513 4.685876 6.331429 3.094732 3.699804 1.486729 3.041954 3.586627 4.616912 0.000000 1.454019 3.668227 2.705915 6.099197 4.180279 5.114829 5.317917 3.744815 4.915739 4.669342 2.384622 5.079709 6.248258 3.910907 0.000000 2.454460 5.146173 3.219782 6.996590 5.138142 5.566322 5.186425 4.441059 5.570455 5.900590 3.134784 5.881626 6.860504 5.328210 1.521942 0.000000 3.489749 2.232074 3.463579 5.301507 3.520686 5.797198 7.304608 3.668959 3.947590 2.617362 3.234769 4.781876 5.084073 1.361528 3.979537 5.384511 0.000000 3.822218 6.072302 4.411867 8.410764 6.572648 7.039884 6.510403 5.921810 6.983461 7.192347 4.527316 7.336997 8.333212 6.414283 2.535573 1.540597 6.294069 0.000000 5.116531 6.214541 6.216568 2.865614 3.625797 1.389061 2.261149 4.064324 4.941527 4.882821 5.173890 2.485534 4.536246 5.992109 6.406282 6.693498 7.121515 8.151608 0.000000 3.245800 5.035631 4.709945 3.515519 3.019262 1.385530 1.305863 3.141842 4.492653 4.405521 3.645781 2.542553 4.807715 5.025634 4.356134 4.533935 6.012366 5.954548 2.222034 0.000000 3.758715 2.234675 4.073716 6.209264 4.513603 6.588005 7.850922 4.692725 5.209548 3.717805 3.909769 5.686856 6.425044 2.241522 3.758508 5.218185 1.433783 5.823056 7.958296 6.585400 0.000000 3.522033 1.361784 4.568696 5.672195 4.279449 6.078404 7.264223 4.762592 5.602151 3.586146 4.078757 5.230132 6.704374 2.197128 3.559513 5.069020 2.230761 5.692993 7.431203 6.025636 1.358881 0.000000 5.362436 6.924083 6.543444 4.108412 4.533641 2.192104 1.384866 4.716081 5.715486 5.900436 5.560819 3.568583 5.488496 6.831414 6.472541 6.467462 7.898278 7.843323 1.364168 2.146503 8.604933 8.032956 0.000000 4.423194 6.350742 4.421859 9.147388 7.121655 7.982268 7.724793 6.376319 7.201216 7.525077 4.862107 8.084823 8.661313 6.566826 3.073384 2.539388 6.131778 1.504154 9.174316 7.040303 5.552037 5.723453 9.003644 0.000000 5.168742 6.504318 5.256406 9.792525 7.801865 8.854426 8.742924 7.206499 8.009294 7.991032 5.678977 8.812081 9.499138 6.848702 3.759031 3.621202 6.288321 2.519682 10.107005 7.978264 5.443492 5.632679 10.014586 1.330984 0.000000 2.724575 4.724810 2.924604 3.723799 2.072349 2.378347 3.411029 1.091414 2.130171 3.411539 2.094662 2.559055 2.755712 4.082344 4.046149 4.408979 4.721223 5.943676 3.385564 2.466219 5.652983 5.609826 3.848438 6.582617 7.549600 0.000000 3.953633 4.512555 2.891806 4.680421 2.835084 4.777370 6.382371 2.171832 1.093090 2.797635 2.793954 3.983521 2.175260 3.229666 5.025982 5.880623 3.217577 7.187603 5.797666 5.280977 4.564031 5.144849 6.646429 7.219509 7.877376 3.043437 0.000000 3.973502 5.588921 2.551793 5.285284 3.417406 4.632197 5.755556 2.130943 1.091421 4.033941 2.676268 4.351171 2.169688 4.497793 4.989660 5.398671 4.529158 6.756224 5.492811 4.883292 5.687878 6.194156 6.073401 6.894797 7.791242 2.418794 1.738706 0.000000 4.189798 2.615816 5.109854 2.251232 2.073619 3.806855 5.855676 3.407639 3.968789 1.088234 4.166306 2.414582 4.175881 2.124294 5.377364 6.629784 3.372290 7.895626 4.844729 4.650616 4.285060 3.896473 5.948858 8.319304 8.729320 4.136719 3.796446 5.013689 0.000000 4.196233 3.313954 4.272520 3.237479 2.122915 4.317144 6.347966 2.785167 2.687768 1.092354 3.629311 3.026291 2.998620 2.114121 5.395944 6.576951 2.807299 7.880008 5.360424 5.134206 4.128525 4.298646 6.457958 8.083866 8.559647 3.715840 2.235439 3.724888 1.755171 0.000000 5.119338 5.393332 4.881206 3.214661 2.714142 3.775530 5.734218 2.840519 2.188161 3.006944 4.284521 2.951204 1.093228 4.307186 6.505091 7.281090 4.967384 8.758966 4.317564 4.835038 6.317816 6.471431 5.458959 9.135391 9.890839 3.171831 2.552772 3.088872 3.431649 2.444669 0.000000 5.830469 6.562341 4.891558 4.937471 4.012691 5.044126 6.658603 3.495268 2.170403 4.323992 4.699946 4.490796 1.092250 5.335175 7.078931 7.669736 5.613996 9.099647 5.511709 5.872299 7.003562 7.437393 6.451086 9.303882 10.125269 3.737725 2.513953 2.504363 4.976068 3.593125 1.765106 0.000000 5.116722 6.320102 4.666115 4.056942 3.315998 3.583254 5.009526 2.794411 2.177091 4.188076 4.189376 3.434041 1.094502 5.325093 6.456935 6.872046 5.900190 8.382726 3.895028 4.381190 7.167272 7.329157 4.733192 8.855975 9.799850 2.555619 3.086106 2.532768 4.754488 3.865451 1.764008 1.766041 0.000000 2.019003 3.378217 3.704972 6.135410 4.483660 5.314388 5.497644 4.384274 5.663393 4.849084 3.209318 5.239680 6.910687 3.997971 1.090533 2.174359 4.215130 2.806981 6.601086 4.547066 3.737642 3.186745 6.661837 3.470941 3.886687 4.700422 5.730398 5.881034 5.374269 5.710835 7.021892 7.798090 7.127991 0.000000 2.079021 3.706336 2.467328 6.616453 4.546358 5.861883 6.277205 4.022649 4.930256 4.772020 2.543120 5.635414 6.373797 3.792964 1.089478 2.177024 3.488699 2.819226 7.191699 5.254110 3.147768 3.303798 7.369272 2.780143 3.274996 4.522166 4.832119 4.946215 5.572525 5.358499 6.666280 7.088864 6.730499 1.774877 0.000000 2.711119 5.619100 2.694362 7.156735 5.167307 5.643702 5.302950 4.191376 5.105848 5.995971 2.904414 5.982775 6.413188 5.538704 2.141951 1.093746 5.487126 2.171494 6.718620 4.688794 5.527730 5.601335 6.507570 2.771186 4.001472 4.097926 5.470630 4.743267 6.836891 6.521097 6.978926 7.130547 6.396471 3.062787 2.498880 0.000000 2.660678 5.409176 3.849427 6.707147 5.103438 5.063263 4.343880 4.527466 5.803280 6.050892 3.492470 5.603093 6.932634 5.677631 2.146009 1.094304 5.972116 2.168760 6.072168 3.871576 5.884766 5.536762 5.684545 3.471867 4.526106 4.279858 6.266271 5.696455 6.671072 6.805200 7.306451 7.821041 6.798107 2.506018 3.067069 1.764433 0.000000 4.039570 3.271687 3.381203 5.742308 3.885452 6.215580 7.767235 3.765026 3.620099 3.027027 3.430886 5.202194 4.760109 2.178489 4.563375 5.830594 1.078246 6.759912 7.484316 6.501374 2.256609 3.277579 8.296618 6.460808 6.670367 4.838743 2.700498 4.094221 3.893350 2.830080 4.763249 5.102221 5.669480 4.991063 3.963857 5.738053 6.484779 0.000000 4.594354 7.063117 5.067159 9.058684 7.277150 7.479625 6.649633 6.534290 7.573595 8.034356 5.220463 7.949071 8.866890 7.367116 3.463166 2.148847 7.286293 1.096406 8.473610 6.293195 6.889859 6.758962 8.004340 2.131576 3.196841 6.397401 7.885042 7.244804 8.742852 8.706123 9.364265 9.621367 8.803674 3.773761 3.823250 2.502053 2.437046 7.700596 0.000000 4.106533 5.948841 5.115527 8.489943 6.819315 7.229883 6.686614 6.389341 7.572783 7.363143 5.047821 7.498554 8.888466 6.517255 2.780017 2.175104 6.490490 1.096105 8.347758 6.131136 5.848135 5.507942 8.034409 2.141771 2.647642 6.446882 7.742431 7.477127 7.948191 8.152302 9.200974 9.717030 8.955089 2.606313 3.166208 3.077450 2.516289 7.099542 1.757841 0.000000 5.907424 6.647898 6.874950 2.729455 3.991935 2.151404 3.321819 4.571106 5.209089 5.062146 5.849997 2.753190 4.508889 6.331611 7.261288 7.652774 7.491648 9.130774 1.075874 3.243344 8.429062 7.933109 2.244083 10.094606 10.996769 4.015865 6.012285 5.848761 4.892094 5.398052 4.123931 5.388988 3.886849 7.452420 7.977971 7.647395 7.087001 7.796994 9.491757 9.329345 0.000000 2.294692 4.368205 4.017409 3.919841 2.891642 2.153901 2.135250 2.893918 4.385804 4.159697 2.955767 2.859088 5.028512 4.468998 3.301646 3.548107 5.347624 4.958050 3.247317 1.077627 5.766781 5.205893 3.200470 6.024382 6.922797 2.449319 5.043540 4.728108 4.528694 4.975321 5.111355 6.083041 4.782301 3.479436 4.237448 3.821284 2.951760 5.903525 5.385861 5.111911 4.218134 0.000000 4.488235 3.274367 4.510665 7.277862 5.513568 7.579519 8.735630 5.534708 5.940253 4.743291 4.593026 6.724968 7.228028 3.288003 4.203165 5.548546 2.258184 5.912796 8.957802 7.496056 1.078144 2.180066 9.553562 5.381564 5.068437 6.481756 5.233257 6.286206 5.338795 5.052829 7.202244 7.722165 7.994006 4.212263 3.389490 5.827578 6.343737 2.743376 6.983311 5.950529 9.455631 6.623972 0.000000 4.068058 2.074006 5.367675 6.269524 5.070769 6.612584 7.603316 5.609768 6.574753 4.481209 4.855780 5.872494 7.665587 3.191491 3.853959 5.277126 3.300154 5.688062 7.935833 6.435766 2.241123 1.077060 8.439817 5.779159 5.535259 6.361125 6.182021 7.145858 4.642714 5.277041 7.410517 8.444099 8.226713 3.201347 3.703509 5.973691 5.683130 4.331236 6.751926 5.302415 8.484138 5.577251 2.743636 0.000000 6.379122 7.988973 7.499304 5.013613 5.589537 3.247763 2.153009 5.724623 6.636176 6.947452 6.566054 4.586537 6.297718 7.906870 7.430484 7.297379 8.971933 8.618964 2.198793 3.168372 9.678899 9.094834 1.078540 9.830736 10.880095 4.805299 7.605467 6.927863 6.962044 7.467434 6.293952 7.192874 5.444759 7.616527 8.350120 7.311114 6.451203 9.351132 8.677071 8.810847 2.768187 4.185603 10.621338 9.473192 0.000000 4.625203 6.755161 4.095047 9.327904 7.194367 8.112755 7.896857 6.261478 6.894307 7.632675 4.767752 8.220419 8.363583 6.755000 3.468312 2.844517 6.219068 2.204932 9.275662 7.225076 5.825227 6.195182 9.124484 1.089393 2.090631 6.449810 6.919689 6.442881 8.518970 8.066498 8.945923 8.910691 8.556033 4.122365 3.054288 2.636552 3.826021 6.370355 2.561589 3.092431 10.170091 6.269165 5.630150 6.413730 9.937184 0.000000 5.873729 7.021401 5.629981 10.457746 8.390255 9.624435 9.637657 7.741920 8.379117 8.461720 6.211432 9.490178 9.898546 7.257629 4.539981 4.501247 6.513251 3.506418 10.901846 8.825001 5.648618 6.047402 10.875828 2.112479 1.084240 8.164691 8.141746 8.112149 9.243662 8.929418 10.320063 10.433423 10.274878 4.749388 3.857690 4.713683 5.475750 6.772422 4.107814 3.729107 11.754709 7.778475 5.089420 6.009639 11.760970 2.431092 0.000000 5.380202 6.397538 5.863874 9.838926 7.996918 8.979683 8.843344 7.582613 8.517026 8.138765 6.098846 8.926020 9.972345 6.950559 3.942578 3.941467 6.501696 2.784781 10.233952 8.084475 5.502010 5.470589 10.130386 2.112707 1.086430 7.932804 8.382290 8.413903 8.768206 8.805117 10.266507 10.667493 10.271263 3.762471 3.609700 4.561371 4.696832 7.030676 3.502051 2.457334 11.129702 7.012743 5.158985 5.169051 10.995122 3.070471 1.848936 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941129 0.1638334 0.1321056 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.30D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25945222187 -1165.25945222 1 1.160495251385e+03 -7.381856545125e+03 2.723409833640e+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. 14879 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 76.95% 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= 5.48D-14 1.00D-09 XBig12= 2.35D+02 4.51D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.96D+01 1.03D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.70D-01 8.32D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.81D-03 4.42D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 9.03D-06 1.99D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.36D-08 6.04D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.91D-11 2.72D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.59D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.796 -20.431 232.935 -6.830 -7.596 198.979 385.620 -22.677 340.445 4.684 -12.120 325.780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62032.400S Sun Jan 23 10:35:04 2022 9.55289081e-01 -7.95455527e-01 6.19909545e-01 2.81796009e+02 -2.04308164e+01 2.32934955e+02 -6.82955952e+00 -7.59645101e+00 1.98978565e+02 -2.4044 -0.0003 0.0004 0.0009 2.1931 3.2804 15.2942 21.8356 26.9076 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 23-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/CONF237/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 CONF237 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 2332.7500969340 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 -0.0580890555 0.000000 3.104218 0.000000 2.256342 4.400964 0.000000 4.731830 4.318454 5.865350 0.000000 2.761211 3.123283 3.588437 2.293363 0.000000 3.783622 4.897463 5.010382 2.286589 2.373831 0.000000 4.375275 6.302142 5.720075 4.422058 4.260832 2.225769 0.000000 2.384712 3.907559 2.421021 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3.229666 5.025982 5.880623 3.217577 7.187603 5.797666 5.280977 4.564031 5.144849 6.646429 7.219509 7.877376 3.043437 0.000000 3.973502 5.588921 2.551793 5.285284 3.417406 4.632197 5.755556 2.130943 1.091421 4.033941 2.676268 4.351171 2.169688 4.497793 4.989660 5.398671 4.529158 6.756224 5.492811 4.883292 5.687878 6.194156 6.073401 6.894797 7.791242 2.418794 1.738706 0.000000 4.189798 2.615816 5.109854 2.251232 2.073619 3.806855 5.855676 3.407639 3.968789 1.088234 4.166306 2.414582 4.175881 2.124294 5.377364 6.629784 3.372290 7.895626 4.844729 4.650616 4.285060 3.896473 5.948858 8.319304 8.729320 4.136719 3.796446 5.013689 0.000000 4.196233 3.313954 4.272520 3.237479 2.122915 4.317144 6.347966 2.785167 2.687768 1.092354 3.629311 3.026291 2.998620 2.114121 5.395944 6.576951 2.807299 7.880008 5.360424 5.134206 4.128525 4.298646 6.457958 8.083866 8.559647 3.715840 2.235439 3.724888 1.755171 0.000000 5.119338 5.393332 4.881206 3.214661 2.714142 3.775530 5.734218 2.840519 2.188161 3.006944 4.284521 2.951204 1.093228 4.307186 6.505091 7.281090 4.967384 8.758966 4.317564 4.835038 6.317816 6.471431 5.458959 9.135391 9.890839 3.171831 2.552772 3.088872 3.431649 2.444669 0.000000 5.830469 6.562341 4.891558 4.937471 4.012691 5.044126 6.658603 3.495268 2.170403 4.323992 4.699946 4.490796 1.092250 5.335175 7.078931 7.669736 5.613996 9.099647 5.511709 5.872299 7.003562 7.437393 6.451086 9.303882 10.125269 3.737725 2.513953 2.504363 4.976068 3.593125 1.765106 0.000000 5.116722 6.320102 4.666115 4.056942 3.315998 3.583254 5.009526 2.794411 2.177091 4.188076 4.189376 3.434041 1.094502 5.325093 6.456935 6.872046 5.900190 8.382726 3.895028 4.381190 7.167272 7.329157 4.733192 8.855975 9.799850 2.555619 3.086106 2.532768 4.754488 3.865451 1.764008 1.766041 0.000000 2.019003 3.378217 3.704972 6.135410 4.483660 5.314388 5.497644 4.384274 5.663393 4.849084 3.209318 5.239680 6.910687 3.997971 1.090533 2.174359 4.215130 2.806981 6.601086 4.547066 3.737642 3.186745 6.661837 3.470941 3.886687 4.700422 5.730398 5.881034 5.374269 5.710835 7.021892 7.798090 7.127991 0.000000 2.079021 3.706336 2.467328 6.616453 4.546358 5.861883 6.277205 4.022649 4.930256 4.772020 2.543120 5.635414 6.373797 3.792964 1.089478 2.177024 3.488699 2.819226 7.191699 5.254110 3.147768 3.303798 7.369272 2.780143 3.274996 4.522166 4.832119 4.946215 5.572525 5.358499 6.666280 7.088864 6.730499 1.774877 0.000000 2.711119 5.619100 2.694362 7.156735 5.167307 5.643702 5.302950 4.191376 5.105848 5.995971 2.904414 5.982775 6.413188 5.538704 2.141951 1.093746 5.487126 2.171494 6.718620 4.688794 5.527730 5.601335 6.507570 2.771186 4.001472 4.097926 5.470630 4.743267 6.836891 6.521097 6.978926 7.130547 6.396471 3.062787 2.498880 0.000000 2.660678 5.409176 3.849427 6.707147 5.103438 5.063263 4.343880 4.527466 5.803280 6.050892 3.492470 5.603093 6.932634 5.677631 2.146009 1.094304 5.972116 2.168760 6.072168 3.871576 5.884766 5.536762 5.684545 3.471867 4.526106 4.279858 6.266271 5.696455 6.671072 6.805200 7.306451 7.821041 6.798107 2.506018 3.067069 1.764433 0.000000 4.039570 3.271687 3.381203 5.742308 3.885452 6.215580 7.767235 3.765026 3.620099 3.027027 3.430886 5.202194 4.760109 2.178489 4.563375 5.830594 1.078246 6.759912 7.484316 6.501374 2.256609 3.277579 8.296618 6.460808 6.670367 4.838743 2.700498 4.094221 3.893350 2.830080 4.763249 5.102221 5.669480 4.991063 3.963857 5.738053 6.484779 0.000000 4.594354 7.063117 5.067159 9.058684 7.277150 7.479625 6.649633 6.534290 7.573595 8.034356 5.220463 7.949071 8.866890 7.367116 3.463166 2.148847 7.286293 1.096406 8.473610 6.293195 6.889859 6.758962 8.004340 2.131576 3.196841 6.397401 7.885042 7.244804 8.742852 8.706123 9.364265 9.621367 8.803674 3.773761 3.823250 2.502053 2.437046 7.700596 0.000000 4.106533 5.948841 5.115527 8.489943 6.819315 7.229883 6.686614 6.389341 7.572783 7.363143 5.047821 7.498554 8.888466 6.517255 2.780017 2.175104 6.490490 1.096105 8.347758 6.131136 5.848135 5.507942 8.034409 2.141771 2.647642 6.446882 7.742431 7.477127 7.948191 8.152302 9.200974 9.717030 8.955089 2.606313 3.166208 3.077450 2.516289 7.099542 1.757841 0.000000 5.907424 6.647898 6.874950 2.729455 3.991935 2.151404 3.321819 4.571106 5.209089 5.062146 5.849997 2.753190 4.508889 6.331611 7.261288 7.652774 7.491648 9.130774 1.075874 3.243344 8.429062 7.933109 2.244083 10.094606 10.996769 4.015865 6.012285 5.848761 4.892094 5.398052 4.123931 5.388988 3.886849 7.452420 7.977971 7.647395 7.087001 7.796994 9.491757 9.329345 0.000000 2.294692 4.368205 4.017409 3.919841 2.891642 2.153901 2.135250 2.893918 4.385804 4.159697 2.955767 2.859088 5.028512 4.468998 3.301646 3.548107 5.347624 4.958050 3.247317 1.077627 5.766781 5.205893 3.200470 6.024382 6.922797 2.449319 5.043540 4.728108 4.528694 4.975321 5.111355 6.083041 4.782301 3.479436 4.237448 3.821284 2.951760 5.903525 5.385861 5.111911 4.218134 0.000000 4.488235 3.274367 4.510665 7.277862 5.513568 7.579519 8.735630 5.534708 5.940253 4.743291 4.593026 6.724968 7.228028 3.288003 4.203165 5.548546 2.258184 5.912796 8.957802 7.496056 1.078144 2.180066 9.553562 5.381564 5.068437 6.481756 5.233257 6.286206 5.338795 5.052829 7.202244 7.722165 7.994006 4.212263 3.389490 5.827578 6.343737 2.743376 6.983311 5.950529 9.455631 6.623972 0.000000 4.068058 2.074006 5.367675 6.269524 5.070769 6.612584 7.603316 5.609768 6.574753 4.481209 4.855780 5.872494 7.665587 3.191491 3.853959 5.277126 3.300154 5.688062 7.935833 6.435766 2.241123 1.077060 8.439817 5.779159 5.535259 6.361125 6.182021 7.145858 4.642714 5.277041 7.410517 8.444099 8.226713 3.201347 3.703509 5.973691 5.683130 4.331236 6.751926 5.302415 8.484138 5.577251 2.743636 0.000000 6.379122 7.988973 7.499304 5.013613 5.589537 3.247763 2.153009 5.724623 6.636176 6.947452 6.566054 4.586537 6.297718 7.906870 7.430484 7.297379 8.971933 8.618964 2.198793 3.168372 9.678899 9.094834 1.078540 9.830736 10.880095 4.805299 7.605467 6.927863 6.962044 7.467434 6.293952 7.192874 5.444759 7.616527 8.350120 7.311114 6.451203 9.351132 8.677071 8.810847 2.768187 4.185603 10.621338 9.473192 0.000000 4.625203 6.755161 4.095047 9.327904 7.194367 8.112755 7.896857 6.261478 6.894307 7.632675 4.767752 8.220419 8.363583 6.755000 3.468312 2.844517 6.219068 2.204932 9.275662 7.225076 5.825227 6.195182 9.124484 1.089393 2.090631 6.449810 6.919689 6.442881 8.518970 8.066498 8.945923 8.910691 8.556033 4.122365 3.054288 2.636552 3.826021 6.370355 2.561589 3.092431 10.170091 6.269165 5.630150 6.413730 9.937184 0.000000 5.873729 7.021401 5.629981 10.457746 8.390255 9.624435 9.637657 7.741920 8.379117 8.461720 6.211432 9.490178 9.898546 7.257629 4.539981 4.501247 6.513251 3.506418 10.901846 8.825001 5.648618 6.047402 10.875828 2.112479 1.084240 8.164691 8.141746 8.112149 9.243662 8.929418 10.320063 10.433423 10.274878 4.749388 3.857690 4.713683 5.475750 6.772422 4.107814 3.729107 11.754709 7.778475 5.089420 6.009639 11.760970 2.431092 0.000000 5.380202 6.397538 5.863874 9.838926 7.996918 8.979683 8.843344 7.582613 8.517026 8.138765 6.098846 8.926020 9.972345 6.950559 3.942578 3.941467 6.501696 2.784781 10.233952 8.084475 5.502010 5.470589 10.130386 2.112707 1.086430 7.932804 8.382290 8.413903 8.768206 8.805117 10.266507 10.667493 10.271263 3.762471 3.609700 4.561371 4.696832 7.030676 3.502051 2.457334 11.129702 7.012743 5.158985 5.169051 10.995122 3.070471 1.848936 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941129 0.1638334 0.1321056 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.30D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25945222182 -1165.25945222 1 1.160495252287e+03 -7.381856546807e+03 2.723409834420e+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. PT373.500S Sun Jan 23 10:35:53 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Wavefunction pefurazoate CONF237 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2594522 RMSD=3.890e-09 Dipole=-0.9733924,-0.663592,0.7360522 Quadrupole=-2.365968,5.1458515,-2.7798835,2.5413124,1.3462065,10.5893584 PG=C01 [X(C18H23N3O4)] 0 0.225938198 -0.9549719804 -0.0116914848 0 -2.2754573696 -0.25721323 -1.7123738531 0 -0.3409744679 -0.9907532523 2.1719770836 0 -0.1206480222 3.4839227578 -1.6136621807 0 -0.4177543511 1.7253803716 -0.1718672899 0 1.7494303031 2.4014448369 -0.8656409524 0 3.752051835 1.4393991345 -0.9998910977 0 0.0444848293 1.1462101465 1.1013932595 0 -0.6008983723 1.8067053777 2.3314893234 0 -1.8762781697 1.76005776 -0.4153242098 0 -0.0779512455 -0.384682053 1.1626405294 0 0.3344521037 2.5986456864 -0.9188589599 0 -0.3720966831 3.3185803775 2.3649382867 0 -2.4768498102 0.4051240833 -0.5329343743 0 0.2004861399 -2.4076448135 -0.0688290266 0 1.5002068038 -2.9997077666 0.456998461 0 -3.1998873114 -0.3763260986 0.3157769957 0 1.525396723 -4.5340861497 0.3210261991 0 2.6762932329 3.4282395934 -0.9925634763 0 2.4693657647 1.2180100213 -0.895094968 0 -3.458112798 -1.6042366346 -0.3779729062 0 -2.8751210364 -1.4745491715 -1.5985706085 0 3.893938475 2.8160113154 -1.0514866814 0 0.4720579609 -5.2155650436 1.1508120095 0 -0.4703129941 -6.0295659758 0.6808566661 0 1.117549561 1.3353128271 1.1642906244 0 -1.6676999682 1.5712514911 2.3681289058 0 -0.1673115583 1.3322838797 3.2136045124 0 -2.0273126964 2.3195258472 -1.3364311617 0 -2.3823271986 2.308460761 0.3824257192 0 -0.8235912001 3.8205370992 1.505089109 0 -0.8041691253 3.7536877215 3.268821532 0 0.6966251038 3.5546687045 2.3594771619 0 0.0572533535 -2.6295591969 -1.1268937543 0 -0.6639911221 -2.7659309605 0.4890885027 0 1.6175771937 -2.7175131474 1.5071751977 0 2.3403378463 -2.5678900617 -0.0954642347 0 -3.4948813951 -0.1188338405 1.3204118389 0 2.514478888 -4.8854704123 0.6378096523 0 1.4140957887 -4.8194103488 -0.7314228488 0 2.3629178116 4.4566177402 -1.0342746475 0 1.9777073874 0.259679681 -0.8611246635 0 -4.0019859743 -2.4612592454 -0.0145047633 0 -2.8076327091 -2.1169735739 -2.4604255964 0 4.8654827148 3.2774187211 -1.1318201831 0 0.5013811626 -4.9979641955 2.2178486778 0 -1.2017204414 -6.491188341 1.3347093516 0 -0.5389507723 -6.2679908634 -0.376863961 Gaussian 16 23-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/CONF237/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 CONF237 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 2332.7500969340 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 -0.0580890555 0.000000 3.104218 0.000000 2.256342 4.400964 0.000000 4.731830 4.318454 5.865350 0.000000 2.761211 3.123283 3.588437 2.293363 0.000000 3.783622 4.897463 5.010382 2.286589 2.373831 0.000000 4.375275 6.302142 5.720075 4.422058 4.260832 2.225769 0.000000 2.384712 3.907559 2.421021 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4.284521 2.951204 1.093228 4.307186 6.505091 7.281090 4.967384 8.758966 4.317564 4.835038 6.317816 6.471431 5.458959 9.135391 9.890839 3.171831 2.552772 3.088872 3.431649 2.444669 0.000000 5.830469 6.562341 4.891558 4.937471 4.012691 5.044126 6.658603 3.495268 2.170403 4.323992 4.699946 4.490796 1.092250 5.335175 7.078931 7.669736 5.613996 9.099647 5.511709 5.872299 7.003562 7.437393 6.451086 9.303882 10.125269 3.737725 2.513953 2.504363 4.976068 3.593125 1.765106 0.000000 5.116722 6.320102 4.666115 4.056942 3.315998 3.583254 5.009526 2.794411 2.177091 4.188076 4.189376 3.434041 1.094502 5.325093 6.456935 6.872046 5.900190 8.382726 3.895028 4.381190 7.167272 7.329157 4.733192 8.855975 9.799850 2.555619 3.086106 2.532768 4.754488 3.865451 1.764008 1.766041 0.000000 2.019003 3.378217 3.704972 6.135410 4.483660 5.314388 5.497644 4.384274 5.663393 4.849084 3.209318 5.239680 6.910687 3.997971 1.090533 2.174359 4.215130 2.806981 6.601086 4.547066 3.737642 3.186745 6.661837 3.470941 3.886687 4.700422 5.730398 5.881034 5.374269 5.710835 7.021892 7.798090 7.127991 0.000000 2.079021 3.706336 2.467328 6.616453 4.546358 5.861883 6.277205 4.022649 4.930256 4.772020 2.543120 5.635414 6.373797 3.792964 1.089478 2.177024 3.488699 2.819226 7.191699 5.254110 3.147768 3.303798 7.369272 2.780143 3.274996 4.522166 4.832119 4.946215 5.572525 5.358499 6.666280 7.088864 6.730499 1.774877 0.000000 2.711119 5.619100 2.694362 7.156735 5.167307 5.643702 5.302950 4.191376 5.105848 5.995971 2.904414 5.982775 6.413188 5.538704 2.141951 1.093746 5.487126 2.171494 6.718620 4.688794 5.527730 5.601335 6.507570 2.771186 4.001472 4.097926 5.470630 4.743267 6.836891 6.521097 6.978926 7.130547 6.396471 3.062787 2.498880 0.000000 2.660678 5.409176 3.849427 6.707147 5.103438 5.063263 4.343880 4.527466 5.803280 6.050892 3.492470 5.603093 6.932634 5.677631 2.146009 1.094304 5.972116 2.168760 6.072168 3.871576 5.884766 5.536762 5.684545 3.471867 4.526106 4.279858 6.266271 5.696455 6.671072 6.805200 7.306451 7.821041 6.798107 2.506018 3.067069 1.764433 0.000000 4.039570 3.271687 3.381203 5.742308 3.885452 6.215580 7.767235 3.765026 3.620099 3.027027 3.430886 5.202194 4.760109 2.178489 4.563375 5.830594 1.078246 6.759912 7.484316 6.501374 2.256609 3.277579 8.296618 6.460808 6.670367 4.838743 2.700498 4.094221 3.893350 2.830080 4.763249 5.102221 5.669480 4.991063 3.963857 5.738053 6.484779 0.000000 4.594354 7.063117 5.067159 9.058684 7.277150 7.479625 6.649633 6.534290 7.573595 8.034356 5.220463 7.949071 8.866890 7.367116 3.463166 2.148847 7.286293 1.096406 8.473610 6.293195 6.889859 6.758962 8.004340 2.131576 3.196841 6.397401 7.885042 7.244804 8.742852 8.706123 9.364265 9.621367 8.803674 3.773761 3.823250 2.502053 2.437046 7.700596 0.000000 4.106533 5.948841 5.115527 8.489943 6.819315 7.229883 6.686614 6.389341 7.572783 7.363143 5.047821 7.498554 8.888466 6.517255 2.780017 2.175104 6.490490 1.096105 8.347758 6.131136 5.848135 5.507942 8.034409 2.141771 2.647642 6.446882 7.742431 7.477127 7.948191 8.152302 9.200974 9.717030 8.955089 2.606313 3.166208 3.077450 2.516289 7.099542 1.757841 0.000000 5.907424 6.647898 6.874950 2.729455 3.991935 2.151404 3.321819 4.571106 5.209089 5.062146 5.849997 2.753190 4.508889 6.331611 7.261288 7.652774 7.491648 9.130774 1.075874 3.243344 8.429062 7.933109 2.244083 10.094606 10.996769 4.015865 6.012285 5.848761 4.892094 5.398052 4.123931 5.388988 3.886849 7.452420 7.977971 7.647395 7.087001 7.796994 9.491757 9.329345 0.000000 2.294692 4.368205 4.017409 3.919841 2.891642 2.153901 2.135250 2.893918 4.385804 4.159697 2.955767 2.859088 5.028512 4.468998 3.301646 3.548107 5.347624 4.958050 3.247317 1.077627 5.766781 5.205893 3.200470 6.024382 6.922797 2.449319 5.043540 4.728108 4.528694 4.975321 5.111355 6.083041 4.782301 3.479436 4.237448 3.821284 2.951760 5.903525 5.385861 5.111911 4.218134 0.000000 4.488235 3.274367 4.510665 7.277862 5.513568 7.579519 8.735630 5.534708 5.940253 4.743291 4.593026 6.724968 7.228028 3.288003 4.203165 5.548546 2.258184 5.912796 8.957802 7.496056 1.078144 2.180066 9.553562 5.381564 5.068437 6.481756 5.233257 6.286206 5.338795 5.052829 7.202244 7.722165 7.994006 4.212263 3.389490 5.827578 6.343737 2.743376 6.983311 5.950529 9.455631 6.623972 0.000000 4.068058 2.074006 5.367675 6.269524 5.070769 6.612584 7.603316 5.609768 6.574753 4.481209 4.855780 5.872494 7.665587 3.191491 3.853959 5.277126 3.300154 5.688062 7.935833 6.435766 2.241123 1.077060 8.439817 5.779159 5.535259 6.361125 6.182021 7.145858 4.642714 5.277041 7.410517 8.444099 8.226713 3.201347 3.703509 5.973691 5.683130 4.331236 6.751926 5.302415 8.484138 5.577251 2.743636 0.000000 6.379122 7.988973 7.499304 5.013613 5.589537 3.247763 2.153009 5.724623 6.636176 6.947452 6.566054 4.586537 6.297718 7.906870 7.430484 7.297379 8.971933 8.618964 2.198793 3.168372 9.678899 9.094834 1.078540 9.830736 10.880095 4.805299 7.605467 6.927863 6.962044 7.467434 6.293952 7.192874 5.444759 7.616527 8.350120 7.311114 6.451203 9.351132 8.677071 8.810847 2.768187 4.185603 10.621338 9.473192 0.000000 4.625203 6.755161 4.095047 9.327904 7.194367 8.112755 7.896857 6.261478 6.894307 7.632675 4.767752 8.220419 8.363583 6.755000 3.468312 2.844517 6.219068 2.204932 9.275662 7.225076 5.825227 6.195182 9.124484 1.089393 2.090631 6.449810 6.919689 6.442881 8.518970 8.066498 8.945923 8.910691 8.556033 4.122365 3.054288 2.636552 3.826021 6.370355 2.561589 3.092431 10.170091 6.269165 5.630150 6.413730 9.937184 0.000000 5.873729 7.021401 5.629981 10.457746 8.390255 9.624435 9.637657 7.741920 8.379117 8.461720 6.211432 9.490178 9.898546 7.257629 4.539981 4.501247 6.513251 3.506418 10.901846 8.825001 5.648618 6.047402 10.875828 2.112479 1.084240 8.164691 8.141746 8.112149 9.243662 8.929418 10.320063 10.433423 10.274878 4.749388 3.857690 4.713683 5.475750 6.772422 4.107814 3.729107 11.754709 7.778475 5.089420 6.009639 11.760970 2.431092 0.000000 5.380202 6.397538 5.863874 9.838926 7.996918 8.979683 8.843344 7.582613 8.517026 8.138765 6.098846 8.926020 9.972345 6.950559 3.942578 3.941467 6.501696 2.784781 10.233952 8.084475 5.502010 5.470589 10.130386 2.112707 1.086430 7.932804 8.382290 8.413903 8.768206 8.805117 10.266507 10.667493 10.271263 3.762471 3.609700 4.561371 4.696832 7.030676 3.502051 2.457334 11.129702 7.012743 5.158985 5.169051 10.995122 3.070471 1.848936 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941129 0.1638334 0.1321056 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.30D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25945222182 -1165.25945222179 0.000000000025 -1165.25945222 2 1.160495251471e+03 -7.381856544271e+03 2.723409832700e+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 5.0753 244.29 0.0277 0.000 90 93 0.12701 92 93 0.65794 92 94 -0.13494 -1165.07293677 2 Singlet-A 5.1714 239.75 0.0373 0.000 88 93 0.16371 91 93 0.64041 91 94 -0.13806 3 Singlet-A 5.3182 233.13 0.0592 0.000 91 93 -0.10280 91 94 -0.24963 92 93 0.13146 92 94 0.58995 4 Singlet-A 5.3828 230.33 0.0139 0.000 88 93 -0.11117 91 93 0.15333 91 94 0.57615 92 94 0.30180 5 Singlet-A 5.4208 228.72 0.0009 0.000 88 93 -0.37778 88 94 0.17845 90 93 0.42676 91 93 0.17006 91 94 -0.20526 92 93 -0.15397 6 Singlet-A 5.4493 227.52 0.0014 0.000 85 94 -0.18057 85 97 -0.11797 88 93 0.23319 90 93 0.10324 90 94 0.53333 90 96 -0.10267 90 97 0.16483 92 94 -0.11398 7 Singlet-A 5.7590 215.29 0.0944 0.000 88 93 0.39391 90 93 0.42029 90 94 -0.16537 91 95 0.10396 91 96 -0.16041 92 95 -0.11056 92 96 0.14492 8 Singlet-A 5.7961 213.91 0.0108 0.000 88 93 0.12149 90 93 0.15700 91 96 0.38869 91 97 0.29611 91 98 -0.10847 91 99 0.12706 92 96 -0.33207 92 97 -0.21809 9 Singlet-A 5.8458 212.09 0.0025 0.000 91 96 -0.24629 92 95 0.56693 92 96 -0.23559 92 99 0.11337 10 Singlet-A 5.8885 210.55 0.0355 0.000 87 93 0.18268 91 95 0.55817 91 97 -0.11075 91 98 -0.14125 92 95 -0.17063 92 96 -0.16701 PT28856.700S Sun Jan 23 11:36:09 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Electronic spectrum pefurazoate CONF237 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2594522 RMSD=2.701e-09 PG=C01 [X(C18H23N3O4)] 0 0.225938198 -0.9549719804 -0.0116914848 0 -2.2754573696 -0.25721323 -1.7123738531 0 -0.3409744679 -0.9907532523 2.1719770836 0 -0.1206480222 3.4839227578 -1.6136621807 0 -0.4177543511 1.7253803716 -0.1718672899 0 1.7494303031 2.4014448369 -0.8656409524 0 3.752051835 1.4393991345 -0.9998910977 0 0.0444848293 1.1462101465 1.1013932595 0 -0.6008983723 1.8067053777 2.3314893234 0 -1.8762781697 1.76005776 -0.4153242098 0 -0.0779512455 -0.384682053 1.1626405294 0 0.3344521037 2.5986456864 -0.9188589599 0 -0.3720966831 3.3185803775 2.3649382867 0 -2.4768498102 0.4051240833 -0.5329343743 0 0.2004861399 -2.4076448135 -0.0688290266 0 1.5002068038 -2.9997077666 0.456998461 0 -3.1998873114 -0.3763260986 0.3157769957 0 1.525396723 -4.5340861497 0.3210261991 0 2.6762932329 3.4282395934 -0.9925634763 0 2.4693657647 1.2180100213 -0.895094968 0 -3.458112798 -1.6042366346 -0.3779729062 0 -2.8751210364 -1.4745491715 -1.5985706085 0 3.893938475 2.8160113154 -1.0514866814 0 0.4720579609 -5.2155650436 1.1508120095 0 -0.4703129941 -6.0295659758 0.6808566661 0 1.117549561 1.3353128271 1.1642906244 0 -1.6676999682 1.5712514911 2.3681289058 0 -0.1673115583 1.3322838797 3.2136045124 0 -2.0273126964 2.3195258472 -1.3364311617 0 -2.3823271986 2.308460761 0.3824257192 0 -0.8235912001 3.8205370992 1.505089109 0 -0.8041691253 3.7536877215 3.268821532 0 0.6966251038 3.5546687045 2.3594771619 0 0.0572533535 -2.6295591969 -1.1268937543 0 -0.6639911221 -2.7659309605 0.4890885027 0 1.6175771937 -2.7175131474 1.5071751977 0 2.3403378463 -2.5678900617 -0.0954642347 0 -3.4948813951 -0.1188338405 1.3204118389 0 2.514478888 -4.8854704123 0.6378096523 0 1.4140957887 -4.8194103488 -0.7314228488 0 2.3629178116 4.4566177402 -1.0342746475 0 1.9777073874 0.259679681 -0.8611246635 0 -4.0019859743 -2.4612592454 -0.0145047633 0 -2.8076327091 -2.1169735739 -2.4604255964 0 4.8654827148 3.2774187211 -1.1318201831 0 0.5013811626 -4.9979641955 2.2178486778 0 -1.2017204414 -6.491188341 1.3347093516 0 -0.5389507723 -6.2679908634 -0.376863961 Gaussian 16 23-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/CONF237/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 CONF237 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 2332.7500969340 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 -0.0580890555 0.000000 3.104218 0.000000 2.256342 4.400964 0.000000 4.731830 4.318454 5.865350 0.000000 2.761211 3.123283 3.588437 2.293363 0.000000 3.783622 4.897463 5.010382 2.286589 2.373831 0.000000 4.375275 6.302142 5.720075 4.422058 4.260832 2.225769 0.000000 2.384712 3.907559 2.421021 3.586599 1.473192 2.889927 4.271699 0.000000 3.714972 4.839084 2.814033 4.313690 2.511364 4.012406 5.493741 1.538151 0.000000 3.457401 2.431268 4.076548 2.736779 1.479110 3.709437 5.667684 2.523207 3.028821 0.000000 1.340386 3.620910 1.206343 4.761910 2.519671 3.900737 4.761590 1.537001 2.538082 3.213077 0.000000 3.669186 3.949332 4.784689 1.213912 1.373464 1.429645 3.609765 2.505009 3.473732 2.417458 3.661005 0.000000 4.926385 5.747483 4.313764 3.989966 2.995956 3.972236 5.644643 2.547406 1.529456 3.524403 3.904638 3.435235 0.000000 3.070280 1.367599 3.718465 4.024756 2.472513 4.685876 6.331429 3.094732 3.699804 1.486729 3.041954 3.586627 4.616912 0.000000 1.454019 3.668227 2.705915 6.099197 4.180279 5.114829 5.317917 3.744815 4.915739 4.669342 2.384622 5.079709 6.248258 3.910907 0.000000 2.454460 5.146173 3.219782 6.996590 5.138142 5.566322 5.186425 4.441059 5.570455 5.900590 3.134784 5.881626 6.860504 5.328210 1.521942 0.000000 3.489749 2.232074 3.463579 5.301507 3.520686 5.797198 7.304608 3.668959 3.947590 2.617362 3.234769 4.781876 5.084073 1.361528 3.979537 5.384511 0.000000 3.822218 6.072302 4.411867 8.410764 6.572648 7.039884 6.510403 5.921810 6.983461 7.192347 4.527316 7.336997 8.333212 6.414283 2.535573 1.540597 6.294069 0.000000 5.116531 6.214541 6.216568 2.865614 3.625797 1.389061 2.261149 4.064324 4.941527 4.882821 5.173890 2.485534 4.536246 5.992109 6.406282 6.693498 7.121515 8.151608 0.000000 3.245800 5.035631 4.709945 3.515519 3.019262 1.385530 1.305863 3.141842 4.492653 4.405521 3.645781 2.542553 4.807715 5.025634 4.356134 4.533935 6.012366 5.954548 2.222034 0.000000 3.758715 2.234675 4.073716 6.209264 4.513603 6.588005 7.850922 4.692725 5.209548 3.717805 3.909769 5.686856 6.425044 2.241522 3.758508 5.218185 1.433783 5.823056 7.958296 6.585400 0.000000 3.522033 1.361784 4.568696 5.672195 4.279449 6.078404 7.264223 4.762592 5.602151 3.586146 4.078757 5.230132 6.704374 2.197128 3.559513 5.069020 2.230761 5.692993 7.431203 6.025636 1.358881 0.000000 5.362436 6.924083 6.543444 4.108412 4.533641 2.192104 1.384866 4.716081 5.715486 5.900436 5.560819 3.568583 5.488496 6.831414 6.472541 6.467462 7.898278 7.843323 1.364168 2.146503 8.604933 8.032956 0.000000 4.423194 6.350742 4.421859 9.147388 7.121655 7.982268 7.724793 6.376319 7.201216 7.525077 4.862107 8.084823 8.661313 6.566826 3.073384 2.539388 6.131778 1.504154 9.174316 7.040303 5.552037 5.723453 9.003644 0.000000 5.168742 6.504318 5.256406 9.792525 7.801865 8.854426 8.742924 7.206499 8.009294 7.991032 5.678977 8.812081 9.499138 6.848702 3.759031 3.621202 6.288321 2.519682 10.107005 7.978264 5.443492 5.632679 10.014586 1.330984 0.000000 2.724575 4.724810 2.924604 3.723799 2.072349 2.378347 3.411029 1.091414 2.130171 3.411539 2.094662 2.559055 2.755712 4.082344 4.046149 4.408979 4.721223 5.943676 3.385564 2.466219 5.652983 5.609826 3.848438 6.582617 7.549600 0.000000 3.953633 4.512555 2.891806 4.680421 2.835084 4.777370 6.382371 2.171832 1.093090 2.797635 2.793954 3.983521 2.175260 3.229666 5.025982 5.880623 3.217577 7.187603 5.797666 5.280977 4.564031 5.144849 6.646429 7.219509 7.877376 3.043437 0.000000 3.973502 5.588921 2.551793 5.285284 3.417406 4.632197 5.755556 2.130943 1.091421 4.033941 2.676268 4.351171 2.169688 4.497793 4.989660 5.398671 4.529158 6.756224 5.492811 4.883292 5.687878 6.194156 6.073401 6.894797 7.791242 2.418794 1.738706 0.000000 4.189798 2.615816 5.109854 2.251232 2.073619 3.806855 5.855676 3.407639 3.968789 1.088234 4.166306 2.414582 4.175881 2.124294 5.377364 6.629784 3.372290 7.895626 4.844729 4.650616 4.285060 3.896473 5.948858 8.319304 8.729320 4.136719 3.796446 5.013689 0.000000 4.196233 3.313954 4.272520 3.237479 2.122915 4.317144 6.347966 2.785167 2.687768 1.092354 3.629311 3.026291 2.998620 2.114121 5.395944 6.576951 2.807299 7.880008 5.360424 5.134206 4.128525 4.298646 6.457958 8.083866 8.559647 3.715840 2.235439 3.724888 1.755171 0.000000 5.119338 5.393332 4.881206 3.214661 2.714142 3.775530 5.734218 2.840519 2.188161 3.006944 4.284521 2.951204 1.093228 4.307186 6.505091 7.281090 4.967384 8.758966 4.317564 4.835038 6.317816 6.471431 5.458959 9.135391 9.890839 3.171831 2.552772 3.088872 3.431649 2.444669 0.000000 5.830469 6.562341 4.891558 4.937471 4.012691 5.044126 6.658603 3.495268 2.170403 4.323992 4.699946 4.490796 1.092250 5.335175 7.078931 7.669736 5.613996 9.099647 5.511709 5.872299 7.003562 7.437393 6.451086 9.303882 10.125269 3.737725 2.513953 2.504363 4.976068 3.593125 1.765106 0.000000 5.116722 6.320102 4.666115 4.056942 3.315998 3.583254 5.009526 2.794411 2.177091 4.188076 4.189376 3.434041 1.094502 5.325093 6.456935 6.872046 5.900190 8.382726 3.895028 4.381190 7.167272 7.329157 4.733192 8.855975 9.799850 2.555619 3.086106 2.532768 4.754488 3.865451 1.764008 1.766041 0.000000 2.019003 3.378217 3.704972 6.135410 4.483660 5.314388 5.497644 4.384274 5.663393 4.849084 3.209318 5.239680 6.910687 3.997971 1.090533 2.174359 4.215130 2.806981 6.601086 4.547066 3.737642 3.186745 6.661837 3.470941 3.886687 4.700422 5.730398 5.881034 5.374269 5.710835 7.021892 7.798090 7.127991 0.000000 2.079021 3.706336 2.467328 6.616453 4.546358 5.861883 6.277205 4.022649 4.930256 4.772020 2.543120 5.635414 6.373797 3.792964 1.089478 2.177024 3.488699 2.819226 7.191699 5.254110 3.147768 3.303798 7.369272 2.780143 3.274996 4.522166 4.832119 4.946215 5.572525 5.358499 6.666280 7.088864 6.730499 1.774877 0.000000 2.711119 5.619100 2.694362 7.156735 5.167307 5.643702 5.302950 4.191376 5.105848 5.995971 2.904414 5.982775 6.413188 5.538704 2.141951 1.093746 5.487126 2.171494 6.718620 4.688794 5.527730 5.601335 6.507570 2.771186 4.001472 4.097926 5.470630 4.743267 6.836891 6.521097 6.978926 7.130547 6.396471 3.062787 2.498880 0.000000 2.660678 5.409176 3.849427 6.707147 5.103438 5.063263 4.343880 4.527466 5.803280 6.050892 3.492470 5.603093 6.932634 5.677631 2.146009 1.094304 5.972116 2.168760 6.072168 3.871576 5.884766 5.536762 5.684545 3.471867 4.526106 4.279858 6.266271 5.696455 6.671072 6.805200 7.306451 7.821041 6.798107 2.506018 3.067069 1.764433 0.000000 4.039570 3.271687 3.381203 5.742308 3.885452 6.215580 7.767235 3.765026 3.620099 3.027027 3.430886 5.202194 4.760109 2.178489 4.563375 5.830594 1.078246 6.759912 7.484316 6.501374 2.256609 3.277579 8.296618 6.460808 6.670367 4.838743 2.700498 4.094221 3.893350 2.830080 4.763249 5.102221 5.669480 4.991063 3.963857 5.738053 6.484779 0.000000 4.594354 7.063117 5.067159 9.058684 7.277150 7.479625 6.649633 6.534290 7.573595 8.034356 5.220463 7.949071 8.866890 7.367116 3.463166 2.148847 7.286293 1.096406 8.473610 6.293195 6.889859 6.758962 8.004340 2.131576 3.196841 6.397401 7.885042 7.244804 8.742852 8.706123 9.364265 9.621367 8.803674 3.773761 3.823250 2.502053 2.437046 7.700596 0.000000 4.106533 5.948841 5.115527 8.489943 6.819315 7.229883 6.686614 6.389341 7.572783 7.363143 5.047821 7.498554 8.888466 6.517255 2.780017 2.175104 6.490490 1.096105 8.347758 6.131136 5.848135 5.507942 8.034409 2.141771 2.647642 6.446882 7.742431 7.477127 7.948191 8.152302 9.200974 9.717030 8.955089 2.606313 3.166208 3.077450 2.516289 7.099542 1.757841 0.000000 5.907424 6.647898 6.874950 2.729455 3.991935 2.151404 3.321819 4.571106 5.209089 5.062146 5.849997 2.753190 4.508889 6.331611 7.261288 7.652774 7.491648 9.130774 1.075874 3.243344 8.429062 7.933109 2.244083 10.094606 10.996769 4.015865 6.012285 5.848761 4.892094 5.398052 4.123931 5.388988 3.886849 7.452420 7.977971 7.647395 7.087001 7.796994 9.491757 9.329345 0.000000 2.294692 4.368205 4.017409 3.919841 2.891642 2.153901 2.135250 2.893918 4.385804 4.159697 2.955767 2.859088 5.028512 4.468998 3.301646 3.548107 5.347624 4.958050 3.247317 1.077627 5.766781 5.205893 3.200470 6.024382 6.922797 2.449319 5.043540 4.728108 4.528694 4.975321 5.111355 6.083041 4.782301 3.479436 4.237448 3.821284 2.951760 5.903525 5.385861 5.111911 4.218134 0.000000 4.488235 3.274367 4.510665 7.277862 5.513568 7.579519 8.735630 5.534708 5.940253 4.743291 4.593026 6.724968 7.228028 3.288003 4.203165 5.548546 2.258184 5.912796 8.957802 7.496056 1.078144 2.180066 9.553562 5.381564 5.068437 6.481756 5.233257 6.286206 5.338795 5.052829 7.202244 7.722165 7.994006 4.212263 3.389490 5.827578 6.343737 2.743376 6.983311 5.950529 9.455631 6.623972 0.000000 4.068058 2.074006 5.367675 6.269524 5.070769 6.612584 7.603316 5.609768 6.574753 4.481209 4.855780 5.872494 7.665587 3.191491 3.853959 5.277126 3.300154 5.688062 7.935833 6.435766 2.241123 1.077060 8.439817 5.779159 5.535259 6.361125 6.182021 7.145858 4.642714 5.277041 7.410517 8.444099 8.226713 3.201347 3.703509 5.973691 5.683130 4.331236 6.751926 5.302415 8.484138 5.577251 2.743636 0.000000 6.379122 7.988973 7.499304 5.013613 5.589537 3.247763 2.153009 5.724623 6.636176 6.947452 6.566054 4.586537 6.297718 7.906870 7.430484 7.297379 8.971933 8.618964 2.198793 3.168372 9.678899 9.094834 1.078540 9.830736 10.880095 4.805299 7.605467 6.927863 6.962044 7.467434 6.293952 7.192874 5.444759 7.616527 8.350120 7.311114 6.451203 9.351132 8.677071 8.810847 2.768187 4.185603 10.621338 9.473192 0.000000 4.625203 6.755161 4.095047 9.327904 7.194367 8.112755 7.896857 6.261478 6.894307 7.632675 4.767752 8.220419 8.363583 6.755000 3.468312 2.844517 6.219068 2.204932 9.275662 7.225076 5.825227 6.195182 9.124484 1.089393 2.090631 6.449810 6.919689 6.442881 8.518970 8.066498 8.945923 8.910691 8.556033 4.122365 3.054288 2.636552 3.826021 6.370355 2.561589 3.092431 10.170091 6.269165 5.630150 6.413730 9.937184 0.000000 5.873729 7.021401 5.629981 10.457746 8.390255 9.624435 9.637657 7.741920 8.379117 8.461720 6.211432 9.490178 9.898546 7.257629 4.539981 4.501247 6.513251 3.506418 10.901846 8.825001 5.648618 6.047402 10.875828 2.112479 1.084240 8.164691 8.141746 8.112149 9.243662 8.929418 10.320063 10.433423 10.274878 4.749388 3.857690 4.713683 5.475750 6.772422 4.107814 3.729107 11.754709 7.778475 5.089420 6.009639 11.760970 2.431092 0.000000 5.380202 6.397538 5.863874 9.838926 7.996918 8.979683 8.843344 7.582613 8.517026 8.138765 6.098846 8.926020 9.972345 6.950559 3.942578 3.941467 6.501696 2.784781 10.233952 8.084475 5.502010 5.470589 10.130386 2.112707 1.086430 7.932804 8.382290 8.413903 8.768206 8.805117 10.266507 10.667493 10.271263 3.762471 3.609700 4.561371 4.696832 7.030676 3.502051 2.457334 11.129702 7.012743 5.158985 5.169051 10.995122 3.070471 1.848936 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941129 0.1638334 0.1321056 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= 1.91D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.53D-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= 1317 1314 1317 1317 1317 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26573709764 -1165.33985946631 -0.074122368669 -1165.33979122854 0.000068237771 -1165.34016247171 -0.000371243169 -1165.34024631018 -0.000083838467 -1165.34025392483 -0.000007614649 -1165.34025459759 -0.000000672765 -1165.34025465780 -0.000000060208 -1165.34025466923 -0.000000011430 -1165.34025466997 -0.000000000744 -1165.34025466983 0.000000000142 -1165.34025467 11 1.160143040844e+03 -7.381949871309e+03 2.723774567917e+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. PT21049.200S Sun Jan 23 12:20:05 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Single Point pefurazoate CONF237 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3402547 RMSD=5.896e-09 Dipole=-0.9460361,-0.6496471,0.6947592 Quadrupole=-2.269111,4.8449442,-2.5758332,2.3176497,1.3563065,10.3908274 PG=C01 [X(C18H23N3O4)] 0 0.225938198 -0.9549719804 -0.0116914848 0 -2.2754573696 -0.25721323 -1.7123738531 0 -0.3409744679 -0.9907532523 2.1719770836 0 -0.1206480222 3.4839227578 -1.6136621807 0 -0.4177543511 1.7253803716 -0.1718672899 0 1.7494303031 2.4014448369 -0.8656409524 0 3.752051835 1.4393991345 -0.9998910977 0 0.0444848293 1.1462101465 1.1013932595 0 -0.6008983723 1.8067053777 2.3314893234 0 -1.8762781697 1.76005776 -0.4153242098 0 -0.0779512455 -0.384682053 1.1626405294 0 0.3344521037 2.5986456864 -0.9188589599 0 -0.3720966831 3.3185803775 2.3649382867 0 -2.4768498102 0.4051240833 -0.5329343743 0 0.2004861399 -2.4076448135 -0.0688290266 0 1.5002068038 -2.9997077666 0.456998461 0 -3.1998873114 -0.3763260986 0.3157769957 0 1.525396723 -4.5340861497 0.3210261991 0 2.6762932329 3.4282395934 -0.9925634763 0 2.4693657647 1.2180100213 -0.895094968 0 -3.458112798 -1.6042366346 -0.3779729062 0 -2.8751210364 -1.4745491715 -1.5985706085 0 3.893938475 2.8160113154 -1.0514866814 0 0.4720579609 -5.2155650436 1.1508120095 0 -0.4703129941 -6.0295659758 0.6808566661 0 1.117549561 1.3353128271 1.1642906244 0 -1.6676999682 1.5712514911 2.3681289058 0 -0.1673115583 1.3322838797 3.2136045124 0 -2.0273126964 2.3195258472 -1.3364311617 0 -2.3823271986 2.308460761 0.3824257192 0 -0.8235912001 3.8205370992 1.505089109 0 -0.8041691253 3.7536877215 3.268821532 0 0.6966251038 3.5546687045 2.3594771619 0 0.0572533535 -2.6295591969 -1.1268937543 0 -0.6639911221 -2.7659309605 0.4890885027 0 1.6175771937 -2.7175131474 1.5071751977 0 2.3403378463 -2.5678900617 -0.0954642347 0 -3.4948813951 -0.1188338405 1.3204118389 0 2.514478888 -4.8854704123 0.6378096523 0 1.4140957887 -4.8194103488 -0.7314228488 0 2.3629178116 4.4566177402 -1.0342746475 0 1.9777073874 0.259679681 -0.8611246635 0 -4.0019859743 -2.4612592454 -0.0145047633 0 -2.8076327091 -2.1169735739 -2.4604255964 0 4.8654827148 3.2774187211 -1.1318201831 0 0.5013811626 -4.9979641955 2.2178486778 0 -1.2017204414 -6.491188341 1.3347093516 0 -0.5389507723 -6.2679908634 -0.376863961