Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization pefurazoate CONF456 gas EM64L-G16RevC.01 14-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-3045754/Gau-13916.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045754/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF456/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 CONF456 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 1.3253 1.435 1.3515 1.3463 1.2001 1.204 1.4641 1.466 1.3681 1.4119 1.3783 1.3716 1.2934 1.3711 1.5281 1.529 1.0893 1.5215 1.0911 1.0932 1.4831 1.0913 1.0895 1.0915 1.0903 1.0894 1.3529 1.5156 1.0907 1.0896 1.5314 1.0915 1.0947 1.4264 1.0769 1.496 1.0919 1.0946 1.3565 1.0754 1.0773 1.3515 1.0769 1.0773 1.0779 1.3268 1.0877 1.0817 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 48 118.8454 107.5276 117.4215 123.2208 114.4392 123.9492 128.6289 106.3535 105.7362 112.8255 109.0569 107.8401 111.3321 107.6124 107.9935 112.5275 110.8388 107.5486 110.4324 109.6184 105.5936 111.8378 111.2111 107.9416 108.9891 109.6331 107.1042 124.7702 111.3057 123.9228 123.8659 119.888 116.2113 111.7177 112.3196 110.4501 107.6989 107.3385 107.0678 117.2893 109.8555 132.8543 111.7979 110.0342 104.5204 110.7671 110.9019 108.6076 114.1246 109.7917 106.8604 110.0461 109.4773 106.1956 106.3526 125.9956 127.64 112.61 110.5024 107.9574 110.5214 109.1241 105.8572 105.3921 122.063 132.5449 111.8079 122.4457 125.7375 105.8313 127.5525 126.6145 110.4319 116.6053 132.9628 110.6851 121.4907 127.8238 125.6504 115.6889 118.6567 121.322 122.6054 116.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.2232 -177.1776 86.5107 -37.0144 -153.4561 -179.6905 0.0163 -0.2378 179.7908 -58.4215 65.8389 -177.128 95.3367 -140.4029 -23.3698 -133.1112 104.7792 -12.4321 70.8615 -51.2482 -168.4594 -142.9945 39.1613 11.4677 -166.3766 25.3965 -156.6681 -141.127 36.8084 -170.6449 9.2641 -1.5821 178.3269 169.648 -9.3194 1.271 -177.6964 -0.3935 178.533 -0.6656 179.5405 -59.0285 65.1847 -179.8521 177.9694 -57.8174 57.1457 59.8106 -175.9762 -61.013 90.2583 -90.1385 -144.6064 34.9968 -26.6773 152.9258 -54.5291 66.6197 -173.9281 -178.9664 -57.8176 61.6346 65.1 -173.7512 -54.299 70.1295 -109.4943 -166.4961 13.88 -49.5602 130.8159 0.1949 -178.6276 179.8395 1.0169 60.5567 -63.521 -178.28 -176.3328 59.5895 -55.1695 -55.6612 -179.7389 65.502 61.1095 -63.0261 -178.3572 -174.9495 60.9149 -54.4161 -58.5917 177.2727 61.9417 -0.3292 -179.8594 178.4678 -1.0624 -118.3956 60.8548 5.7294 -175.0201 121.7434 -59.0061 1.4194 -178.8031 -178.4759 1.3017 0.3506 -179.6844 179.8867 -0.1483 179.7804 -1.1145 0.5502 179.6552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2379.9859478997 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= 1.25D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00330 0.00395 0.00422 0.00529 0.00614 0.00702 0.00984 0.01128 0.01397 0.01567 0.01750 0.01783 0.01945 0.01973 0.02236 0.02256 0.02299 0.02361 0.02422 0.02475 0.02530 0.02622 0.02724 0.03057 0.03064 0.03221 0.03554 0.03640 0.03988 0.04287 0.04535 0.04660 0.04912 0.04924 0.05035 0.05376 0.05465 0.05504 0.05594 0.05622 0.05963 0.06399 0.07178 0.07572 0.08334 0.08544 0.09336 0.09499 0.10084 0.11684 0.12239 0.12660 0.12981 0.13325 0.14447 0.15213 0.15762 0.15925 0.15986 0.15999 0.16001 0.16002 0.16007 0.16009 0.16017 0.16107 0.16259 0.19121 0.20861 0.21842 0.22045 0.22095 0.22238 0.22594 0.23001 0.23219 0.23452 0.23598 0.23846 0.24078 0.25015 0.25272 0.25546 0.27121 0.28892 0.29419 0.30151 0.30550 0.30727 0.31010 0.32671 0.32975 0.34219 0.34293 0.34461 0.34588 0.34609 0.34641 0.34708 0.34723 0.34779 0.34825 0.34873 0.34908 0.34988 0.35051 0.35100 0.35531 0.35593 0.35812 0.36291 0.36302 0.36331 0.36377 0.36561 0.36612 0.37186 0.37894 0.39653 0.42678 0.43704 0.45851 0.47211 0.47879 0.48510 0.49308 0.50987 0.53262 0.54929 0.55705 0.59388 0.60702 0.65857 0.71407 0.99662 1.03461 1.05478 -2.97166627e-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 2.53398 2.75623 2.59494 2.57614 2.27897 2.29635 2.79668 2.80805 2.59215 2.69538 2.62776 2.62226 2.46619 2.61823 2.89917 2.89739 2.05433 2.89128 2.06356 2.06899 2.81651 2.06209 2.05648 2.06803 2.06566 2.06390 2.57196 2.87647 2.06068 2.05889 2.91257 2.06364 2.07257 2.70941 2.03583 2.84020 2.06695 2.07034 2.57597 2.03278 2.03603 2.56741 2.03786 2.03517 2.03810 2.51613 2.06055 2.04934 2.05107 2.06010 1.87037 2.04863 2.16349 1.99954 2.14901 2.26126 1.85575 1.84770 1.97399 1.87883 1.87686 1.95774 1.89268 1.87996 1.96071 1.92100 1.86947 1.93707 1.92578 1.84512 1.97300 1.90521 1.87779 1.91850 1.88812 1.89956 2.18290 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2.59215 2.69538 2.62777 2.62226 2.46619 2.61823 2.89917 2.89738 2.05433 2.89128 2.06355 2.06898 2.81650 2.06208 2.05648 2.06802 2.06566 2.06390 2.57196 2.87648 2.06068 2.05889 2.91257 2.06364 2.07257 2.70940 2.03583 2.84021 2.06695 2.07034 2.57595 2.03278 2.03603 2.56741 2.03786 2.03517 2.03810 2.51613 2.06055 2.04934 2.05108 2.06011 1.87036 2.04865 2.16351 1.99953 2.14900 2.26127 1.85574 1.84770 1.97397 1.87884 1.87686 1.95772 1.89268 1.88000 1.96068 1.92100 1.86946 1.93708 1.92580 1.84514 1.97297 1.90519 1.87780 1.91848 1.88815 1.89959 2.18289 1.92743 2.17243 2.15569 2.08955 2.03747 1.94373 1.94683 1.93110 1.87973 1.88109 1.87851 2.02992 1.91450 2.33876 1.92700 1.89889 1.81083 1.94809 1.95209 1.92165 1.98110 1.90101 1.87442 1.91416 1.91935 1.87021 1.85994 2.18567 2.23745 1.97360 1.91349 1.88527 1.92695 1.90794 1.85214 1.84294 2.11113 2.32901 1.94647 2.12949 2.20715 1.85443 2.22343 2.20532 1.92554 2.02424 2.33335 1.93150 2.11774 2.23393 2.19380 2.01486 2.07448 2.12023 2.13091 2.03202 0.11613 -2.99490 1.44221 -0.70126 -2.74678 3.14081 -0.00242 0.00346 -3.12890 -1.00061 1.17208 -3.08979 1.72134 -2.38915 -0.36784 -2.25405 1.88818 -0.17049 1.26823 -0.87272 -2.93139 -2.58243 0.59264 0.15005 -2.95807 0.46008 -2.71366 -2.45541 0.65405 -2.98773 0.14008 -0.02722 3.10058 2.96607 -0.16310 0.02138 -3.10779 -0.00616 3.12233 -0.01202 3.13305 -1.01311 1.15487 -3.13043 3.14099 -0.97421 1.02368 1.06697 -3.04824 -1.05035 1.42965 -1.68160 -2.67108 0.50085 -0.58960 2.58233 -0.99550 1.10523 -3.08733 3.12864 -1.05381 1.03681 1.08922 -3.09323 -1.00261 1.71693 -1.42252 -2.43271 0.71101 -0.36065 2.78307 0.00054 -3.12508 3.14010 0.01448 1.01511 -1.12280 3.14050 3.12958 0.99167 -1.02822 -0.99183 -3.12974 1.13356 1.12245 -1.03603 -3.04694 -3.03012 1.09459 -0.91632 -0.97770 -3.13618 1.13610 0.00154 3.13947 3.12653 -0.01873 -2.10591 1.02558 0.04515 -3.10655 2.07635 -1.07534 0.02476 -3.12060 -3.10055 0.03728 -0.00309 3.12702 -3.14107 -0.01096 3.14077 -0.00911 0.00959 -3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000563 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.578758e-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 1.3409 1.4585 1.3732 1.3632 1.206 1.2152 1.4799 1.486 1.3717 1.4263 1.3906 1.3876 1.3051 1.3855 1.5342 1.5332 1.0871 1.53 1.092 1.0949 1.4904 1.0912 1.0882 1.0944 1.0931 1.0922 1.361 1.5222 1.0905 1.0895 1.5413 1.092 1.0968 1.4338 1.0773 1.503 1.0938 1.0956 1.3631 1.0757 1.0774 1.3586 1.0784 1.077 1.0785 1.3315 1.0904 1.0845 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.1196 105.5923 120.9596 133.4419 111.5244 122.0113 126.46 106.2508 127.3929 126.356 110.3257 115.9806 133.6909 110.667 121.338 127.9946 125.6956 115.4434 118.8585 121.4805 122.0922 116.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 6.6545 -171.5908 82.6204 -40.1923 -157.3911 179.9538 -0.1389 0.1986 -179.272 -57.3296 67.1588 -177.0311 98.6208 -136.8908 -21.0807 -129.1482 108.181 -9.7704 72.6697 -50.0011 -167.9524 -147.9557 33.9639 8.5975 -169.4828 26.3595 -155.4835 -140.6863 37.4707 -171.1878 8.0234 -1.5627 177.6486 169.9475 -9.3421 1.2284 -178.0612 -0.3551 178.896 -0.6883 179.5109 -58.0515 66.1654 -179.3646 179.9598 -55.8232 58.6467 61.1287 -174.6544 -60.1844 81.913 -96.3451 -153.0393 28.7026 -33.78 147.962 -57.0352 63.329 -176.8877 179.2594 -60.3763 59.407 62.4119 -177.2238 -57.4405 98.3758 -81.5029 -139.3781 40.7432 -20.6604 159.461 0.0311 -179.0519 179.9156 0.8325 58.1641 -64.3312 179.9391 179.3151 56.8198 -58.9099 -56.826 -179.3213 64.949 64.3157 -59.3566 -174.573 -173.6065 62.7212 -52.4952 -56.013 -179.6854 65.0983 0.0883 179.876 179.1353 -1.0771 -120.6538 58.7675 2.5933 -177.9855 118.9726 -61.6062 1.4204 -178.7955 -177.648 2.1361 -0.1778 179.164 -179.9683 -0.6264 179.9527 -0.5226 0.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592192487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.930977 0.000000 2.238431 3.701601 0.000000 5.168202 4.100784 5.419858 0.000000 3.106155 3.032461 3.174724 2.270900 0.000000 3.985931 4.649253 5.078650 2.266547 2.360424 0.000000 4.338718 5.974195 6.144666 4.387015 4.213181 2.207382 0.000000 2.359419 3.931143 2.413779 3.539415 1.464119 2.916246 4.305733 0.000000 3.605876 4.969644 2.878108 4.166429 2.492872 3.964321 5.488111 1.528064 0.000000 3.946828 2.421616 3.255740 2.676643 1.466034 3.663772 5.586137 2.503982 3.036709 0.000000 1.325266 3.597437 1.200094 4.695017 2.437933 4.001158 4.952613 1.529043 2.524450 3.033870 0.000000 4.031624 3.758164 4.510229 1.203967 1.368101 1.411928 3.568916 2.492021 3.386649 2.383394 3.647951 0.000000 4.817186 5.834539 4.366919 3.824642 3.003486 3.848766 5.535530 2.535991 1.521455 3.604234 3.888230 3.323171 0.000000 4.423512 1.351496 3.998285 3.066546 2.442650 4.175311 5.900330 3.643721 4.455140 1.483129 3.818564 2.999674 5.039245 0.000000 1.435014 4.343411 2.716275 6.416468 4.367885 5.292743 5.369720 3.715811 4.833530 4.955123 2.377101 5.331215 6.155771 5.170030 0.000000 2.443679 3.607101 3.344281 6.479981 4.645391 5.659782 5.830410 4.447701 5.682253 4.949473 3.175490 5.547797 6.965659 4.722389 1.515606 0.000000 5.679674 2.213384 5.342458 3.298245 3.525750 4.823515 6.554845 4.867203 5.617813 2.599924 5.155626 3.660653 5.972982 1.352937 6.385120 5.770769 0.000000 3.008372 3.590872 4.413609 6.112263 4.698825 5.175793 5.074269 4.819127 6.251512 5.157662 3.917440 5.257139 7.321173 4.684135 2.557253 1.531402 5.508824 0.000000 5.244194 5.907130 6.396138 2.824488 3.626587 1.378269 2.243691 4.124323 4.935610 4.840659 5.307081 2.463068 4.451449 5.332001 6.539911 6.941817 5.772277 6.334273 0.000000 3.333818 4.767782 4.967401 3.493666 2.966446 1.371643 1.293434 3.149424 4.450549 4.329997 3.796655 2.508577 4.674898 4.680169 4.487798 4.902289 5.447511 4.298761 2.201276 0.000000 6.015758 2.215716 5.859502 4.449625 4.488078 5.622107 7.021474 5.734368 6.669530 3.696921 5.719158 4.668888 7.193656 2.225232 6.446216 5.525834 1.426380 5.112203 6.595650 5.974386 0.000000 5.049394 1.346292 4.978693 4.791294 4.204800 5.484006 6.660534 5.219721 6.286314 3.564863 4.886638 4.663338 7.061362 2.176003 5.278236 4.245287 2.216504 3.929794 6.623202 5.566737 1.351494 0.000000 5.374493 6.576162 6.912100 4.065986 4.513049 2.175370 1.371143 4.777998 5.729952 5.837627 5.742283 3.534118 5.407394 6.234013 6.541194 6.995425 6.726843 6.254404 1.356510 2.124847 7.361758 7.238194 0.000000 3.644099 5.040704 5.446747 7.042546 5.721883 5.707924 4.995889 5.666800 7.115473 6.416756 4.822187 6.119557 8.127405 6.050398 3.066912 2.518912 6.845767 1.496036 6.688293 4.565987 6.447625 5.332976 6.299219 0.000000 3.931012 5.706546 6.015177 6.915185 5.819616 5.274690 4.107730 5.739953 7.203853 6.753182 5.176493 5.975240 8.035822 6.514348 3.715792 3.574806 7.275522 2.512416 6.047077 3.994116 7.017017 6.057238 5.433341 1.326781 0.000000 2.412589 4.652682 3.214060 3.736719 2.075468 2.448197 3.461436 1.089344 2.128139 3.402930 2.133943 2.587563 2.746272 4.419842 3.837366 4.726798 5.559102 4.911104 3.515366 2.471393 6.377268 5.861807 3.963838 5.496427 5.329498 0.000000 4.033925 4.750814 2.675498 4.482023 2.806613 4.713961 6.377000 2.170675 1.091138 2.790837 2.763028 3.871368 2.159746 4.205577 5.090234 5.780108 5.355417 6.489721 5.753503 5.249626 6.415215 6.057154 6.635573 7.512391 7.770283 3.045339 0.000000 3.653588 5.736626 2.976670 5.169613 3.406525 4.634636 5.823238 2.130120 1.093200 4.027965 2.707617 4.296940 2.150999 5.390678 4.758622 5.834892 6.612713 6.547393 5.551722 4.896963 7.585034 7.075994 6.166271 7.270112 7.338632 2.428947 1.739816 0.000000 4.923639 3.310398 4.106581 2.505775 2.120811 4.015011 6.121624 3.134568 3.250327 1.091286 3.936061 2.624842 3.410953 2.108049 5.997860 6.039913 2.769505 6.219056 4.985539 4.938765 4.094073 4.276717 6.142700 7.458492 7.725525 3.973262 2.918133 4.319264 0.000000 3.757785 2.644207 2.483768 3.716761 2.078538 4.435302 6.211699 2.502521 2.782222 1.089499 2.638524 3.280453 3.697541 2.114836 4.616663 4.698270 3.322145 5.227102 5.672001 4.931007 4.246290 3.888694 6.590858 6.520021 6.991676 3.561164 2.242652 3.629107 1.754219 0.000000 4.862441 6.301959 4.889399 3.911000 3.300215 3.434186 4.861474 2.768313 2.176088 4.235027 4.187919 3.315582 1.091548 5.571566 6.254599 7.151343 6.478422 7.365406 3.808833 4.201315 7.648889 7.496762 4.637879 7.998291 7.732585 2.531924 3.076713 2.542543 4.140872 4.466417 0.000000 5.226191 5.494224 4.742026 3.053920 2.774566 3.664459 5.627825 2.869661 2.182565 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1.075700 3.244476 6.878747 7.454612 2.243177 7.331357 6.727502 4.215444 6.019764 5.977102 4.885944 5.924057 3.968472 4.062186 5.391608 8.097070 7.526016 7.644682 8.677986 5.055688 5.820213 7.390235 0.000000 2.271142 4.895471 4.221563 3.967990 2.886543 2.161346 2.129596 2.840354 4.294253 4.198199 3.045221 2.877854 4.871453 4.520895 3.345126 3.884033 5.079073 3.400088 3.251671 1.077423 5.747754 5.617597 3.199646 3.646833 3.238151 2.275628 5.002056 4.629795 4.952513 4.626631 4.566799 4.981980 5.923646 4.237847 3.331480 4.303413 4.844163 5.310342 2.592582 4.309112 4.223540 0.000000 6.617685 3.273646 6.853838 5.161589 5.467091 6.412076 7.756983 6.726604 7.720631 4.748411 6.620283 5.510699 8.218275 3.287136 6.769576 5.547852 2.257536 4.729239 7.282687 6.783305 1.078389 2.178486 8.036535 5.792911 6.416756 7.303815 7.477692 8.624032 5.100446 5.330869 8.663788 7.537250 9.078159 7.454878 7.388588 5.090441 6.071830 2.754862 4.461748 3.916037 7.439411 6.501938 0.000000 5.418177 2.074743 5.235118 6.087779 5.276344 6.834840 8.039783 6.064733 7.015508 4.484626 5.379439 5.941391 7.971424 3.196503 5.131062 3.760996 3.303567 3.658782 8.042916 6.893107 2.242125 1.076965 8.681228 4.966539 6.026642 6.797430 6.608028 7.697089 5.220977 4.514378 8.538675 7.583960 8.762978 5.539656 5.907677 3.069861 4.030491 4.337427 3.856747 2.856155 8.436358 6.231131 2.743300 0.000000 6.353187 8.306276 7.996640 4.986304 5.615807 3.249093 2.153400 5.836991 6.704534 6.946854 6.806204 4.578332 6.263278 7.414608 7.487803 7.998852 7.465185 7.171271 2.198041 3.168885 8.430549 8.862822 1.078514 7.040455 6.032501 4.970222 7.648271 7.068246 7.124911 7.703649 5.417718 6.192871 7.144960 8.329840 7.269459 8.388156 8.921842 7.064471 6.274995 7.863414 2.767759 4.183060 8.919373 9.687572 0.000000 4.390905 5.553569 6.014798 7.452155 6.343749 6.498106 6.077496 6.474590 7.923524 6.832250 5.533271 6.705093 8.976395 6.185221 3.521955 2.857596 6.444939 2.203644 7.519359 5.534066 5.981006 5.422828 7.278609 1.090398 2.088843 6.441110 8.170104 8.154253 7.852856 6.979696 8.968474 9.015879 9.965342 4.347106 3.118498 3.825896 2.643947 7.133801 3.094140 2.552851 8.420503 4.665148 6.326243 5.242377 8.041699 0.000000 4.860585 6.824318 6.984103 7.236982 6.529848 5.786478 4.637579 6.648044 8.153045 7.424900 6.140158 6.473942 8.914869 7.009037 4.569002 4.492850 7.131360 3.507449 6.447253 4.610373 7.016641 6.829646 5.831188 2.111154 1.084462 6.240290 8.684952 8.361845 8.323310 7.801643 8.621283 8.974070 9.958406 5.544554 3.848312 5.471231 4.692768 7.517011 3.743142 4.116248 7.423921 4.066290 7.322942 6.966843 6.362322 2.424277 0.000000 3.747073 5.591414 5.864883 5.410916 4.827056 3.974774 3.154825 5.100275 6.619163 5.805489 4.878629 4.649632 7.248042 5.511355 3.964367 3.939375 5.651140 2.801321 4.707318 2.897921 5.818873 5.773615 4.286986 2.118131 1.085382 4.695654 7.183673 6.964307 6.630482 6.303410 6.965296 7.223475 8.317475 5.039688 3.554474 4.709045 4.552510 5.936349 2.489227 3.532301 5.662122 2.439228 6.255004 6.163602 4.992265 3.072479 1.844392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456816 0.2054140 0.1818815 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= 711 711 711 711 711 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 2426.0578700971 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 -0.0648989133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2390.0470181459 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 -0.0618184458 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2384.1939900845 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 -0.0605487995 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.5056049592 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 -0.0587956655 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2375.0197516199 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 -0.0599495812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2380.2719503937 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 -0.0603024349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2379.7830081551 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 -0.0606202830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2378.4046074603 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 -0.0604190663 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2378.9130067677 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 -0.0604670970 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2381.0384060597 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 -0.0607455982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2385.2000821348 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 -0.0613031364 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2387.2796779544 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 -0.0615985122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2388.6572457763 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 -0.0617900865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2388.9562416292 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 -0.0618374733 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.1232319163 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 -0.0618552282 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.2262630059 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 -0.0618757183 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.2619046767 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 -0.0618815902 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.3472526791 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 -0.0618919072 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.3445744693 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 -0.0618883090 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.3934667061 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 -0.0618939102 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2389.3682231590 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 -0.0618896543 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= 1.36D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54597098685 -1164.71903198810 -0.173061001249 -1165.12133963312 -0.402307645017 -1165.22748912733 -0.106149494215 -1165.25753090255 -0.030041775216 -1165.25833678454 -0.000805881991 -1165.25847986818 -0.000143083637 -1165.25849392212 -0.000014053936 -1165.25849528608 -0.000001363961 -1165.25849545509 -0.000000169014 -1165.25849546645 -0.000000011364 -1165.25849546847 -0.000000002013 -1165.25849546886 -0.000000000388 -1165.25849546873 0.000000000124 -1165.25849546881 -0.000000000078 -1165.25849546884 -0.000000000031 -1165.25849547 16 1.161152760089e+03 -7.476988233455e+03 2.770650249246e+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. -1.71683318e-01 4.50598271e-01 7.13624929e-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 0.011995366 0.003280802 -0.006480914 0.006893600 -0.009909926 0.014377461 -0.012181302 -0.003885129 0.005288159 -0.008008661 0.009878381 -0.010746370 0.000543051 -0.001381425 -0.000726980 -0.003107808 0.000997315 0.001504540 0.012969516 -0.008196078 -0.000361168 0.005625550 0.000106049 0.004913891 -0.002039198 0.001026896 0.004036025 -0.009322142 -0.000198648 0.002250403 0.000905879 0.007397738 0.000517992 0.001623721 -0.002340560 0.004784688 0.000321082 0.004181112 -0.000213965 -0.002038275 0.012367313 0.003921418 0.000939404 -0.011316130 0.004994805 -0.004697933 -0.001820372 0.000175316 -0.002926640 0.006671951 -0.004874982 -0.000677387 0.001146451 -0.003366076 0.000881154 0.011344046 -0.002881707 -0.006636105 -0.015145745 0.005375802 -0.002791440 0.001466111 -0.007334352 -0.001345772 -0.013272768 -0.008755243 0.009649353 0.007637836 -0.003815553 -0.000061502 -0.002181254 -0.000902071 0.003728126 0.002031419 -0.001086418 -0.000996984 -0.001464518 -0.000532142 -0.000627191 -0.001501320 -0.000556943 0.000605889 -0.001301861 0.001019234 0.001432299 0.001070620 -0.001244458 0.001012706 -0.001797110 -0.000068628 0.002078398 -0.000038599 -0.000421829 -0.000611977 -0.000487258 -0.002177228 -0.000743520 0.001226013 0.001706346 -0.001238597 0.002344876 0.000342942 0.000988344 0.000981202 -0.000674748 -0.000709028 0.002114235 0.000151992 0.000298382 -0.001654511 0.000453626 0.000388617 0.000800655 0.000195258 0.000031603 0.001471829 0.000902648 -0.000991938 -0.000797070 -0.001067966 -0.001584403 -0.000357689 0.000009033 -0.001274862 0.000366768 0.000818274 -0.000281211 -0.000290217 -0.000874831 0.000302196 0.000022343 0.000746483 0.000589040 0.000407218 -0.000164146 -0.000380410 -0.001734119 0.000638754 0.001851386 -0.000988206 0.000211633 -0.000380380 0.001721333 -0.000008006 0.015145745 0.004571506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26303081851 -1165.26303256385 -0.000001745343 -1165.26303257253 -0.000000008682 -1165.26303258810 -0.000000015565 -1165.26303258985 -0.000000001755 -1165.26303258995 -0.000000000099 -1165.26303259013 -0.000000000177 -1165.26303259009 0.000000000040 -1165.26303259013 -0.000000000042 -1165.26303259 9 1.160513048396e+03 -7.495274197285e+03 2.780191782794e+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) PT113552.400S Fri Jan 14 08:26:39 2022 -4.01114031e-01 5.48466293e-01 4.72591542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2630326 2.475E-9 2.558E-6 -9.4733103,10.1977802,-0.7244699,1.6981953,3.583549,4.8835311 C01 [X(C18H23N3O4)] -0.6605073 -0.2317202 0.4416859 -0.000002817 -0.000002387 -0.000003982 -0.000000802 -0.000000008 0.000002808 0.000003388 -0.000002046 0.000001541 -0.000001402 -0.000004447 0.000004046 -0.000003210 0.000006660 0.000007074 -0.000002222 0.000001882 0.000000259 -0.000003700 -0.000000070 -0.000001329 0.000007007 -0.000008032 -0.000005692 -0.000003599 0.000001895 0.000004111 0.000000274 0.000002315 0.000004343 -0.000005266 0.000006619 -0.000000814 0.000001380 -0.000001143 -0.000007059 0.000000135 0.000001629 -0.000000535 0.000000183 0.000001982 -0.000002859 0.000004973 0.000000255 0.000005206 -0.000003268 -0.000005567 -0.000002061 0.000000473 -0.000004808 0.000001830 -0.000000575 0.000000448 -0.000000879 0.000004519 -0.000002117 0.000001892 0.000003894 -0.000000875 -0.000000944 -0.000001762 0.000006323 0.000003735 -0.000001265 -0.000000757 -0.000004104 -0.000002409 0.000002744 -0.000001721 0.000001998 -0.000000616 -0.000002309 -0.000000672 -0.000000034 -0.000002777 0.000000748 0.000000933 -0.000000637 0.000001500 -0.000001410 -0.000001230 0.000002543 -0.000001483 -0.000000615 0.000001751 -0.000001357 -0.000000580 0.000000599 -0.000000406 0.000002537 0.000000754 -0.000001511 0.000000431 0.000000902 -0.000001582 0.000000548 0.000001668 -0.000001903 0.000000843 -0.000000869 0.000000274 -0.000002570 0.000000750 -0.000000001 -0.000000368 0.000001639 0.000001340 0.000000552 0.000000268 0.000000876 -0.000001049 -0.000001451 0.000002334 0.000001744 -0.000000222 0.000000338 0.000001213 0.000000499 0.000001200 -0.000000605 -0.000001290 0.000000562 0.000001508 -0.000001311 0.000001742 0.000000514 -0.000000014 -0.000000697 0.000001044 -0.000000938 0.000000933 0.000000800 -0.000000074 -0.000000756 -0.000001422 -0.000000766 0.000000340 0.000000168 -0.000001224 0.000000302 -0.000001567 -0.000000718 0.000000089 -0.000001036 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-GALAPAGAR PAULAPLA Optimization pefurazoate CONF456 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 CONF456 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/CONF456/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 1.3409 1.4585 1.3732 1.3632 1.206 1.2152 1.4799 1.486 1.3717 1.4263 1.3906 1.3876 1.3051 1.3855 1.5342 1.5332 1.0871 1.53 1.092 1.0949 1.4904 1.0912 1.0882 1.0944 1.0931 1.0922 1.361 1.5222 1.0905 1.0895 1.5413 1.092 1.0968 1.4338 1.0773 1.503 1.0938 1.0956 1.3631 1.0757 1.0774 1.3586 1.0784 1.077 1.0785 1.3315 1.0904 1.0845 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.0351 107.164 117.3776 123.9588 114.5653 123.1292 129.5607 106.3266 105.8652 113.1014 107.649 107.5361 112.1703 108.4423 107.7139 112.3404 110.0655 107.1127 110.9858 110.3391 105.7174 113.0448 109.1606 107.5892 109.9217 108.1811 108.8367 125.0712 110.4335 124.4703 123.5129 119.7219 116.7376 111.3681 111.5464 110.6435 107.7004 107.7782 107.63 116.3056 109.6927 134.0016 110.4097 108.7988 103.7533 111.6174 111.8458 110.1012 113.509 108.921 107.3956 109.6744 109.9705 107.154 106.5664 125.2305 128.1957 113.0786 109.6355 108.018 110.4069 109.3166 106.1196 105.5923 120.9596 133.4419 111.5244 122.0113 126.46 106.2508 127.3929 126.356 110.3257 115.9806 133.6909 110.667 121.338 127.9946 125.6956 115.4434 118.8585 121.4805 122.0922 116.4258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 6.6545 -171.5908 82.6204 -40.1923 -157.3911 179.9538 -0.1389 0.1986 -179.272 -57.3296 67.1588 -177.0311 98.6208 -136.8908 -21.0807 -129.1482 108.181 -9.7704 72.6697 -50.0011 -167.9524 -147.9557 33.9639 8.5975 -169.4828 26.3595 -155.4835 -140.6863 37.4707 -171.1878 8.0234 -1.5627 177.6486 169.9475 -9.3421 1.2284 -178.0612 -0.3551 178.896 -0.6883 179.5109 -58.0515 66.1654 -179.3646 179.9598 -55.8232 58.6467 61.1287 -174.6544 -60.1844 81.913 -96.3451 -153.0393 28.7026 -33.78 147.962 -57.0352 63.329 -176.8877 179.2594 -60.3763 59.407 62.4119 -177.2238 -57.4405 98.3758 -81.5029 -139.3781 40.7432 -20.6604 159.461 0.0311 -179.0519 179.9156 0.8325 58.1641 -64.3312 179.9391 179.3151 56.8198 -58.9099 -56.826 -179.3213 64.949 64.3157 -59.3566 -174.573 -173.6065 62.7212 -52.4952 -56.013 -179.6854 65.0983 0.0883 179.876 179.1353 -1.0771 -120.6538 58.7675 2.5933 -177.9855 118.9726 -61.6062 1.4204 -178.7955 -177.648 2.1361 -0.1778 179.164 -179.9683 -0.6264 179.9527 -0.5226 0.5494 -179.9259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00160 0.00237 0.00248 0.00298 0.00359 0.00395 0.00401 0.00596 0.00750 0.00914 0.01054 0.01102 0.01206 0.01235 0.01322 0.01492 0.01894 0.02131 0.02305 0.02558 0.02660 0.03132 0.03367 0.03743 0.03809 0.03890 0.04097 0.04111 0.04216 0.04392 0.04552 0.04573 0.04619 0.04754 0.04871 0.05002 0.05044 0.05214 0.05499 0.05554 0.05729 0.05929 0.06168 0.07055 0.07125 0.07193 0.07687 0.07945 0.09029 0.09126 0.09500 0.09555 0.09890 0.10038 0.10490 0.10644 0.10697 0.10792 0.11128 0.11372 0.11948 0.12099 0.12218 0.13332 0.13662 0.14224 0.14446 0.16044 0.16191 0.16895 0.17099 0.18217 0.19596 0.20008 0.20563 0.21375 0.21580 0.21730 0.22056 0.22361 0.23022 0.23468 0.23666 0.24083 0.24695 0.25790 0.26499 0.28256 0.28676 0.29473 0.30521 0.31107 0.31737 0.31915 0.32194 0.32491 0.32514 0.32802 0.32875 0.33124 0.33387 0.33603 0.33758 0.33814 0.34024 0.34051 0.34250 0.34278 0.34408 0.34578 0.34931 0.35184 0.35382 0.35650 0.35916 0.36414 0.36935 0.37174 0.37251 0.37450 0.37742 0.37887 0.37946 0.39109 0.42649 0.42986 0.43622 0.45765 0.46660 0.47233 0.50330 0.54268 0.58103 0.62161 0.63796 0.69419 0.82161 0.86594 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00016479 0.00000004 0.00000001 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 2.53398 2.75623 2.59494 2.57614 2.27897 2.29635 2.79668 2.80805 2.59215 2.69538 2.62776 2.62226 2.46619 2.61823 2.89917 2.89739 2.05433 2.89128 2.06356 2.06899 2.81651 2.06209 2.05648 2.06803 2.06566 2.06390 2.57196 2.87647 2.06068 2.05889 2.91257 2.06364 2.07257 2.70941 2.03583 2.84020 2.06695 2.07034 2.57597 2.03278 2.03603 2.56741 2.03786 2.03517 2.03810 2.51613 2.06055 2.04934 2.05107 2.06010 1.87037 2.04863 2.16349 1.99954 2.14901 2.26126 1.85575 1.84770 1.97399 1.87883 1.87686 1.95774 1.89268 1.87996 1.96071 1.92100 1.86947 1.93707 1.92578 1.84512 1.97300 1.90521 1.87779 1.91850 1.88812 1.89956 2.18290 1.92743 2.17242 2.15571 2.08954 2.03746 1.94374 1.94685 1.93109 1.87973 1.88108 1.87850 2.02992 1.91450 2.33877 1.92701 1.89890 1.81084 1.94809 1.95208 1.92163 1.98111 1.90103 1.87441 1.91418 1.91935 1.87019 1.85993 2.18569 2.23744 1.97359 1.91350 1.88527 1.92696 1.90794 1.85214 1.84293 2.11114 2.32900 1.94647 2.12950 2.20714 1.85443 2.22342 2.20533 1.92555 2.02424 2.33335 1.93150 2.11775 2.23393 2.19380 2.01487 2.07447 2.12023 2.13091 2.03201 0.11614 -2.99482 1.44200 -0.70149 -2.74699 3.14079 -0.00242 0.00347 -3.12889 -1.00059 1.17214 -3.08978 1.72126 -2.38919 -0.36793 -2.25406 1.88811 -0.17053 1.26833 -0.87268 -2.93132 -2.58231 0.59278 0.15006 -2.95803 0.46006 -2.71370 -2.45544 0.65399 -2.98779 0.14003 -0.02727 3.10055 2.96614 -0.16305 0.02144 -3.10775 -0.00620 3.12232 -0.01201 3.13306 -1.01319 1.15480 -3.13050 3.14089 -0.97430 1.02358 1.06690 -3.04829 -1.05042 1.42965 -1.68154 -2.67104 0.50096 -0.58957 2.58242 -0.99545 1.10530 -3.08727 3.12867 -1.05377 1.03685 1.08929 -3.09314 -1.00253 1.71698 -1.42249 -2.43261 0.71110 -0.36059 2.78312 0.00054 -3.12505 3.14012 0.01453 1.01516 -1.12279 3.14053 3.12964 0.99169 -1.02817 -0.99180 -3.12975 1.13357 1.12252 -1.03597 -3.04687 -3.03000 1.09469 -0.91621 -0.97761 -3.13610 1.13618 0.00154 3.13943 3.12650 -0.01880 -2.10581 1.02569 0.04526 -3.10643 2.07646 -1.07523 0.02479 -3.12057 -3.10054 0.03728 -0.00310 3.12700 -3.14104 -0.01093 3.14077 -0.00912 0.00959 -3.14030 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00019 0.00038 0.00042 0.00039 0.00001 -0.00000 -0.00000 0.00000 -0.00009 -0.00011 -0.00008 0.00014 0.00012 0.00016 0.00016 0.00020 0.00019 -0.00006 -0.00002 -0.00003 -0.00025 -0.00030 -0.00002 -0.00007 0.00015 0.00020 0.00026 0.00031 0.00010 0.00012 0.00001 0.00002 -0.00010 -0.00013 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00013 -0.00019 -0.00016 -0.00022 -0.00017 -0.00023 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00000 0.00009 0.00011 0.00005 0.00007 0.00007 0.00009 0.00000 -0.00003 -0.00001 -0.00005 -0.00009 -0.00005 -0.00007 -0.00012 -0.00008 -0.00009 -0.00010 -0.00005 -0.00007 -0.00001 0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00007 -0.00029 -0.00027 -0.00031 -0.00029 -0.00031 -0.00029 -0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00000 -0.00004 -0.00005 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00019 0.00038 0.00042 0.00039 0.00001 -0.00000 -0.00000 0.00000 -0.00009 -0.00011 -0.00008 0.00014 0.00012 0.00016 0.00016 0.00020 0.00019 -0.00006 -0.00002 -0.00003 -0.00025 -0.00030 -0.00002 -0.00007 0.00015 0.00020 0.00026 0.00031 0.00010 0.00012 0.00001 0.00002 -0.00010 -0.00013 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00013 -0.00019 -0.00016 -0.00022 -0.00017 -0.00023 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00000 0.00009 0.00011 0.00005 0.00007 0.00007 0.00009 0.00000 -0.00003 -0.00001 -0.00005 -0.00009 -0.00005 -0.00007 -0.00012 -0.00008 -0.00009 -0.00010 -0.00005 -0.00007 -0.00001 0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00007 -0.00029 -0.00027 -0.00031 -0.00029 -0.00031 -0.00029 -0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00000 -0.00004 -0.00005 0.00002 0.00004 0.00000 0.00002 2.53398 2.75622 2.59494 2.57615 2.27897 2.29634 2.79664 2.80804 2.59213 2.69539 2.62776 2.62226 2.46619 2.61823 2.89918 2.89738 2.05433 2.89128 2.06355 2.06898 2.81651 2.06209 2.05648 2.06802 2.06566 2.06390 2.57196 2.87648 2.06068 2.05889 2.91256 2.06364 2.07257 2.70940 2.03583 2.84021 2.06695 2.07034 2.57596 2.03278 2.03603 2.56741 2.03786 2.03517 2.03810 2.51613 2.06055 2.04933 2.05107 2.06013 1.87036 2.04865 2.16354 1.99956 2.14902 2.26124 1.85575 1.84770 1.97395 1.87887 1.87687 1.95772 1.89268 1.87997 1.96069 1.92099 1.86947 1.93708 1.92579 1.84514 1.97300 1.90519 1.87779 1.91848 1.88814 1.89957 2.18290 1.92741 2.17244 2.15569 2.08956 2.03746 1.94373 1.94684 1.93109 1.87973 1.88109 1.87851 2.02993 1.91450 2.33875 1.92698 1.89890 1.81085 1.94808 1.95209 1.92165 1.98109 1.90100 1.87443 1.91417 1.91936 1.87021 1.85994 2.18567 2.23745 1.97361 1.91349 1.88528 1.92696 1.90793 1.85214 1.84294 2.11113 2.32901 1.94647 2.12948 2.20716 1.85443 2.22344 2.20531 1.92554 2.02424 2.33335 1.93150 2.11774 2.23394 2.19379 2.01487 2.07448 2.12024 2.13090 2.03202 0.11602 -2.99501 1.44238 -0.70107 -2.74660 3.14080 -0.00243 0.00347 -3.12888 -1.00068 1.17203 -3.08985 1.72140 -2.38907 -0.36777 -2.25390 1.88832 -0.17033 1.26827 -0.87270 -2.93135 -2.58257 0.59248 0.15003 -2.95811 0.46021 -2.71350 -2.45518 0.65430 -2.98769 0.14015 -0.02727 3.10058 2.96604 -0.16318 0.02143 -3.10779 -0.00619 3.12235 -0.01201 3.13306 -1.01314 1.15484 -3.13046 3.14092 -0.97428 1.02361 1.06693 -3.04828 -1.05039 1.42952 -1.68173 -2.67120 0.50073 -0.58974 2.58220 -0.99544 1.10530 -3.08727 3.12871 -1.05374 1.03689 1.08929 -3.09315 -1.00253 1.71707 -1.42238 -2.43256 0.71117 -0.36053 2.78321 0.00055 -3.12507 3.14010 0.01448 1.01506 -1.12284 3.14046 3.12952 0.99161 -1.02827 -0.99190 -3.12980 1.13350 1.12252 -1.03596 -3.04686 -3.03007 1.09464 -0.91626 -0.97765 -3.13613 1.13616 0.00154 3.13947 3.12653 -0.01872 -2.10610 1.02542 0.04496 -3.10672 2.07615 -1.07552 0.02479 -3.12058 -3.10057 0.03725 -0.00310 3.12700 -3.14108 -0.01098 3.14079 -0.00908 0.00959 -3.14027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000881 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.502643e-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 1.3409 1.4585 1.3732 1.3632 1.206 1.2152 1.4799 1.486 1.3717 1.4263 1.3906 1.3876 1.3051 1.3855 1.5342 1.5332 1.0871 1.53 1.092 1.0949 1.4904 1.0912 1.0882 1.0944 1.0931 1.0922 1.361 1.5222 1.0905 1.0895 1.5413 1.092 1.0968 1.4338 1.0773 1.503 1.0938 1.0956 1.3631 1.0757 1.0774 1.3586 1.0784 1.077 1.0785 1.3315 1.0904 1.0845 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.0351 107.164 117.3776 123.9588 114.5653 123.1292 129.5607 106.3266 105.8652 113.1014 107.649 107.5361 112.1703 108.4423 107.7139 112.3404 110.0655 107.1127 110.9858 110.3391 105.7174 113.0448 109.1606 107.5892 109.9217 108.1811 108.8367 125.0712 110.4335 124.4703 123.5129 119.7219 116.7376 111.3681 111.5464 110.6435 107.7004 107.7782 107.63 116.3056 109.6927 134.0016 110.4097 108.7988 103.7533 111.6174 111.8458 110.1012 113.509 108.921 107.3956 109.6744 109.9705 107.154 106.5664 125.2305 128.1957 113.0786 109.6355 108.018 110.4069 109.3166 106.1196 105.5923 120.9596 133.4419 111.5244 122.0113 126.46 106.2508 127.3929 126.356 110.3257 115.9806 133.6909 110.667 121.338 127.9946 125.6956 115.4434 118.8585 121.4805 122.0922 116.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 6.6545 -171.5908 82.6204 -40.1923 -157.3911 179.9538 -0.1389 0.1986 -179.272 -57.3296 67.1588 -177.0311 98.6208 -136.8908 -21.0807 -129.1482 108.181 -9.7704 72.6697 -50.0011 -167.9524 -147.9557 33.9639 8.5975 -169.4828 26.3595 -155.4835 -140.6863 37.4707 -171.1878 8.0234 -1.5627 177.6486 169.9475 -9.3421 1.2284 -178.0612 -0.3551 178.896 -0.6883 179.5109 -58.0515 66.1654 -179.3646 179.9598 -55.8232 58.6467 61.1287 -174.6544 -60.1844 81.913 -96.3451 -153.0393 28.7026 -33.78 147.962 -57.0352 63.329 -176.8877 179.2594 -60.3763 59.407 62.4119 -177.2238 -57.4405 98.3758 -81.5029 -139.3781 40.7432 -20.6604 159.461 0.0311 -179.0519 179.9156 0.8325 58.1641 -64.3312 179.9391 179.3151 56.8198 -58.9099 -56.826 -179.3213 64.949 64.3157 -59.3566 -174.573 -173.6065 62.7212 -52.4952 -56.013 -179.6854 65.0983 0.0883 179.876 179.1353 -1.0771 -120.6538 58.7675 2.5933 -177.9855 118.9726 -61.6062 1.4204 -178.7955 -177.648 2.1361 -0.1778 179.164 -179.9683 -0.6264 179.9527 -0.5226 0.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2389.3682231590 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 -0.0618896543 0.000000 4.093870 0.000000 2.260716 3.680940 0.000000 5.020992 4.400915 5.479636 0.000000 3.011985 3.325848 3.222854 2.280101 0.000000 3.889637 5.206629 5.108848 2.286861 2.382542 0.000000 4.317449 6.721296 6.179870 4.424177 4.272836 2.226558 0.000000 2.363135 4.150072 2.428626 3.588134 1.479939 2.932905 4.328111 0.000000 3.665769 5.004634 2.887828 4.272598 2.515074 3.997287 5.496760 1.534173 0.000000 3.862478 2.433307 3.338622 2.687545 1.485956 3.709095 5.680757 2.533936 3.060812 0.000000 1.340922 3.724151 1.205979 4.689231 2.432472 3.995004 4.974331 1.533231 2.545540 3.047305 0.000000 3.900774 4.156950 4.551399 1.215174 1.371708 1.426335 3.607226 2.517886 3.446580 2.405080 3.634004 0.000000 4.867897 5.906085 4.386138 3.956416 3.014563 3.889569 5.542259 2.545394 1.529999 3.603895 3.911109 3.393549 0.000000 4.251402 1.373181 4.014011 3.105529 2.482610 4.282394 6.076160 3.666882 4.470642 1.490431 3.778255 3.063620 5.064454 0.000000 1.458532 4.315944 2.739063 6.208345 4.255915 5.187891 5.364921 3.734120 4.919297 4.818794 2.400805 5.169364 6.232555 4.880024 0.000000 2.448007 3.405232 3.310735 6.108506 4.414123 5.519765 5.930050 4.372705 5.621058 4.630693 3.140803 5.272205 6.879233 4.233485 1.522162 0.000000 5.255090 2.235527 5.328336 3.116231 3.396819 4.607300 6.346028 4.759718 5.623632 2.625281 4.985719 3.469310 5.993983 1.361024 5.829065 5.004808 0.000000 2.971044 3.452205 4.338284 5.498338 4.307150 4.914845 5.207097 4.648982 6.080665 4.649126 3.827928 4.790874 7.100951 3.998593 2.562054 1.541265 4.393138 0.000000 5.191715 6.468225 6.442397 2.836334 3.648565 1.390553 2.260734 4.158497 4.985064 4.874397 5.325263 2.477101 4.506239 5.436745 6.478801 6.836953 5.551599 6.112788 0.000000 3.249141 5.467700 4.988111 3.533873 3.022208 1.387638 1.305053 3.157618 4.454958 4.422739 3.791328 2.545802 4.684875 4.842185 4.411613 4.903898 5.244961 4.284414 2.223518 0.000000 5.698748 2.234038 5.807964 4.475579 4.499093 5.692430 7.156303 5.718803 6.681680 3.722057 5.600889 4.703446 7.244561 2.240721 5.927334 4.793859 1.433759 4.136028 6.682211 6.082586 0.000000 5.053191 1.363233 4.929950 5.047860 4.418017 5.958164 7.329881 5.373233 6.322171 3.591135 4.926385 4.986643 7.145761 2.202021 5.058339 3.839642 2.234217 3.552092 7.127316 6.165974 1.358616 0.000000 5.358703 7.252591 6.959951 4.088470 4.555880 2.193350 1.385505 4.812300 5.761245 5.901400 5.773261 3.561463 5.435353 6.379523 6.532993 7.015730 6.505821 6.235011 1.363142 2.147417 7.483276 7.855037 0.000000 3.659918 4.943828 5.441018 6.408417 5.377171 5.417604 5.077352 5.582897 7.073815 5.964448 4.806578 5.653650 8.037353 5.388812 3.111531 2.539786 5.647176 1.502972 6.437248 4.483423 5.369890 4.934570 6.242064 0.000000 3.977498 5.762015 6.049871 6.286671 5.510899 4.967649 4.168211 5.703890 7.225817 6.354543 5.202803 5.517829 8.011359 5.929777 3.786041 3.613976 6.097250 2.523302 5.775860 3.877553 6.030867 5.825095 5.352626 1.331480 0.000000 2.434556 4.981694 3.208020 3.780423 2.083633 2.452178 3.455395 1.087104 2.142593 3.428076 2.132340 2.606173 2.776097 4.451834 3.887217 4.721064 5.389953 4.840409 3.551491 2.439453 6.357429 6.104812 3.990488 5.510499 5.391480 0.000000 4.054752 4.611911 2.673708 4.591886 2.823872 4.749852 6.395275 2.166953 1.091986 2.808950 2.760269 3.930956 2.174865 4.195023 5.122643 5.640486 5.428818 6.230544 5.804659 5.263363 6.416409 5.962235 6.672385 7.381017 7.707450 3.049058 0.000000 3.768807 5.768814 2.967463 5.267931 3.425730 4.652071 5.799926 2.130944 1.094860 4.056489 2.737464 4.346547 2.168891 5.399790 4.926704 5.867921 6.598485 6.495374 5.592846 4.868844 7.574866 7.099356 6.180069 7.371347 7.506354 2.434428 1.743243 0.000000 4.849499 3.254179 4.224826 2.486150 2.112631 4.007328 6.152862 3.163667 3.303455 1.091211 3.966978 2.606706 3.416619 2.126136 5.882311 5.718701 2.893497 5.668413 4.954296 4.977864 4.160511 4.269321 6.136673 6.955613 7.263766 3.985192 3.002868 4.379527 0.000000 3.736151 2.479705 2.595499 3.727285 2.090375 4.469727 6.298231 2.518536 2.763518 1.088242 2.676993 3.294298 3.645026 2.101861 4.562546 4.467871 3.409744 4.841885 5.696491 5.013363 4.263149 3.802173 6.645787 6.209829 6.737185 3.574224 2.205430 3.626733 1.772522 0.000000 4.938842 6.512496 4.909248 4.063573 3.334255 3.496452 4.870464 2.790705 2.181429 4.260955 4.222775 3.409571 1.094352 5.636593 6.366352 7.132383 6.468546 7.236446 3.889832 4.217177 7.730359 7.699204 4.678501 7.997683 7.796416 2.577905 3.088297 2.540915 4.152416 4.442746 0.000000 5.188642 5.524503 4.748598 3.159091 2.736277 3.663348 5.607069 2.841713 2.182702 3.103507 4.257940 2.891286 1.093100 4.506179 6.545685 6.971315 5.282122 7.029129 4.224611 4.707062 6.612332 6.677554 5.350598 8.040538 8.027915 3.196259 2.538216 3.085122 2.655437 3.383582 1.766318 0.000000 5.759099 6.692867 4.991840 4.891202 4.030414 4.955337 6.547376 3.492207 2.170708 4.407046 4.710051 4.443709 1.092169 5.892331 7.067771 7.755840 6.845499 8.087574 5.468236 5.745379 8.095849 7.962144 6.385695 9.053999 9.061296 3.755599 2.518259 2.497776 4.092907 4.297994 1.766442 1.763764 0.000000 2.083622 4.724118 2.463729 6.902611 4.785251 5.968809 6.233600 4.047346 4.959474 5.207467 2.560145 5.856517 6.393452 5.397208 1.090467 2.174651 6.476709 3.512209 7.273710 5.271548 6.567456 5.562777 7.374117 4.100068 4.827966 4.310278 5.041426 4.800438 6.245243 4.729213 6.615838 6.814589 7.103794 0.000000 2.017413 5.232523 3.715776 6.727015 4.925343 5.400824 5.118252 4.369725 5.611401 5.678735 3.216458 5.650124 6.834140 5.721433 1.089519 2.176755 6.551698 2.814206 6.576732 4.387132 6.627248 5.853734 6.403163 2.794690 3.251752 4.265327 5.963441 5.532703 6.722158 5.528493 6.809181 7.194035 7.697144 1.786844 0.000000 2.720320 2.542830 2.819410 5.826247 4.079215 5.610137 6.403641 4.142721 5.231258 3.973485 2.926596 5.088924 6.513938 3.541778 2.141850 1.092032 4.443189 2.168260 6.976195 5.249367 4.240892 3.136367 7.355113 3.469218 4.524900 4.727956 5.058906 5.574800 5.044039 3.682110 6.925491 6.536783 7.330099 2.477479 3.063518 0.000000 3.374718 4.151712 4.071950 7.175975 5.502344 6.577777 6.825585 5.407125 6.592801 5.639033 4.081828 6.362779 7.906134 5.146035 2.125576 1.096758 5.848479 2.175554 7.872095 5.882155 5.425074 4.375718 7.972666 2.766938 3.986216 5.740478 6.559240 6.757159 6.722685 5.401499 8.169130 8.030327 8.747713 2.469389 2.511757 1.761224 0.000000 5.855410 3.271103 6.048634 2.606199 3.618644 4.419708 6.242472 5.081769 5.873377 3.024004 5.583709 3.305307 5.971419 2.169024 6.589062 5.881731 1.077315 5.141660 5.133899 5.256298 2.264176 3.282912 6.177582 6.264169 6.520431 5.600603 5.776607 6.903287 2.974420 3.975012 6.367008 5.135383 6.815853 7.287053 7.242325 5.400673 6.772388 0.000000 2.636207 3.138735 4.088176 4.432232 3.364196 3.862765 4.386327 3.876545 5.350508 3.850677 3.372775 3.719794 6.226899 3.318789 2.806064 2.169067 3.708276 1.093785 5.070885 3.369675 3.777512 3.435966 5.300575 2.145161 2.662269 4.036218 5.580004 5.870749 4.818584 4.217067 6.327159 6.088938 7.250235 3.803011 3.139068 2.515941 3.075964 4.334319 0.000000 3.924744 3.195508 4.946725 5.743662 4.797051 5.543383 6.021701 5.360513 6.731185 4.850220 4.586096 5.236666 7.713892 3.887760 3.480800 2.149511 4.052099 1.095578 6.706709 5.090803 3.466040 2.888220 6.934595 2.132741 3.209814 5.676030 6.753396 7.244769 5.813465 5.081324 7.938358 7.519243 8.686623 4.306866 3.825333 2.427126 2.515435 4.866976 1.749878 0.000000 6.018141 6.812591 7.017407 2.676652 4.016583 2.151689 3.321336 4.676563 5.274987 5.040331 5.976441 2.740952 4.528105 5.641393 7.338631 7.619356 5.643780 6.895043 1.075700 3.244476 6.878747 7.454612 2.243177 7.331357 6.727502 4.215444 6.019764 5.977102 4.885944 5.924057 3.968472 4.062186 5.391608 8.097070 7.526016 7.644682 8.677986 5.055688 5.820213 7.390235 0.000000 2.271142 4.895471 4.221563 3.967990 2.886543 2.161346 2.129596 2.840354 4.294253 4.198199 3.045221 2.877854 4.871453 4.520895 3.345126 3.884033 5.079073 3.400088 3.251671 1.077423 5.747754 5.617597 3.199646 3.646833 3.238151 2.275628 5.002056 4.629795 4.952513 4.626631 4.566799 4.981980 5.923646 4.237847 3.331480 4.303413 4.844163 5.310342 2.592582 4.309112 4.223540 0.000000 6.617685 3.273646 6.853838 5.161589 5.467091 6.412076 7.756983 6.726604 7.720631 4.748411 6.620283 5.510699 8.218275 3.287136 6.769576 5.547852 2.257536 4.729239 7.282687 6.783305 1.078389 2.178486 8.036535 5.792911 6.416756 7.303815 7.477692 8.624032 5.100446 5.330869 8.663788 7.537250 9.078159 7.454878 7.388588 5.090441 6.071830 2.754862 4.461748 3.916037 7.439411 6.501938 0.000000 5.418177 2.074743 5.235118 6.087779 5.276344 6.834840 8.039783 6.064733 7.015508 4.484626 5.379439 5.941391 7.971424 3.196503 5.131062 3.760996 3.303567 3.658782 8.042916 6.893107 2.242125 1.076965 8.681228 4.966539 6.026642 6.797430 6.608028 7.697089 5.220977 4.514378 8.538675 7.583960 8.762978 5.539656 5.907677 3.069861 4.030491 4.337427 3.856747 2.856155 8.436358 6.231131 2.743300 0.000000 6.353187 8.306276 7.996640 4.986304 5.615807 3.249093 2.153400 5.836991 6.704534 6.946854 6.806204 4.578332 6.263278 7.414608 7.487803 7.998852 7.465185 7.171271 2.198041 3.168885 8.430549 8.862822 1.078514 7.040455 6.032501 4.970222 7.648271 7.068246 7.124911 7.703649 5.417718 6.192871 7.144960 8.329840 7.269459 8.388156 8.921842 7.064471 6.274995 7.863414 2.767759 4.183060 8.919373 9.687572 0.000000 4.390905 5.553569 6.014798 7.452155 6.343749 6.498106 6.077496 6.474590 7.923524 6.832250 5.533271 6.705093 8.976395 6.185221 3.521955 2.857596 6.444939 2.203644 7.519359 5.534066 5.981006 5.422828 7.278609 1.090398 2.088843 6.441110 8.170104 8.154253 7.852856 6.979696 8.968474 9.015879 9.965342 4.347106 3.118498 3.825896 2.643947 7.133801 3.094140 2.552851 8.420503 4.665148 6.326243 5.242377 8.041699 0.000000 4.860585 6.824318 6.984103 7.236982 6.529848 5.786478 4.637579 6.648044 8.153045 7.424900 6.140158 6.473942 8.914869 7.009037 4.569002 4.492850 7.131360 3.507449 6.447253 4.610373 7.016641 6.829646 5.831188 2.111154 1.084462 6.240290 8.684952 8.361845 8.323310 7.801643 8.621283 8.974070 9.958406 5.544554 3.848312 5.471231 4.692768 7.517011 3.743142 4.116248 7.423921 4.066290 7.322942 6.966843 6.362322 2.424277 0.000000 3.747073 5.591414 5.864883 5.410916 4.827056 3.974774 3.154825 5.100275 6.619163 5.805489 4.878629 4.649632 7.248042 5.511355 3.964367 3.939375 5.651140 2.801321 4.707318 2.897921 5.818873 5.773615 4.286986 2.118131 1.085382 4.695654 7.183673 6.964307 6.630482 6.303410 6.965296 7.223475 8.317475 5.039688 3.554474 4.709045 4.552510 5.936349 2.489227 3.532301 5.662122 2.439228 6.255004 6.163602 4.992265 3.072479 1.844392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456816 0.2054140 0.1818815 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= 1.36D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26303259018 -1165.26303259016 0.000000000012 -1165.26303259 2 1.160513048275e+03 -7.495274195518e+03 2.780191781148e+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. 14851 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= 810000000 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 79.21% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.08D+02 5.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 6.49D+01 1.34D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.42D-01 7.01D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.41D-03 4.54D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 9.11D-06 2.31D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.56D-08 7.72D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 2.09D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.37D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.323 -6.847 235.108 -9.862 5.592 217.912 358.428 -17.071 351.527 -34.806 2.584 343.979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58164.300S Fri Jan 14 10:27:58 2022 -4.01113904e-01 5.48466645e-01 4.72591283e-01 2.53323367e+02 -6.84682135e+00 2.35107882e+02 -9.86238061e+00 5.59168627e+00 2.17912106e+02 -2.6718 -0.0007 -0.0003 0.0002 2.0809 5.9757 18.9017 37.0844 41.2498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8517 37.0826 41.2495 45.9221 53.0549 60.8800 66.2537 77.6281 84.3643 95.1267 106.1797 113.5673 121.2641 145.9365 159.3964 174.7483 190.4664 219.4183 236.1444 248.0855 262.3600 288.5257 307.6626 335.0261 341.1401 367.2215 396.0521 409.0804 434.9850 442.1525 503.2823 533.3966 556.3980 614.5793 619.3033 647.7148 652.0889 666.4993 672.1274 737.5910 742.7340 755.3498 760.0599 768.0262 778.8503 798.9069 837.6976 846.5316 855.0243 865.6618 884.6814 892.2574 898.6054 906.6625 907.3918 916.7534 919.0622 934.8076 940.8218 964.1186 966.1758 971.5734 1001.9382 1027.4610 1031.1000 1035.1822 1049.2168 1071.4694 1085.4719 1089.5797 1096.0726 1103.3364 1122.5908 1139.3454 1144.4998 1154.6901 1165.9930 1197.3513 1217.3366 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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 14-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/CONF456/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 CONF456 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 2389.3682231590 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 -0.0618896543 0.000000 4.093870 0.000000 2.260716 3.680940 0.000000 5.020992 4.400915 5.479636 0.000000 3.011985 3.325848 3.222854 2.280101 0.000000 3.889637 5.206629 5.108848 2.286861 2.382542 0.000000 4.317449 6.721296 6.179870 4.424177 4.272836 2.226558 0.000000 2.363135 4.150072 2.428626 3.588134 1.479939 2.932905 4.328111 0.000000 3.665769 5.004634 2.887828 4.272598 2.515074 3.997287 5.496760 1.534173 0.000000 3.862478 2.433307 3.338622 2.687545 1.485956 3.709095 5.680757 2.533936 3.060812 0.000000 1.340922 3.724151 1.205979 4.689231 2.432472 3.995004 4.974331 1.533231 2.545540 3.047305 0.000000 3.900774 4.156950 4.551399 1.215174 1.371708 1.426335 3.607226 2.517886 3.446580 2.405080 3.634004 0.000000 4.867897 5.906085 4.386138 3.956416 3.014563 3.889569 5.542259 2.545394 1.529999 3.603895 3.911109 3.393549 0.000000 4.251402 1.373181 4.014011 3.105529 2.482610 4.282394 6.076160 3.666882 4.470642 1.490431 3.778255 3.063620 5.064454 0.000000 1.458532 4.315944 2.739063 6.208345 4.255915 5.187891 5.364921 3.734120 4.919297 4.818794 2.400805 5.169364 6.232555 4.880024 0.000000 2.448007 3.405232 3.310735 6.108506 4.414123 5.519765 5.930050 4.372705 5.621058 4.630693 3.140803 5.272205 6.879233 4.233485 1.522162 0.000000 5.255090 2.235527 5.328336 3.116231 3.396819 4.607300 6.346028 4.759718 5.623632 2.625281 4.985719 3.469310 5.993983 1.361024 5.829065 5.004808 0.000000 2.971044 3.452205 4.338284 5.498338 4.307150 4.914845 5.207097 4.648982 6.080665 4.649126 3.827928 4.790874 7.100951 3.998593 2.562054 1.541265 4.393138 0.000000 5.191715 6.468225 6.442397 2.836334 3.648565 1.390553 2.260734 4.158497 4.985064 4.874397 5.325263 2.477101 4.506239 5.436745 6.478801 6.836953 5.551599 6.112788 0.000000 3.249141 5.467700 4.988111 3.533873 3.022208 1.387638 1.305053 3.157618 4.454958 4.422739 3.791328 2.545802 4.684875 4.842185 4.411613 4.903898 5.244961 4.284414 2.223518 0.000000 5.698748 2.234038 5.807964 4.475579 4.499093 5.692430 7.156303 5.718803 6.681680 3.722057 5.600889 4.703446 7.244561 2.240721 5.927334 4.793859 1.433759 4.136028 6.682211 6.082586 0.000000 5.053191 1.363233 4.929950 5.047860 4.418017 5.958164 7.329881 5.373233 6.322171 3.591135 4.926385 4.986643 7.145761 2.202021 5.058339 3.839642 2.234217 3.552092 7.127316 6.165974 1.358616 0.000000 5.358703 7.252591 6.959951 4.088470 4.555880 2.193350 1.385505 4.812300 5.761245 5.901400 5.773261 3.561463 5.435353 6.379523 6.532993 7.015730 6.505821 6.235011 1.363142 2.147417 7.483276 7.855037 0.000000 3.659918 4.943828 5.441018 6.408417 5.377171 5.417604 5.077352 5.582897 7.073815 5.964448 4.806578 5.653650 8.037353 5.388812 3.111531 2.539786 5.647176 1.502972 6.437248 4.483423 5.369890 4.934570 6.242064 0.000000 3.977498 5.762015 6.049871 6.286671 5.510899 4.967649 4.168211 5.703890 7.225817 6.354543 5.202803 5.517829 8.011359 5.929777 3.786041 3.613976 6.097250 2.523302 5.775860 3.877553 6.030867 5.825095 5.352626 1.331480 0.000000 2.434556 4.981694 3.208020 3.780423 2.083633 2.452178 3.455395 1.087104 2.142593 3.428076 2.132340 2.606173 2.776097 4.451834 3.887217 4.721064 5.389953 4.840409 3.551491 2.439453 6.357429 6.104812 3.990488 5.510499 5.391480 0.000000 4.054752 4.611911 2.673708 4.591886 2.823872 4.749852 6.395275 2.166953 1.091986 2.808950 2.760269 3.930956 2.174865 4.195023 5.122643 5.640486 5.428818 6.230544 5.804659 5.263363 6.416409 5.962235 6.672385 7.381017 7.707450 3.049058 0.000000 3.768807 5.768814 2.967463 5.267931 3.425730 4.652071 5.799926 2.130944 1.094860 4.056489 2.737464 4.346547 2.168891 5.399790 4.926704 5.867921 6.598485 6.495374 5.592846 4.868844 7.574866 7.099356 6.180069 7.371347 7.506354 2.434428 1.743243 0.000000 4.849499 3.254179 4.224826 2.486150 2.112631 4.007328 6.152862 3.163667 3.303455 1.091211 3.966978 2.606706 3.416619 2.126136 5.882311 5.718701 2.893497 5.668413 4.954296 4.977864 4.160511 4.269321 6.136673 6.955613 7.263766 3.985192 3.002868 4.379527 0.000000 3.736151 2.479705 2.595499 3.727285 2.090375 4.469727 6.298231 2.518536 2.763518 1.088242 2.676993 3.294298 3.645026 2.101861 4.562546 4.467871 3.409744 4.841885 5.696491 5.013363 4.263149 3.802173 6.645787 6.209829 6.737185 3.574224 2.205430 3.626733 1.772522 0.000000 4.938842 6.512496 4.909248 4.063573 3.334255 3.496452 4.870464 2.790705 2.181429 4.260955 4.222775 3.409571 1.094352 5.636593 6.366352 7.132383 6.468546 7.236446 3.889832 4.217177 7.730359 7.699204 4.678501 7.997683 7.796416 2.577905 3.088297 2.540915 4.152416 4.442746 0.000000 5.188642 5.524503 4.748598 3.159091 2.736277 3.663348 5.607069 2.841713 2.182702 3.103507 4.257940 2.891286 1.093100 4.506179 6.545685 6.971315 5.282122 7.029129 4.224611 4.707062 6.612332 6.677554 5.350598 8.040538 8.027915 3.196259 2.538216 3.085122 2.655437 3.383582 1.766318 0.000000 5.759099 6.692867 4.991840 4.891202 4.030414 4.955337 6.547376 3.492207 2.170708 4.407046 4.710051 4.443709 1.092169 5.892331 7.067771 7.755840 6.845499 8.087574 5.468236 5.745379 8.095849 7.962144 6.385695 9.053999 9.061296 3.755599 2.518259 2.497776 4.092907 4.297994 1.766442 1.763764 0.000000 2.083622 4.724118 2.463729 6.902611 4.785251 5.968809 6.233600 4.047346 4.959474 5.207467 2.560145 5.856517 6.393452 5.397208 1.090467 2.174651 6.476709 3.512209 7.273710 5.271548 6.567456 5.562777 7.374117 4.100068 4.827966 4.310278 5.041426 4.800438 6.245243 4.729213 6.615838 6.814589 7.103794 0.000000 2.017413 5.232523 3.715776 6.727015 4.925343 5.400824 5.118252 4.369725 5.611401 5.678735 3.216458 5.650124 6.834140 5.721433 1.089519 2.176755 6.551698 2.814206 6.576732 4.387132 6.627248 5.853734 6.403163 2.794690 3.251752 4.265327 5.963441 5.532703 6.722158 5.528493 6.809181 7.194035 7.697144 1.786844 0.000000 2.720320 2.542830 2.819410 5.826247 4.079215 5.610137 6.403641 4.142721 5.231258 3.973485 2.926596 5.088924 6.513938 3.541778 2.141850 1.092032 4.443189 2.168260 6.976195 5.249367 4.240892 3.136367 7.355113 3.469218 4.524900 4.727956 5.058906 5.574800 5.044039 3.682110 6.925491 6.536783 7.330099 2.477479 3.063518 0.000000 3.374718 4.151712 4.071950 7.175975 5.502344 6.577777 6.825585 5.407125 6.592801 5.639033 4.081828 6.362779 7.906134 5.146035 2.125576 1.096758 5.848479 2.175554 7.872095 5.882155 5.425074 4.375718 7.972666 2.766938 3.986216 5.740478 6.559240 6.757159 6.722685 5.401499 8.169130 8.030327 8.747713 2.469389 2.511757 1.761224 0.000000 5.855410 3.271103 6.048634 2.606199 3.618644 4.419708 6.242472 5.081769 5.873377 3.024004 5.583709 3.305307 5.971419 2.169024 6.589062 5.881731 1.077315 5.141660 5.133899 5.256298 2.264176 3.282912 6.177582 6.264169 6.520431 5.600603 5.776607 6.903287 2.974420 3.975012 6.367008 5.135383 6.815853 7.287053 7.242325 5.400673 6.772388 0.000000 2.636207 3.138735 4.088176 4.432232 3.364196 3.862765 4.386327 3.876545 5.350508 3.850677 3.372775 3.719794 6.226899 3.318789 2.806064 2.169067 3.708276 1.093785 5.070885 3.369675 3.777512 3.435966 5.300575 2.145161 2.662269 4.036218 5.580004 5.870749 4.818584 4.217067 6.327159 6.088938 7.250235 3.803011 3.139068 2.515941 3.075964 4.334319 0.000000 3.924744 3.195508 4.946725 5.743662 4.797051 5.543383 6.021701 5.360513 6.731185 4.850220 4.586096 5.236666 7.713892 3.887760 3.480800 2.149511 4.052099 1.095578 6.706709 5.090803 3.466040 2.888220 6.934595 2.132741 3.209814 5.676030 6.753396 7.244769 5.813465 5.081324 7.938358 7.519243 8.686623 4.306866 3.825333 2.427126 2.515435 4.866976 1.749878 0.000000 6.018141 6.812591 7.017407 2.676652 4.016583 2.151689 3.321336 4.676563 5.274987 5.040331 5.976441 2.740952 4.528105 5.641393 7.338631 7.619356 5.643780 6.895043 1.075700 3.244476 6.878747 7.454612 2.243177 7.331357 6.727502 4.215444 6.019764 5.977102 4.885944 5.924057 3.968472 4.062186 5.391608 8.097070 7.526016 7.644682 8.677986 5.055688 5.820213 7.390235 0.000000 2.271142 4.895471 4.221563 3.967990 2.886543 2.161346 2.129596 2.840354 4.294253 4.198199 3.045221 2.877854 4.871453 4.520895 3.345126 3.884033 5.079073 3.400088 3.251671 1.077423 5.747754 5.617597 3.199646 3.646833 3.238151 2.275628 5.002056 4.629795 4.952513 4.626631 4.566799 4.981980 5.923646 4.237847 3.331480 4.303413 4.844163 5.310342 2.592582 4.309112 4.223540 0.000000 6.617685 3.273646 6.853838 5.161589 5.467091 6.412076 7.756983 6.726604 7.720631 4.748411 6.620283 5.510699 8.218275 3.287136 6.769576 5.547852 2.257536 4.729239 7.282687 6.783305 1.078389 2.178486 8.036535 5.792911 6.416756 7.303815 7.477692 8.624032 5.100446 5.330869 8.663788 7.537250 9.078159 7.454878 7.388588 5.090441 6.071830 2.754862 4.461748 3.916037 7.439411 6.501938 0.000000 5.418177 2.074743 5.235118 6.087779 5.276344 6.834840 8.039783 6.064733 7.015508 4.484626 5.379439 5.941391 7.971424 3.196503 5.131062 3.760996 3.303567 3.658782 8.042916 6.893107 2.242125 1.076965 8.681228 4.966539 6.026642 6.797430 6.608028 7.697089 5.220977 4.514378 8.538675 7.583960 8.762978 5.539656 5.907677 3.069861 4.030491 4.337427 3.856747 2.856155 8.436358 6.231131 2.743300 0.000000 6.353187 8.306276 7.996640 4.986304 5.615807 3.249093 2.153400 5.836991 6.704534 6.946854 6.806204 4.578332 6.263278 7.414608 7.487803 7.998852 7.465185 7.171271 2.198041 3.168885 8.430549 8.862822 1.078514 7.040455 6.032501 4.970222 7.648271 7.068246 7.124911 7.703649 5.417718 6.192871 7.144960 8.329840 7.269459 8.388156 8.921842 7.064471 6.274995 7.863414 2.767759 4.183060 8.919373 9.687572 0.000000 4.390905 5.553569 6.014798 7.452155 6.343749 6.498106 6.077496 6.474590 7.923524 6.832250 5.533271 6.705093 8.976395 6.185221 3.521955 2.857596 6.444939 2.203644 7.519359 5.534066 5.981006 5.422828 7.278609 1.090398 2.088843 6.441110 8.170104 8.154253 7.852856 6.979696 8.968474 9.015879 9.965342 4.347106 3.118498 3.825896 2.643947 7.133801 3.094140 2.552851 8.420503 4.665148 6.326243 5.242377 8.041699 0.000000 4.860585 6.824318 6.984103 7.236982 6.529848 5.786478 4.637579 6.648044 8.153045 7.424900 6.140158 6.473942 8.914869 7.009037 4.569002 4.492850 7.131360 3.507449 6.447253 4.610373 7.016641 6.829646 5.831188 2.111154 1.084462 6.240290 8.684952 8.361845 8.323310 7.801643 8.621283 8.974070 9.958406 5.544554 3.848312 5.471231 4.692768 7.517011 3.743142 4.116248 7.423921 4.066290 7.322942 6.966843 6.362322 2.424277 0.000000 3.747073 5.591414 5.864883 5.410916 4.827056 3.974774 3.154825 5.100275 6.619163 5.805489 4.878629 4.649632 7.248042 5.511355 3.964367 3.939375 5.651140 2.801321 4.707318 2.897921 5.818873 5.773615 4.286986 2.118131 1.085382 4.695654 7.183673 6.964307 6.630482 6.303410 6.965296 7.223475 8.317475 5.039688 3.554474 4.709045 4.552510 5.936349 2.489227 3.532301 5.662122 2.439228 6.255004 6.163602 4.992265 3.072479 1.844392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456816 0.2054140 0.1818815 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= 1.36D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26303259000 -1165.26303259025 -0.000000000252 -1165.26303259 2 1.160513048337e+03 -7.495274196413e+03 2.780191781982e+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. PT550.800S Fri Jan 14 10:29:07 2022 GINC-GALAPAGAR PAULAPLA 14-Jan-2022 0 Wavefunction pefurazoate CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2630326 RMSD=4.298e-10 Dipole=-0.6605075,-0.2317199,0.4416856 Quadrupole=-9.4733113,10.1977813,-0.72447,1.6981937,3.5835494,4.8835298 PG=C01 [X(C18H23N3O4)] 0 0.6755136795 -1.2768488899 1.7355994421 0 -2.6647681136 -1.1813025059 -0.6293860299 0 -1.2947377235 -0.8905704433 2.7747016634 0 -0.3452152689 2.4675917254 -1.449935683 0 -0.5190141823 1.1429215355 0.3977393398 0 1.6048840935 1.7938540605 -0.4635667888 0 3.6846794632 1.006238921 -0.3555230636 0 -0.0701695705 0.9647211043 1.7966684848 0 -0.737372315 1.9429591853 2.7721565748 0 -1.9754874175 1.0262541984 0.1272952569 0 -0.3203627672 -0.4979533811 2.1823924047 0 0.1820425981 1.8467831975 -0.5481357932 0 -0.489320715 3.4039116696 2.3913879184 0 -2.2884318783 0.0894338976 -0.9888673468 0 0.5172640666 -2.7225765195 1.8457939222 0 -0.3048218859 -3.2568639963 0.6814539644 0 -2.2872840275 0.2009722804 -2.3453129594 0 0.3049794323 -2.9401624791 -0.6981621883 0 2.4342703625 2.7827997035 -0.9810041551 0 2.4308132269 0.7339855289 -0.1170701634 0 -2.6872622078 -1.0757186999 -2.8608141725 0 -2.9046409867 -1.8707033685 -1.7807297412 0 3.7001181027 2.2860285878 -0.8861118743 0 1.6346928236 -3.6043161591 -0.9210663171 0 2.7820724968 -2.9792377509 -1.1772632047 0 1.0034084173 1.1340371314 1.8202999831 0 -1.8067560066 1.7328242592 2.8406858856 0 -0.3298060975 1.7344380145 3.7667057163 0 -2.3791488276 2.0157190872 -0.0935180972 0 -2.4485069404 0.6475118366 1.0312180012 0 0.5809666133 3.6247328756 2.3336916162 0 -0.931499784 3.6466596664 1.4216359575 0 -0.9287856888 4.0749560364 3.1326057075 0 0.0524808776 -2.953104999 2.8049348747 0 1.5400842713 -3.0973889677 1.825634849 0 -1.3137729266 -2.8433582283 0.7411501241 0 -0.3918197222 -4.3423081919 0.8122998835 0 -2.0169757387 1.0866833491 -2.8958199897 0 0.3944184132 -1.8569358541 -0.8205834082 0 -0.4009612381 -3.2757773832 -1.465822413 0 2.0274636137 3.7032854986 -1.3609323896 0 2.0406439291 -0.186535009 0.2844889249 0 -2.7998751734 -1.3581182835 -3.895459829 0 -3.2244831259 -2.892097511 -1.6611113429 0 4.6242367073 2.7651000971 -1.1684023157 0 1.6321534743 -4.6925486897 -0.8524277775 0 3.7051590132 -3.5285024661 -1.3265224932 0 2.8449794477 -1.8985185266 -1.2556377834 Gaussian 16 14-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/CONF456/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 CONF456 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 2389.3682231590 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 -0.0618896543 0.000000 4.093870 0.000000 2.260716 3.680940 0.000000 5.020992 4.400915 5.479636 0.000000 3.011985 3.325848 3.222854 2.280101 0.000000 3.889637 5.206629 5.108848 2.286861 2.382542 0.000000 4.317449 6.721296 6.179870 4.424177 4.272836 2.226558 0.000000 2.363135 4.150072 2.428626 3.588134 1.479939 2.932905 4.328111 0.000000 3.665769 5.004634 2.887828 4.272598 2.515074 3.997287 5.496760 1.534173 0.000000 3.862478 2.433307 3.338622 2.687545 1.485956 3.709095 5.680757 2.533936 3.060812 0.000000 1.340922 3.724151 1.205979 4.689231 2.432472 3.995004 4.974331 1.533231 2.545540 3.047305 0.000000 3.900774 4.156950 4.551399 1.215174 1.371708 1.426335 3.607226 2.517886 3.446580 2.405080 3.634004 0.000000 4.867897 5.906085 4.386138 3.956416 3.014563 3.889569 5.542259 2.545394 1.529999 3.603895 3.911109 3.393549 0.000000 4.251402 1.373181 4.014011 3.105529 2.482610 4.282394 6.076160 3.666882 4.470642 1.490431 3.778255 3.063620 5.064454 0.000000 1.458532 4.315944 2.739063 6.208345 4.255915 5.187891 5.364921 3.734120 4.919297 4.818794 2.400805 5.169364 6.232555 4.880024 0.000000 2.448007 3.405232 3.310735 6.108506 4.414123 5.519765 5.930050 4.372705 5.621058 4.630693 3.140803 5.272205 6.879233 4.233485 1.522162 0.000000 5.255090 2.235527 5.328336 3.116231 3.396819 4.607300 6.346028 4.759718 5.623632 2.625281 4.985719 3.469310 5.993983 1.361024 5.829065 5.004808 0.000000 2.971044 3.452205 4.338284 5.498338 4.307150 4.914845 5.207097 4.648982 6.080665 4.649126 3.827928 4.790874 7.100951 3.998593 2.562054 1.541265 4.393138 0.000000 5.191715 6.468225 6.442397 2.836334 3.648565 1.390553 2.260734 4.158497 4.985064 4.874397 5.325263 2.477101 4.506239 5.436745 6.478801 6.836953 5.551599 6.112788 0.000000 3.249141 5.467700 4.988111 3.533873 3.022208 1.387638 1.305053 3.157618 4.454958 4.422739 3.791328 2.545802 4.684875 4.842185 4.411613 4.903898 5.244961 4.284414 2.223518 0.000000 5.698748 2.234038 5.807964 4.475579 4.499093 5.692430 7.156303 5.718803 6.681680 3.722057 5.600889 4.703446 7.244561 2.240721 5.927334 4.793859 1.433759 4.136028 6.682211 6.082586 0.000000 5.053191 1.363233 4.929950 5.047860 4.418017 5.958164 7.329881 5.373233 6.322171 3.591135 4.926385 4.986643 7.145761 2.202021 5.058339 3.839642 2.234217 3.552092 7.127316 6.165974 1.358616 0.000000 5.358703 7.252591 6.959951 4.088470 4.555880 2.193350 1.385505 4.812300 5.761245 5.901400 5.773261 3.561463 5.435353 6.379523 6.532993 7.015730 6.505821 6.235011 1.363142 2.147417 7.483276 7.855037 0.000000 3.659918 4.943828 5.441018 6.408417 5.377171 5.417604 5.077352 5.582897 7.073815 5.964448 4.806578 5.653650 8.037353 5.388812 3.111531 2.539786 5.647176 1.502972 6.437248 4.483423 5.369890 4.934570 6.242064 0.000000 3.977498 5.762015 6.049871 6.286671 5.510899 4.967649 4.168211 5.703890 7.225817 6.354543 5.202803 5.517829 8.011359 5.929777 3.786041 3.613976 6.097250 2.523302 5.775860 3.877553 6.030867 5.825095 5.352626 1.331480 0.000000 2.434556 4.981694 3.208020 3.780423 2.083633 2.452178 3.455395 1.087104 2.142593 3.428076 2.132340 2.606173 2.776097 4.451834 3.887217 4.721064 5.389953 4.840409 3.551491 2.439453 6.357429 6.104812 3.990488 5.510499 5.391480 0.000000 4.054752 4.611911 2.673708 4.591886 2.823872 4.749852 6.395275 2.166953 1.091986 2.808950 2.760269 3.930956 2.174865 4.195023 5.122643 5.640486 5.428818 6.230544 5.804659 5.263363 6.416409 5.962235 6.672385 7.381017 7.707450 3.049058 0.000000 3.768807 5.768814 2.967463 5.267931 3.425730 4.652071 5.799926 2.130944 1.094860 4.056489 2.737464 4.346547 2.168891 5.399790 4.926704 5.867921 6.598485 6.495374 5.592846 4.868844 7.574866 7.099356 6.180069 7.371347 7.506354 2.434428 1.743243 0.000000 4.849499 3.254179 4.224826 2.486150 2.112631 4.007328 6.152862 3.163667 3.303455 1.091211 3.966978 2.606706 3.416619 2.126136 5.882311 5.718701 2.893497 5.668413 4.954296 4.977864 4.160511 4.269321 6.136673 6.955613 7.263766 3.985192 3.002868 4.379527 0.000000 3.736151 2.479705 2.595499 3.727285 2.090375 4.469727 6.298231 2.518536 2.763518 1.088242 2.676993 3.294298 3.645026 2.101861 4.562546 4.467871 3.409744 4.841885 5.696491 5.013363 4.263149 3.802173 6.645787 6.209829 6.737185 3.574224 2.205430 3.626733 1.772522 0.000000 4.938842 6.512496 4.909248 4.063573 3.334255 3.496452 4.870464 2.790705 2.181429 4.260955 4.222775 3.409571 1.094352 5.636593 6.366352 7.132383 6.468546 7.236446 3.889832 4.217177 7.730359 7.699204 4.678501 7.997683 7.796416 2.577905 3.088297 2.540915 4.152416 4.442746 0.000000 5.188642 5.524503 4.748598 3.159091 2.736277 3.663348 5.607069 2.841713 2.182702 3.103507 4.257940 2.891286 1.093100 4.506179 6.545685 6.971315 5.282122 7.029129 4.224611 4.707062 6.612332 6.677554 5.350598 8.040538 8.027915 3.196259 2.538216 3.085122 2.655437 3.383582 1.766318 0.000000 5.759099 6.692867 4.991840 4.891202 4.030414 4.955337 6.547376 3.492207 2.170708 4.407046 4.710051 4.443709 1.092169 5.892331 7.067771 7.755840 6.845499 8.087574 5.468236 5.745379 8.095849 7.962144 6.385695 9.053999 9.061296 3.755599 2.518259 2.497776 4.092907 4.297994 1.766442 1.763764 0.000000 2.083622 4.724118 2.463729 6.902611 4.785251 5.968809 6.233600 4.047346 4.959474 5.207467 2.560145 5.856517 6.393452 5.397208 1.090467 2.174651 6.476709 3.512209 7.273710 5.271548 6.567456 5.562777 7.374117 4.100068 4.827966 4.310278 5.041426 4.800438 6.245243 4.729213 6.615838 6.814589 7.103794 0.000000 2.017413 5.232523 3.715776 6.727015 4.925343 5.400824 5.118252 4.369725 5.611401 5.678735 3.216458 5.650124 6.834140 5.721433 1.089519 2.176755 6.551698 2.814206 6.576732 4.387132 6.627248 5.853734 6.403163 2.794690 3.251752 4.265327 5.963441 5.532703 6.722158 5.528493 6.809181 7.194035 7.697144 1.786844 0.000000 2.720320 2.542830 2.819410 5.826247 4.079215 5.610137 6.403641 4.142721 5.231258 3.973485 2.926596 5.088924 6.513938 3.541778 2.141850 1.092032 4.443189 2.168260 6.976195 5.249367 4.240892 3.136367 7.355113 3.469218 4.524900 4.727956 5.058906 5.574800 5.044039 3.682110 6.925491 6.536783 7.330099 2.477479 3.063518 0.000000 3.374718 4.151712 4.071950 7.175975 5.502344 6.577777 6.825585 5.407125 6.592801 5.639033 4.081828 6.362779 7.906134 5.146035 2.125576 1.096758 5.848479 2.175554 7.872095 5.882155 5.425074 4.375718 7.972666 2.766938 3.986216 5.740478 6.559240 6.757159 6.722685 5.401499 8.169130 8.030327 8.747713 2.469389 2.511757 1.761224 0.000000 5.855410 3.271103 6.048634 2.606199 3.618644 4.419708 6.242472 5.081769 5.873377 3.024004 5.583709 3.305307 5.971419 2.169024 6.589062 5.881731 1.077315 5.141660 5.133899 5.256298 2.264176 3.282912 6.177582 6.264169 6.520431 5.600603 5.776607 6.903287 2.974420 3.975012 6.367008 5.135383 6.815853 7.287053 7.242325 5.400673 6.772388 0.000000 2.636207 3.138735 4.088176 4.432232 3.364196 3.862765 4.386327 3.876545 5.350508 3.850677 3.372775 3.719794 6.226899 3.318789 2.806064 2.169067 3.708276 1.093785 5.070885 3.369675 3.777512 3.435966 5.300575 2.145161 2.662269 4.036218 5.580004 5.870749 4.818584 4.217067 6.327159 6.088938 7.250235 3.803011 3.139068 2.515941 3.075964 4.334319 0.000000 3.924744 3.195508 4.946725 5.743662 4.797051 5.543383 6.021701 5.360513 6.731185 4.850220 4.586096 5.236666 7.713892 3.887760 3.480800 2.149511 4.052099 1.095578 6.706709 5.090803 3.466040 2.888220 6.934595 2.132741 3.209814 5.676030 6.753396 7.244769 5.813465 5.081324 7.938358 7.519243 8.686623 4.306866 3.825333 2.427126 2.515435 4.866976 1.749878 0.000000 6.018141 6.812591 7.017407 2.676652 4.016583 2.151689 3.321336 4.676563 5.274987 5.040331 5.976441 2.740952 4.528105 5.641393 7.338631 7.619356 5.643780 6.895043 1.075700 3.244476 6.878747 7.454612 2.243177 7.331357 6.727502 4.215444 6.019764 5.977102 4.885944 5.924057 3.968472 4.062186 5.391608 8.097070 7.526016 7.644682 8.677986 5.055688 5.820213 7.390235 0.000000 2.271142 4.895471 4.221563 3.967990 2.886543 2.161346 2.129596 2.840354 4.294253 4.198199 3.045221 2.877854 4.871453 4.520895 3.345126 3.884033 5.079073 3.400088 3.251671 1.077423 5.747754 5.617597 3.199646 3.646833 3.238151 2.275628 5.002056 4.629795 4.952513 4.626631 4.566799 4.981980 5.923646 4.237847 3.331480 4.303413 4.844163 5.310342 2.592582 4.309112 4.223540 0.000000 6.617685 3.273646 6.853838 5.161589 5.467091 6.412076 7.756983 6.726604 7.720631 4.748411 6.620283 5.510699 8.218275 3.287136 6.769576 5.547852 2.257536 4.729239 7.282687 6.783305 1.078389 2.178486 8.036535 5.792911 6.416756 7.303815 7.477692 8.624032 5.100446 5.330869 8.663788 7.537250 9.078159 7.454878 7.388588 5.090441 6.071830 2.754862 4.461748 3.916037 7.439411 6.501938 0.000000 5.418177 2.074743 5.235118 6.087779 5.276344 6.834840 8.039783 6.064733 7.015508 4.484626 5.379439 5.941391 7.971424 3.196503 5.131062 3.760996 3.303567 3.658782 8.042916 6.893107 2.242125 1.076965 8.681228 4.966539 6.026642 6.797430 6.608028 7.697089 5.220977 4.514378 8.538675 7.583960 8.762978 5.539656 5.907677 3.069861 4.030491 4.337427 3.856747 2.856155 8.436358 6.231131 2.743300 0.000000 6.353187 8.306276 7.996640 4.986304 5.615807 3.249093 2.153400 5.836991 6.704534 6.946854 6.806204 4.578332 6.263278 7.414608 7.487803 7.998852 7.465185 7.171271 2.198041 3.168885 8.430549 8.862822 1.078514 7.040455 6.032501 4.970222 7.648271 7.068246 7.124911 7.703649 5.417718 6.192871 7.144960 8.329840 7.269459 8.388156 8.921842 7.064471 6.274995 7.863414 2.767759 4.183060 8.919373 9.687572 0.000000 4.390905 5.553569 6.014798 7.452155 6.343749 6.498106 6.077496 6.474590 7.923524 6.832250 5.533271 6.705093 8.976395 6.185221 3.521955 2.857596 6.444939 2.203644 7.519359 5.534066 5.981006 5.422828 7.278609 1.090398 2.088843 6.441110 8.170104 8.154253 7.852856 6.979696 8.968474 9.015879 9.965342 4.347106 3.118498 3.825896 2.643947 7.133801 3.094140 2.552851 8.420503 4.665148 6.326243 5.242377 8.041699 0.000000 4.860585 6.824318 6.984103 7.236982 6.529848 5.786478 4.637579 6.648044 8.153045 7.424900 6.140158 6.473942 8.914869 7.009037 4.569002 4.492850 7.131360 3.507449 6.447253 4.610373 7.016641 6.829646 5.831188 2.111154 1.084462 6.240290 8.684952 8.361845 8.323310 7.801643 8.621283 8.974070 9.958406 5.544554 3.848312 5.471231 4.692768 7.517011 3.743142 4.116248 7.423921 4.066290 7.322942 6.966843 6.362322 2.424277 0.000000 3.747073 5.591414 5.864883 5.410916 4.827056 3.974774 3.154825 5.100275 6.619163 5.805489 4.878629 4.649632 7.248042 5.511355 3.964367 3.939375 5.651140 2.801321 4.707318 2.897921 5.818873 5.773615 4.286986 2.118131 1.085382 4.695654 7.183673 6.964307 6.630482 6.303410 6.965296 7.223475 8.317475 5.039688 3.554474 4.709045 4.552510 5.936349 2.489227 3.532301 5.662122 2.439228 6.255004 6.163602 4.992265 3.072479 1.844392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456816 0.2054140 0.1818815 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= 1.36D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26303259000 -1165.26303259 1 1.160513048394e+03 -7.495274196614e+03 2.780191782125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8544 255.41 0.0133 0.000 92 93 0.69600 -1165.08463808 2 Singlet-A 5.0654 244.77 0.0294 0.000 91 93 0.68731 3 Singlet-A 5.1832 239.20 0.0060 0.000 89 94 0.10019 92 94 0.68946 4 Singlet-A 5.3433 232.04 0.0027 0.000 84 93 0.12069 88 93 0.59617 89 93 0.29867 5 Singlet-A 5.4241 228.58 0.0067 0.000 89 94 0.12492 91 94 0.68913 6 Singlet-A 5.5030 225.30 0.0075 0.000 85 94 0.33063 89 94 0.55015 91 94 -0.13108 92 94 -0.12887 7 Singlet-A 5.6457 219.61 0.0009 0.000 90 93 0.70147 8 Singlet-A 5.6986 217.57 0.0936 0.000 88 93 0.10345 89 93 -0.23108 92 95 0.51645 92 96 0.26812 92 97 -0.23294 92 99 -0.12305 9 Singlet-A 5.7509 215.59 0.0832 0.000 88 93 -0.20224 89 93 0.37828 92 95 -0.13261 92 96 0.44045 92 97 -0.18195 92 99 -0.17327 10 Singlet-A 5.8457 212.09 0.0039 0.000 86 93 0.11618 89 93 0.11986 91 95 0.66194 PT22256.200S Fri Jan 14 11:15:33 2022 GINC-GALAPAGAR PAULAPLA 14-Jan-2022 0 Electronic spectrum pefurazoate CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2630326 RMSD=1.189e-09 PG=C01 [X(C18H23N3O4)] 0 0.6755136795 -1.2768488899 1.7355994421 0 -2.6647681136 -1.1813025059 -0.6293860299 0 -1.2947377235 -0.8905704433 2.7747016634 0 -0.3452152689 2.4675917254 -1.449935683 0 -0.5190141823 1.1429215355 0.3977393398 0 1.6048840935 1.7938540605 -0.4635667888 0 3.6846794632 1.006238921 -0.3555230636 0 -0.0701695705 0.9647211043 1.7966684848 0 -0.737372315 1.9429591853 2.7721565748 0 -1.9754874175 1.0262541984 0.1272952569 0 -0.3203627672 -0.4979533811 2.1823924047 0 0.1820425981 1.8467831975 -0.5481357932 0 -0.489320715 3.4039116696 2.3913879184 0 -2.2884318783 0.0894338976 -0.9888673468 0 0.5172640666 -2.7225765195 1.8457939222 0 -0.3048218859 -3.2568639963 0.6814539644 0 -2.2872840275 0.2009722804 -2.3453129594 0 0.3049794323 -2.9401624791 -0.6981621883 0 2.4342703625 2.7827997035 -0.9810041551 0 2.4308132269 0.7339855289 -0.1170701634 0 -2.6872622078 -1.0757186999 -2.8608141725 0 -2.9046409867 -1.8707033685 -1.7807297412 0 3.7001181027 2.2860285878 -0.8861118743 0 1.6346928236 -3.6043161591 -0.9210663171 0 2.7820724968 -2.9792377509 -1.1772632047 0 1.0034084173 1.1340371314 1.8202999831 0 -1.8067560066 1.7328242592 2.8406858856 0 -0.3298060975 1.7344380145 3.7667057163 0 -2.3791488276 2.0157190872 -0.0935180972 0 -2.4485069404 0.6475118366 1.0312180012 0 0.5809666133 3.6247328756 2.3336916162 0 -0.931499784 3.6466596664 1.4216359575 0 -0.9287856888 4.0749560364 3.1326057075 0 0.0524808776 -2.953104999 2.8049348747 0 1.5400842713 -3.0973889677 1.825634849 0 -1.3137729266 -2.8433582283 0.7411501241 0 -0.3918197222 -4.3423081919 0.8122998835 0 -2.0169757387 1.0866833491 -2.8958199897 0 0.3944184132 -1.8569358541 -0.8205834082 0 -0.4009612381 -3.2757773832 -1.465822413 0 2.0274636137 3.7032854986 -1.3609323896 0 2.0406439291 -0.186535009 0.2844889249 0 -2.7998751734 -1.3581182835 -3.895459829 0 -3.2244831259 -2.892097511 -1.6611113429 0 4.6242367073 2.7651000971 -1.1684023157 0 1.6321534743 -4.6925486897 -0.8524277775 0 3.7051590132 -3.5285024661 -1.3265224932 0 2.8449794477 -1.8985185266 -1.2556377834 Gaussian 16 14-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/CONF456/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 CONF456 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 2389.3682231590 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 -0.0618896543 0.000000 4.093870 0.000000 2.260716 3.680940 0.000000 5.020992 4.400915 5.479636 0.000000 3.011985 3.325848 3.222854 2.280101 0.000000 3.889637 5.206629 5.108848 2.286861 2.382542 0.000000 4.317449 6.721296 6.179870 4.424177 4.272836 2.226558 0.000000 2.363135 4.150072 2.428626 3.588134 1.479939 2.932905 4.328111 0.000000 3.665769 5.004634 2.887828 4.272598 2.515074 3.997287 5.496760 1.534173 0.000000 3.862478 2.433307 3.338622 2.687545 1.485956 3.709095 5.680757 2.533936 3.060812 0.000000 1.340922 3.724151 1.205979 4.689231 2.432472 3.995004 4.974331 1.533231 2.545540 3.047305 0.000000 3.900774 4.156950 4.551399 1.215174 1.371708 1.426335 3.607226 2.517886 3.446580 2.405080 3.634004 0.000000 4.867897 5.906085 4.386138 3.956416 3.014563 3.889569 5.542259 2.545394 1.529999 3.603895 3.911109 3.393549 0.000000 4.251402 1.373181 4.014011 3.105529 2.482610 4.282394 6.076160 3.666882 4.470642 1.490431 3.778255 3.063620 5.064454 0.000000 1.458532 4.315944 2.739063 6.208345 4.255915 5.187891 5.364921 3.734120 4.919297 4.818794 2.400805 5.169364 6.232555 4.880024 0.000000 2.448007 3.405232 3.310735 6.108506 4.414123 5.519765 5.930050 4.372705 5.621058 4.630693 3.140803 5.272205 6.879233 4.233485 1.522162 0.000000 5.255090 2.235527 5.328336 3.116231 3.396819 4.607300 6.346028 4.759718 5.623632 2.625281 4.985719 3.469310 5.993983 1.361024 5.829065 5.004808 0.000000 2.971044 3.452205 4.338284 5.498338 4.307150 4.914845 5.207097 4.648982 6.080665 4.649126 3.827928 4.790874 7.100951 3.998593 2.562054 1.541265 4.393138 0.000000 5.191715 6.468225 6.442397 2.836334 3.648565 1.390553 2.260734 4.158497 4.985064 4.874397 5.325263 2.477101 4.506239 5.436745 6.478801 6.836953 5.551599 6.112788 0.000000 3.249141 5.467700 4.988111 3.533873 3.022208 1.387638 1.305053 3.157618 4.454958 4.422739 3.791328 2.545802 4.684875 4.842185 4.411613 4.903898 5.244961 4.284414 2.223518 0.000000 5.698748 2.234038 5.807964 4.475579 4.499093 5.692430 7.156303 5.718803 6.681680 3.722057 5.600889 4.703446 7.244561 2.240721 5.927334 4.793859 1.433759 4.136028 6.682211 6.082586 0.000000 5.053191 1.363233 4.929950 5.047860 4.418017 5.958164 7.329881 5.373233 6.322171 3.591135 4.926385 4.986643 7.145761 2.202021 5.058339 3.839642 2.234217 3.552092 7.127316 6.165974 1.358616 0.000000 5.358703 7.252591 6.959951 4.088470 4.555880 2.193350 1.385505 4.812300 5.761245 5.901400 5.773261 3.561463 5.435353 6.379523 6.532993 7.015730 6.505821 6.235011 1.363142 2.147417 7.483276 7.855037 0.000000 3.659918 4.943828 5.441018 6.408417 5.377171 5.417604 5.077352 5.582897 7.073815 5.964448 4.806578 5.653650 8.037353 5.388812 3.111531 2.539786 5.647176 1.502972 6.437248 4.483423 5.369890 4.934570 6.242064 0.000000 3.977498 5.762015 6.049871 6.286671 5.510899 4.967649 4.168211 5.703890 7.225817 6.354543 5.202803 5.517829 8.011359 5.929777 3.786041 3.613976 6.097250 2.523302 5.775860 3.877553 6.030867 5.825095 5.352626 1.331480 0.000000 2.434556 4.981694 3.208020 3.780423 2.083633 2.452178 3.455395 1.087104 2.142593 3.428076 2.132340 2.606173 2.776097 4.451834 3.887217 4.721064 5.389953 4.840409 3.551491 2.439453 6.357429 6.104812 3.990488 5.510499 5.391480 0.000000 4.054752 4.611911 2.673708 4.591886 2.823872 4.749852 6.395275 2.166953 1.091986 2.808950 2.760269 3.930956 2.174865 4.195023 5.122643 5.640486 5.428818 6.230544 5.804659 5.263363 6.416409 5.962235 6.672385 7.381017 7.707450 3.049058 0.000000 3.768807 5.768814 2.967463 5.267931 3.425730 4.652071 5.799926 2.130944 1.094860 4.056489 2.737464 4.346547 2.168891 5.399790 4.926704 5.867921 6.598485 6.495374 5.592846 4.868844 7.574866 7.099356 6.180069 7.371347 7.506354 2.434428 1.743243 0.000000 4.849499 3.254179 4.224826 2.486150 2.112631 4.007328 6.152862 3.163667 3.303455 1.091211 3.966978 2.606706 3.416619 2.126136 5.882311 5.718701 2.893497 5.668413 4.954296 4.977864 4.160511 4.269321 6.136673 6.955613 7.263766 3.985192 3.002868 4.379527 0.000000 3.736151 2.479705 2.595499 3.727285 2.090375 4.469727 6.298231 2.518536 2.763518 1.088242 2.676993 3.294298 3.645026 2.101861 4.562546 4.467871 3.409744 4.841885 5.696491 5.013363 4.263149 3.802173 6.645787 6.209829 6.737185 3.574224 2.205430 3.626733 1.772522 0.000000 4.938842 6.512496 4.909248 4.063573 3.334255 3.496452 4.870464 2.790705 2.181429 4.260955 4.222775 3.409571 1.094352 5.636593 6.366352 7.132383 6.468546 7.236446 3.889832 4.217177 7.730359 7.699204 4.678501 7.997683 7.796416 2.577905 3.088297 2.540915 4.152416 4.442746 0.000000 5.188642 5.524503 4.748598 3.159091 2.736277 3.663348 5.607069 2.841713 2.182702 3.103507 4.257940 2.891286 1.093100 4.506179 6.545685 6.971315 5.282122 7.029129 4.224611 4.707062 6.612332 6.677554 5.350598 8.040538 8.027915 3.196259 2.538216 3.085122 2.655437 3.383582 1.766318 0.000000 5.759099 6.692867 4.991840 4.891202 4.030414 4.955337 6.547376 3.492207 2.170708 4.407046 4.710051 4.443709 1.092169 5.892331 7.067771 7.755840 6.845499 8.087574 5.468236 5.745379 8.095849 7.962144 6.385695 9.053999 9.061296 3.755599 2.518259 2.497776 4.092907 4.297994 1.766442 1.763764 0.000000 2.083622 4.724118 2.463729 6.902611 4.785251 5.968809 6.233600 4.047346 4.959474 5.207467 2.560145 5.856517 6.393452 5.397208 1.090467 2.174651 6.476709 3.512209 7.273710 5.271548 6.567456 5.562777 7.374117 4.100068 4.827966 4.310278 5.041426 4.800438 6.245243 4.729213 6.615838 6.814589 7.103794 0.000000 2.017413 5.232523 3.715776 6.727015 4.925343 5.400824 5.118252 4.369725 5.611401 5.678735 3.216458 5.650124 6.834140 5.721433 1.089519 2.176755 6.551698 2.814206 6.576732 4.387132 6.627248 5.853734 6.403163 2.794690 3.251752 4.265327 5.963441 5.532703 6.722158 5.528493 6.809181 7.194035 7.697144 1.786844 0.000000 2.720320 2.542830 2.819410 5.826247 4.079215 5.610137 6.403641 4.142721 5.231258 3.973485 2.926596 5.088924 6.513938 3.541778 2.141850 1.092032 4.443189 2.168260 6.976195 5.249367 4.240892 3.136367 7.355113 3.469218 4.524900 4.727956 5.058906 5.574800 5.044039 3.682110 6.925491 6.536783 7.330099 2.477479 3.063518 0.000000 3.374718 4.151712 4.071950 7.175975 5.502344 6.577777 6.825585 5.407125 6.592801 5.639033 4.081828 6.362779 7.906134 5.146035 2.125576 1.096758 5.848479 2.175554 7.872095 5.882155 5.425074 4.375718 7.972666 2.766938 3.986216 5.740478 6.559240 6.757159 6.722685 5.401499 8.169130 8.030327 8.747713 2.469389 2.511757 1.761224 0.000000 5.855410 3.271103 6.048634 2.606199 3.618644 4.419708 6.242472 5.081769 5.873377 3.024004 5.583709 3.305307 5.971419 2.169024 6.589062 5.881731 1.077315 5.141660 5.133899 5.256298 2.264176 3.282912 6.177582 6.264169 6.520431 5.600603 5.776607 6.903287 2.974420 3.975012 6.367008 5.135383 6.815853 7.287053 7.242325 5.400673 6.772388 0.000000 2.636207 3.138735 4.088176 4.432232 3.364196 3.862765 4.386327 3.876545 5.350508 3.850677 3.372775 3.719794 6.226899 3.318789 2.806064 2.169067 3.708276 1.093785 5.070885 3.369675 3.777512 3.435966 5.300575 2.145161 2.662269 4.036218 5.580004 5.870749 4.818584 4.217067 6.327159 6.088938 7.250235 3.803011 3.139068 2.515941 3.075964 4.334319 0.000000 3.924744 3.195508 4.946725 5.743662 4.797051 5.543383 6.021701 5.360513 6.731185 4.850220 4.586096 5.236666 7.713892 3.887760 3.480800 2.149511 4.052099 1.095578 6.706709 5.090803 3.466040 2.888220 6.934595 2.132741 3.209814 5.676030 6.753396 7.244769 5.813465 5.081324 7.938358 7.519243 8.686623 4.306866 3.825333 2.427126 2.515435 4.866976 1.749878 0.000000 6.018141 6.812591 7.017407 2.676652 4.016583 2.151689 3.321336 4.676563 5.274987 5.040331 5.976441 2.740952 4.528105 5.641393 7.338631 7.619356 5.643780 6.895043 1.075700 3.244476 6.878747 7.454612 2.243177 7.331357 6.727502 4.215444 6.019764 5.977102 4.885944 5.924057 3.968472 4.062186 5.391608 8.097070 7.526016 7.644682 8.677986 5.055688 5.820213 7.390235 0.000000 2.271142 4.895471 4.221563 3.967990 2.886543 2.161346 2.129596 2.840354 4.294253 4.198199 3.045221 2.877854 4.871453 4.520895 3.345126 3.884033 5.079073 3.400088 3.251671 1.077423 5.747754 5.617597 3.199646 3.646833 3.238151 2.275628 5.002056 4.629795 4.952513 4.626631 4.566799 4.981980 5.923646 4.237847 3.331480 4.303413 4.844163 5.310342 2.592582 4.309112 4.223540 0.000000 6.617685 3.273646 6.853838 5.161589 5.467091 6.412076 7.756983 6.726604 7.720631 4.748411 6.620283 5.510699 8.218275 3.287136 6.769576 5.547852 2.257536 4.729239 7.282687 6.783305 1.078389 2.178486 8.036535 5.792911 6.416756 7.303815 7.477692 8.624032 5.100446 5.330869 8.663788 7.537250 9.078159 7.454878 7.388588 5.090441 6.071830 2.754862 4.461748 3.916037 7.439411 6.501938 0.000000 5.418177 2.074743 5.235118 6.087779 5.276344 6.834840 8.039783 6.064733 7.015508 4.484626 5.379439 5.941391 7.971424 3.196503 5.131062 3.760996 3.303567 3.658782 8.042916 6.893107 2.242125 1.076965 8.681228 4.966539 6.026642 6.797430 6.608028 7.697089 5.220977 4.514378 8.538675 7.583960 8.762978 5.539656 5.907677 3.069861 4.030491 4.337427 3.856747 2.856155 8.436358 6.231131 2.743300 0.000000 6.353187 8.306276 7.996640 4.986304 5.615807 3.249093 2.153400 5.836991 6.704534 6.946854 6.806204 4.578332 6.263278 7.414608 7.487803 7.998852 7.465185 7.171271 2.198041 3.168885 8.430549 8.862822 1.078514 7.040455 6.032501 4.970222 7.648271 7.068246 7.124911 7.703649 5.417718 6.192871 7.144960 8.329840 7.269459 8.388156 8.921842 7.064471 6.274995 7.863414 2.767759 4.183060 8.919373 9.687572 0.000000 4.390905 5.553569 6.014798 7.452155 6.343749 6.498106 6.077496 6.474590 7.923524 6.832250 5.533271 6.705093 8.976395 6.185221 3.521955 2.857596 6.444939 2.203644 7.519359 5.534066 5.981006 5.422828 7.278609 1.090398 2.088843 6.441110 8.170104 8.154253 7.852856 6.979696 8.968474 9.015879 9.965342 4.347106 3.118498 3.825896 2.643947 7.133801 3.094140 2.552851 8.420503 4.665148 6.326243 5.242377 8.041699 0.000000 4.860585 6.824318 6.984103 7.236982 6.529848 5.786478 4.637579 6.648044 8.153045 7.424900 6.140158 6.473942 8.914869 7.009037 4.569002 4.492850 7.131360 3.507449 6.447253 4.610373 7.016641 6.829646 5.831188 2.111154 1.084462 6.240290 8.684952 8.361845 8.323310 7.801643 8.621283 8.974070 9.958406 5.544554 3.848312 5.471231 4.692768 7.517011 3.743142 4.116248 7.423921 4.066290 7.322942 6.966843 6.362322 2.424277 0.000000 3.747073 5.591414 5.864883 5.410916 4.827056 3.974774 3.154825 5.100275 6.619163 5.805489 4.878629 4.649632 7.248042 5.511355 3.964367 3.939375 5.651140 2.801321 4.707318 2.897921 5.818873 5.773615 4.286986 2.118131 1.085382 4.695654 7.183673 6.964307 6.630482 6.303410 6.965296 7.223475 8.317475 5.039688 3.554474 4.709045 4.552510 5.936349 2.489227 3.532301 5.662122 2.439228 6.255004 6.163602 4.992265 3.072479 1.844392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456816 0.2054140 0.1818815 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= 1.50D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.99D-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= 1321 1318 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26927229261 -1165.34311769523 -0.073845402612 -1165.34303173812 0.000085957108 -1165.34340791501 -0.000376176888 -1165.34349947361 -0.000091558610 -1165.34350647693 -0.000007003312 -1165.34350698048 -0.000000503549 -1165.34350703065 -0.000000050171 -1165.34350703900 -0.000000008348 -1165.34350703969 -0.000000000693 -1165.34350703977 -0.000000000080 -1165.34350704 11 1.160161865336e+03 -7.495360390035e+03 2.780548684154e+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. PT18100.200S Fri Jan 14 11:53:17 2022 GINC-GALAPAGAR PAULAPLA 14-Jan-2022 0 Single Point pefurazoate CONF456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.343507 RMSD=4.926e-09 Dipole=-0.6392067,-0.2326436,0.4483906 Quadrupole=-9.1639695,9.8893047,-0.7253352,1.6247011,3.5013987,4.8607795 PG=C01 [X(C18H23N3O4)] 0 0.6755136795 -1.2768488899 1.7355994421 0 -2.6647681136 -1.1813025059 -0.6293860299 0 -1.2947377235 -0.8905704433 2.7747016634 0 -0.3452152689 2.4675917254 -1.449935683 0 -0.5190141823 1.1429215355 0.3977393398 0 1.6048840935 1.7938540605 -0.4635667888 0 3.6846794632 1.006238921 -0.3555230636 0 -0.0701695705 0.9647211043 1.7966684848 0 -0.737372315 1.9429591853 2.7721565748 0 -1.9754874175 1.0262541984 0.1272952569 0 -0.3203627672 -0.4979533811 2.1823924047 0 0.1820425981 1.8467831975 -0.5481357932 0 -0.489320715 3.4039116696 2.3913879184 0 -2.2884318783 0.0894338976 -0.9888673468 0 0.5172640666 -2.7225765195 1.8457939222 0 -0.3048218859 -3.2568639963 0.6814539644 0 -2.2872840275 0.2009722804 -2.3453129594 0 0.3049794323 -2.9401624791 -0.6981621883 0 2.4342703625 2.7827997035 -0.9810041551 0 2.4308132269 0.7339855289 -0.1170701634 0 -2.6872622078 -1.0757186999 -2.8608141725 0 -2.9046409867 -1.8707033685 -1.7807297412 0 3.7001181027 2.2860285878 -0.8861118743 0 1.6346928236 -3.6043161591 -0.9210663171 0 2.7820724968 -2.9792377509 -1.1772632047 0 1.0034084173 1.1340371314 1.8202999831 0 -1.8067560066 1.7328242592 2.8406858856 0 -0.3298060975 1.7344380145 3.7667057163 0 -2.3791488276 2.0157190872 -0.0935180972 0 -2.4485069404 0.6475118366 1.0312180012 0 0.5809666133 3.6247328756 2.3336916162 0 -0.931499784 3.6466596664 1.4216359575 0 -0.9287856888 4.0749560364 3.1326057075 0 0.0524808776 -2.953104999 2.8049348747 0 1.5400842713 -3.0973889677 1.825634849 0 -1.3137729266 -2.8433582283 0.7411501241 0 -0.3918197222 -4.3423081919 0.8122998835 0 -2.0169757387 1.0866833491 -2.8958199897 0 0.3944184132 -1.8569358541 -0.8205834082 0 -0.4009612381 -3.2757773832 -1.465822413 0 2.0274636137 3.7032854986 -1.3609323896 0 2.0406439291 -0.186535009 0.2844889249 0 -2.7998751734 -1.3581182835 -3.895459829 0 -3.2244831259 -2.892097511 -1.6611113429 0 4.6242367073 2.7651000971 -1.1684023157 0 1.6321534743 -4.6925486897 -0.8524277775 0 3.7051590132 -3.5285024661 -1.3265224932 0 2.8449794477 -1.8985185266 -1.2556377834