Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF133 gas EM64L-G16RevC.01 22-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-3045876/Gau-34158.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045876/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF133/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 CONF133 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 1.3264 1.43 1.3518 1.3418 1.198 1.2042 1.4664 1.4625 1.3679 1.4117 1.3794 1.365 1.2949 1.369 1.5245 1.5331 1.0926 1.5231 1.0934 1.0906 1.4902 1.088 1.0903 1.0894 1.0879 1.0915 1.3566 1.5138 1.093 1.0925 1.5297 1.0943 1.093 1.4251 1.077 1.4962 1.0939 1.0938 1.3585 1.0764 1.0783 1.3536 1.0772 1.077 1.0783 1.3261 1.0872 1.0814 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.4663 107.7829 116.8886 120.6771 115.1924 128.948 124.3812 106.5236 105.6417 112.8085 110.2135 107.6009 112.9693 107.2312 105.5648 112.5867 107.5822 110.9204 109.0423 109.4187 107.1099 115.1668 107.5626 108.0473 109.7436 109.4256 106.5326 124.7957 109.516 125.6615 125.017 119.8552 115.0519 110.3162 111.8283 111.465 107.4342 107.3986 108.2068 117.1905 109.6738 133.1272 107.1983 109.5657 109.8568 110.8491 111.5976 107.7706 111.8997 109.6907 109.212 109.5592 109.5524 106.7922 106.2612 125.7676 127.9711 112.9327 108.1966 110.1144 109.0687 110.0044 106.2838 105.161 122.5244 132.2246 111.9246 121.6888 126.3781 105.9152 127.5697 126.5136 110.3627 116.67 132.9672 110.7357 121.5677 127.6929 125.3266 115.7441 118.9277 121.6737 121.7684 116.5578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6.5157 -175.2808 171.1446 50.7865 -67.4258 -178.4085 0.6693 -0.6162 179.5044 -52.6275 74.6708 -170.6973 158.533 -74.1687 40.4632 -63.8997 173.403 58.7549 86.641 -36.0563 -150.7044 140.7622 -42.4258 -8.5735 168.2384 139.2707 -37.7189 -35.709 147.3013 -176.1872 0.751 -0.5075 176.4307 177.0298 -3.9649 1.1005 -179.8941 -1.195 179.8562 0.8523 -178.5014 -160.9073 -40.7415 76.1007 73.2651 -166.5691 -49.7269 -42.621 77.5448 -165.6129 53.075 -128.7408 -179.716 -1.5318 -62.8412 115.343 177.1594 -63.3385 57.9375 57.8394 177.3415 -61.3826 -59.0124 60.4897 -178.2343 104.4655 -74.3447 -134.0105 47.1793 -17.4492 163.7407 -0.4625 179.6452 178.4135 -1.4788 -179.49 58.7011 -58.0199 -59.9518 178.2394 61.5183 60.182 -61.6269 -178.3479 -65.9619 173.2083 57.4412 55.9224 -64.9074 179.3255 172.7645 51.9346 -63.8324 0.0853 179.6639 179.9745 -0.4469 120.4967 -59.0474 -119.171 61.2849 -2.9672 177.4887 -0.1946 179.1095 -176.7079 2.5962 0.3259 -179.8214 -179.2585 0.5941 -179.8977 0.1654 -0.3668 179.6963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2374.8100000517 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= 1.94D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00370 0.00450 0.00490 0.00560 0.00710 0.00824 0.00897 0.01022 0.01351 0.01584 0.01662 0.01721 0.01754 0.02088 0.02213 0.02275 0.02290 0.02372 0.02414 0.02479 0.02589 0.02646 0.02661 0.02751 0.02991 0.03067 0.03081 0.03662 0.03758 0.04093 0.04133 0.04844 0.04907 0.04941 0.05213 0.05287 0.05483 0.05499 0.05511 0.05560 0.05664 0.05690 0.05852 0.06685 0.07407 0.08252 0.08304 0.09497 0.10172 0.11211 0.12152 0.12164 0.12935 0.13507 0.13557 0.15064 0.15805 0.15936 0.15982 0.15995 0.15999 0.16000 0.16000 0.16002 0.16006 0.16009 0.16055 0.20178 0.20413 0.21483 0.21960 0.22013 0.22045 0.22230 0.22517 0.22652 0.23425 0.23488 0.23930 0.24205 0.24581 0.25005 0.25249 0.25692 0.27505 0.28423 0.29686 0.29943 0.30582 0.31122 0.31900 0.32601 0.32947 0.33374 0.34290 0.34325 0.34369 0.34388 0.34403 0.34482 0.34505 0.34649 0.34667 0.34755 0.34884 0.34926 0.35142 0.35168 0.35362 0.35405 0.35603 0.35837 0.36226 0.36279 0.36339 0.36365 0.36391 0.36490 0.38202 0.39860 0.42145 0.44656 0.45539 0.46948 0.47924 0.48188 0.50725 0.51315 0.52593 0.54281 0.54857 0.55617 0.59424 0.60698 0.65231 1.02183 1.04559 -2.30415773e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53425 2.74046 2.59118 2.57058 2.27638 2.29314 2.80370 2.79885 2.60288 2.69398 2.63092 2.60328 2.46822 2.61514 2.89334 2.91602 2.05913 2.89540 2.06852 2.06388 2.82098 2.05623 2.05849 2.06456 2.06161 2.06884 2.57349 2.86799 2.06458 2.06303 2.91032 2.06971 2.06750 2.70804 2.03672 2.84226 2.07175 2.07105 2.58002 2.03381 2.03681 2.57052 2.03813 2.03453 2.03867 2.51500 2.05920 2.04884 2.05280 2.04659 1.87207 2.04226 2.11020 1.99810 2.26203 2.16206 1.85773 1.84276 1.96890 1.92880 1.87068 1.96072 1.89382 1.83321 1.95938 1.87916 1.91312 1.91667 1.91221 1.88148 2.00327 1.86112 1.88675 1.91931 1.90234 1.88759 2.17726 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0.00008 0.00003 0.00001 -0.00000 -0.00001 0.00018 0.00017 0.00016 0.00017 0.00024 0.00023 0.00001 0.00008 0.00007 -0.00014 -0.00022 0.00001 -0.00008 0.00014 0.00022 0.00021 0.00030 0.00005 0.00005 -0.00001 -0.00001 -0.00007 -0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00012 -0.00011 -0.00008 -0.00011 -0.00011 -0.00008 -0.00012 -0.00011 -0.00009 0.00011 0.00012 0.00010 0.00011 0.00012 0.00013 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00009 -0.00005 0.00005 -0.00012 -0.00003 -0.00007 0.00002 0.00001 0.00001 -0.00008 -0.00008 -0.00016 -0.00015 -0.00016 -0.00013 -0.00012 -0.00013 -0.00018 -0.00017 -0.00017 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00004 -0.00002 0.00004 -0.00001 0.00007 0.00005 0.00007 0.00005 0.00007 0.00005 0.00003 0.00001 0.00003 0.00002 -0.00008 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00000 2.53429 2.74040 2.59116 2.57060 2.27636 2.29312 2.80375 2.79886 2.60290 2.69395 2.63093 2.60328 2.46821 2.61514 2.89334 2.91600 2.05912 2.89541 2.06851 2.06388 2.82099 2.05623 2.05849 2.06456 2.06161 2.06883 2.57349 2.86800 2.06458 2.06304 2.91030 2.06971 2.06750 2.70804 2.03672 2.84227 2.07174 2.07105 2.58000 2.03381 2.03681 2.57052 2.03814 2.03453 2.03867 2.51500 2.05920 2.04883 2.05280 2.04661 1.87206 2.04228 2.11016 1.99803 2.26204 2.16204 1.85773 1.84275 1.96889 1.92880 1.87066 1.96071 1.89385 1.83321 1.95936 1.87918 1.91310 1.91668 1.91221 1.88150 2.00329 1.86107 1.88674 1.91928 1.90238 1.88762 2.17726 1.91298 2.19263 2.17725 2.09055 2.01463 1.92722 1.93611 1.94147 1.88316 1.88056 1.89333 2.03520 1.91512 2.33217 1.86436 1.89083 1.90082 1.95225 1.96297 1.89078 1.95634 1.90559 1.89530 1.92067 1.91584 1.86780 1.85836 2.18111 2.24361 1.97457 1.88574 1.91656 1.90355 1.91796 1.86173 1.83822 2.12657 2.31703 1.95299 2.11198 2.21808 1.85404 2.22544 2.20370 1.92518 2.02569 2.33231 1.93289 2.11919 2.23100 2.18799 2.01632 2.07882 2.12418 2.12058 2.03843 0.11596 -3.05109 2.96448 0.85861 -1.19448 -3.10121 0.00584 -0.00533 3.13227 -0.91564 1.29566 -2.99911 2.78600 -1.28588 0.70253 -1.11070 3.04260 1.01650 1.50634 -0.62355 -2.64965 2.46557 -0.71787 -0.12916 2.97058 2.45418 -0.64779 -0.62327 2.55794 -3.09424 -0.00222 -0.00815 3.08386 3.10794 -0.05021 0.01786 -3.14030 -0.01946 3.13993 0.01397 -3.11304 -2.82595 -0.71429 1.32791 1.26304 -2.90849 -0.86629 -0.75595 1.35571 -2.88528 0.94580 -2.22153 -3.12154 -0.00568 -1.06624 2.04962 3.12032 -1.07597 1.03320 1.03037 3.11727 -1.05675 -1.03303 1.05387 -3.12015 1.84371 -1.25295 -2.34148 0.84505 -0.27496 2.91156 -0.00409 -3.13131 3.09483 -0.03239 -3.10962 1.04078 -0.99002 -1.04344 3.10696 1.07616 1.08908 -1.04371 -3.07450 -1.14235 3.03161 1.00742 0.98182 -1.12740 3.13159 3.03308 0.92385 -1.10034 0.00080 3.13756 3.12733 -0.01909 2.08954 -1.04101 -2.09455 1.05809 -0.05946 3.09318 -0.00329 3.12254 -3.08752 0.03832 0.00281 -3.13383 -3.13403 0.01251 -3.13905 0.00536 -0.00886 3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001741 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.149428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3411 1.4502 1.3712 1.3603 1.2046 1.2135 1.4837 1.4811 1.3774 1.4256 1.3922 1.3776 1.3061 1.3839 1.5311 1.5431 1.0896 1.5322 1.0946 1.0922 1.4928 1.0881 1.0893 1.0925 1.091 1.0948 1.3618 1.5177 1.0925 1.0917 1.5401 1.0952 1.0941 1.433 1.0778 1.5041 1.0963 1.096 1.3653 1.0762 1.0778 1.3603 1.0785 1.0766 1.0788 1.3309 1.0897 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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109.8908 106.669 105.323 121.8443 132.754 111.8974 121.0078 127.087 106.2284 127.5069 126.2641 110.3046 116.0643 133.6306 110.7455 121.4216 127.8268 125.3624 115.5272 119.1074 121.7064 121.5006 116.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.6402 -174.8192 169.8779 49.2204 -68.4115 -177.6872 0.3377 -0.3104 179.4641 -52.4629 74.2361 -171.8357 159.6154 -73.6857 40.2425 -63.6481 174.3145 58.2281 86.3063 -35.7311 -151.8175 141.2748 -41.1181 -7.4007 170.2064 140.6062 -37.1285 -35.7231 146.5422 -177.2897 -0.13 -0.4666 176.6932 178.0755 -2.8743 1.0234 -179.9263 -1.1161 179.9043 0.8021 -178.3629 -161.9081 -40.9192 76.0886 72.3732 -166.6379 -49.63 -43.3059 77.683 -165.3092 54.1841 -127.2913 -178.8568 -0.3321 -61.0979 117.4267 178.7837 -61.6457 59.2007 59.0395 178.6101 -60.5435 -59.1835 60.3871 -178.7665 105.6396 -71.7915 -134.1496 48.4192 -15.7501 166.8188 -0.2349 -179.4113 177.3252 -1.8512 -178.1584 59.6412 -56.7147 -59.7771 178.0226 61.6667 62.41 -59.7903 -176.1462 -65.4485 173.702 57.7243 56.2589 -64.5906 179.4317 173.7866 52.937 -63.0407 0.0434 179.7698 179.1805 -1.0932 119.7175 -59.6487 -120.0129 60.6209 -3.411 177.2228 -0.1899 178.908 -176.9035 2.1943 0.1656 -179.5545 -179.5652 0.7147 -179.8529 0.3082 -0.5075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592426363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.910439 0.000000 2.237888 3.108572 0.000000 3.354455 4.571991 4.989816 0.000000 2.748515 3.383044 3.466302 2.282927 0.000000 3.156201 5.559288 4.797169 2.266103 2.345086 0.000000 4.456881 7.607592 6.268759 4.081849 4.506667 2.204507 0.000000 2.338468 3.507332 2.434540 3.517084 1.466450 2.865334 4.668027 0.000000 3.695031 3.584665 2.859138 4.764346 2.491521 4.157798 5.911838 1.524460 0.000000 3.558166 2.426738 3.828961 2.707954 1.462484 3.660519 5.856495 2.495838 2.973708 0.000000 1.326425 3.210836 1.197984 3.907912 2.460572 3.605500 5.153366 1.533085 2.549196 3.137145 0.000000 2.796833 4.358801 4.279846 1.204173 1.367948 1.411653 3.548929 2.463474 3.745399 2.390250 3.128664 0.000000 4.348628 4.775510 3.194888 6.013307 3.816935 4.981509 6.326731 2.535229 1.523094 4.476628 3.187261 4.906368 0.000000 3.336214 1.351793 3.377432 3.262471 2.492622 4.524949 6.608067 3.097085 3.633478 1.490203 2.992034 3.214026 5.000275 0.000000 1.429980 4.406917 2.708436 4.268471 4.068883 4.380760 5.362896 3.693275 4.912327 4.622431 2.369049 4.007169 5.437767 3.991673 0.000000 2.369889 5.429158 4.174477 4.115063 4.686268 4.419901 5.041593 4.661966 6.053373 5.279039 3.616916 4.172068 6.679054 4.730212 1.513755 0.000000 3.403281 2.214138 3.881296 3.292164 3.356142 4.907456 6.804622 3.998454 4.805528 2.612468 3.513117 3.614388 6.078089 1.356578 3.627935 4.070505 0.000000 3.747495 6.367765 5.167849 5.477929 6.143527 5.929083 6.357423 6.075568 7.388892 6.588102 4.870474 5.660925 7.937335 5.817052 2.521664 1.529700 4.940934 0.000000 4.059591 6.287464 5.308948 3.496229 2.958298 1.379385 2.244181 3.137916 4.075946 4.331737 4.200175 2.518643 4.635152 5.407176 5.369749 5.579114 6.017762 7.083758 0.000000 3.524853 6.537317 5.497677 2.861475 3.575088 1.364964 1.294912 3.959428 5.347075 4.822280 4.334977 2.456026 6.010731 5.464625 4.439980 4.081367 5.565471 5.475609 2.199275 0.000000 4.027952 2.212809 3.932070 4.681732 4.484335 6.127161 7.946637 4.793570 5.393416 3.704925 3.987471 4.907342 6.501579 2.225746 3.867889 4.501530 1.425111 5.030832 7.191756 6.738599 0.000000 4.267495 1.341782 3.465123 5.248427 4.439300 6.404534 8.329912 4.500987 4.727622 3.569497 3.791883 5.209736 5.756395 2.176152 4.321238 5.292299 2.218348 5.932856 7.274082 7.203891 1.353587 0.000000 4.726265 7.478217 6.167725 4.365405 4.209584 2.174460 1.368961 4.254192 5.239673 5.608725 5.080647 3.559819 5.556520 6.578510 5.866428 5.862541 7.040577 7.277396 1.358464 2.122912 8.193633 8.372429 0.000000 4.355607 7.246829 5.482229 6.634892 7.006069 6.677754 6.813772 6.655638 7.886236 7.595691 5.358944 6.618374 8.163743 6.861895 3.076130 2.522330 6.135933 1.496186 7.663694 6.150875 6.093682 6.803970 7.708105 0.000000 5.097096 7.566310 5.735648 7.658811 7.797581 7.730201 7.975100 7.305826 8.379422 8.281780 5.882857 7.590044 8.541167 7.403861 3.732356 3.588394 6.692397 2.508347 8.665218 7.321683 6.375880 6.964189 8.774639 1.326131 0.000000 2.572881 4.589281 3.050631 3.783585 2.076856 2.427036 3.870149 1.092631 2.122417 3.392690 2.107876 2.613092 2.612839 4.102928 3.949185 4.769857 4.882183 6.221671 2.384539 3.407510 5.730305 5.529332 3.345841 6.666526 7.396795 0.000000 4.452973 4.105203 3.912725 4.800408 2.578900 4.172564 5.968802 2.127594 1.093443 2.989280 3.458102 3.792746 2.145268 4.005665 5.762711 6.766744 5.258881 8.170379 3.892914 5.470013 6.003044 5.369694 5.135369 8.755560 9.332229 2.540063 0.000000 3.972777 2.795883 2.714093 5.082067 2.892335 4.911745 6.793174 2.168119 1.090613 2.851905 2.735333 4.234047 2.147972 3.190458 5.009782 6.241822 4.418265 7.470010 5.020905 6.094832 4.797041 3.936906 6.222058 8.020149 8.399734 3.032008 1.756914 0.000000 4.277514 3.214560 4.859398 2.414892 2.069526 3.798553 5.965844 3.391783 3.925424 1.088020 4.087795 2.482663 5.432598 2.121304 5.293837 5.697135 2.899590 6.989877 4.529058 4.900262 4.146840 4.230707 5.774655 8.123255 8.900067 4.134557 3.734690 3.868443 0.000000 4.291413 2.499507 4.065254 3.711312 2.077371 4.346793 6.526142 2.728979 2.601257 1.090257 3.571945 3.243663 4.107087 2.118977 5.394524 6.214000 3.423660 7.514062 4.737275 5.613093 4.277350 3.809350 6.075728 8.437189 9.038937 3.651465 2.417549 2.318350 1.745724 0.000000 5.376598 5.220599 4.013055 6.874840 4.615840 5.922845 7.295431 3.475897 2.158442 5.070849 4.157619 5.791265 1.089422 5.614906 6.430625 7.712811 6.782930 8.944217 5.482451 7.011803 7.125636 6.229306 6.427061 9.163008 9.469590 3.630331 2.467170 2.478929 5.998465 4.491433 0.000000 4.097316 4.758601 2.616294 6.331873 4.252147 5.368958 6.602954 2.835699 2.176147 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1.076244 3.242808 7.329768 7.270354 2.239932 8.456352 9.372753 2.333921 3.220546 4.573332 4.412147 4.370639 4.912189 4.866756 3.623407 6.481128 6.288250 5.945975 6.111279 6.144127 8.261925 8.327968 0.000000 3.466805 6.550039 5.659979 2.740217 3.974416 2.142271 2.136714 4.476264 5.969356 5.026017 4.536093 2.740333 6.733154 5.390773 4.111011 3.423871 5.178092 4.726518 3.243131 1.077833 6.321764 7.017124 3.198001 5.582877 6.813781 4.114096 6.204782 6.547980 5.019104 5.959230 7.773475 6.814386 6.487549 4.901637 4.755013 2.836744 3.051110 4.528502 4.702498 5.438590 4.217999 0.000000 4.615502 3.271819 4.599278 5.379997 5.448457 6.860470 8.492768 5.719746 6.390520 4.748640 4.743953 5.713424 7.404242 3.286701 4.108377 4.536919 2.258074 4.701260 8.015361 7.275477 1.078534 2.179252 8.900265 5.758646 5.912188 6.579369 7.054209 5.782269 5.123881 5.355981 8.041271 7.050888 8.136731 3.111831 4.866599 5.595045 4.171263 2.761422 5.284170 3.861550 8.233990 6.774969 0.000000 5.066422 2.072797 3.816387 6.320772 5.344740 7.354667 9.231526 5.210026 5.198493 4.486507 4.434685 6.211023 6.032867 3.193940 4.989829 6.064514 3.303480 6.546743 8.164616 8.144989 2.242869 1.076626 9.245938 7.262326 7.209543 6.227028 5.890993 4.270396 5.207845 4.528447 6.355563 5.687845 6.997338 4.027827 5.452473 6.977497 5.926438 4.339452 7.381688 5.867316 8.057576 7.988122 2.742611 0.000000 5.606409 8.443420 6.944227 5.459710 5.170642 3.248399 2.153039 5.067642 5.915337 6.597060 5.909187 4.623384 6.029001 7.584271 6.742371 6.772635 8.060664 8.164803 2.198736 3.165881 9.188820 9.347998 1.078817 8.508997 9.552990 4.074898 5.781178 6.944115 6.771478 6.988268 6.853898 6.460580 5.183712 7.636836 6.915448 6.004859 6.788697 7.799368 8.401616 8.943162 2.758384 4.184852 9.925455 10.154116 0.000000 4.627671 7.931056 5.917876 6.938411 7.302332 6.636508 6.373084 6.892285 8.156221 8.055983 5.692310 6.828043 8.316151 7.458491 3.530119 2.866201 6.770851 2.205036 7.489091 5.932273 6.855083 7.575658 7.319935 1.089684 2.090356 6.731974 9.002420 8.381464 8.558715 8.887887 9.332008 7.655907 8.332008 4.177345 3.150063 2.657181 3.835819 6.505037 2.545185 3.091846 8.301296 5.357059 6.680478 8.096484 8.012751 0.000000 5.856951 8.413164 6.328120 8.648475 8.632903 8.481899 8.509325 7.998227 8.988959 9.178690 6.563752 8.474841 8.964501 8.315599 4.539603 4.489090 7.632007 3.506761 9.282762 8.020906 7.255784 7.781608 9.275365 2.112687 1.084198 8.011835 9.980061 9.002920 9.838838 9.871022 9.842697 8.091224 9.167277 4.753209 3.864790 4.696185 5.469709 7.636824 4.118346 3.729731 9.941577 7.522679 6.903195 7.996374 9.942569 2.430968 0.000000 5.332862 7.194526 5.689865 7.880616 7.944619 8.171579 8.626978 7.488457 8.454362 8.217783 5.990286 7.860546 8.681660 7.151606 3.892222 3.911994 6.323168 2.785195 9.144327 7.882127 5.757329 6.375849 9.373204 2.112365 1.086294 7.739613 9.433953 8.285589 8.835587 8.923777 9.527250 7.857833 9.064499 3.711862 3.552536 4.531918 4.682956 6.381714 3.526189 2.459112 9.732389 7.292388 5.255783 6.573432 10.182709 3.070141 1.848596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362179 0.2014958 0.1476879 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= 710 710 710 710 710 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 2356.3271351229 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 -0.0586214094 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1629570552 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 -0.0594525259 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.5767714779 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 -0.0588957376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1885777336 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 -0.0596136479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.8019622068 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 -0.0589233709 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2177988615 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 -0.0590601923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.3371120846 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 -0.0590819413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.1474181213 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 -0.0590859560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.5996204501 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 -0.0591350820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.3367987338 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 -0.0591143013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.4183737127 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 -0.0591245559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0757302472 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 -0.0591992715 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0668911800 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 -0.0592021308 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0568341344 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 -0.0592013561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.10D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54554877408 -1164.71872874743 -0.173179973347 -1165.11967101181 -0.400942264382 -1165.22642383779 -0.106752825978 -1165.25493975442 -0.028515916638 -1165.25581470005 -0.000874945629 -1165.25597184160 -0.000157141551 -1165.25598759968 -0.000015758073 -1165.25598873413 -0.000001134451 -1165.25598894067 -0.000000206542 -1165.25598896075 -0.000000020082 -1165.25598896243 -0.000000001682 -1165.25598896264 -0.000000000208 -1165.25598896279 -0.000000000146 -1165.25598896263 0.000000000160 -1165.25598896266 -0.000000000034 -1165.25598896 16 1.161159712221e+03 -7.466593304100e+03 2.765426845501e+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. 7.15158141e-02 -1.06636491e+00 3.40951510e-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 0.008025873 0.002258742 -0.008188389 -0.005322595 0.012052723 0.012403722 -0.008023342 -0.005431145 0.009174477 -0.003703824 -0.006411827 -0.014762179 0.000735599 0.004253712 -0.000123582 -0.003419805 -0.000085164 0.000310484 0.015130219 -0.002749175 -0.000261687 0.002982832 0.003287894 0.006063989 -0.003160415 0.002868456 0.000598484 -0.008473641 0.003597659 -0.003343893 0.000370516 0.006113512 0.002211707 -0.000413442 0.002928944 0.003448608 0.000621655 0.000338788 0.003892484 0.007192313 0.006668125 -0.008147328 -0.000148350 -0.010276016 0.000860908 0.001485523 0.002183174 -0.002935275 0.004168205 -0.003448934 -0.006763736 -0.000606334 -0.002341243 -0.002416019 -0.003219777 0.009726241 0.005517310 -0.001190672 -0.013731560 -0.008734289 0.000772627 -0.006881347 -0.003769915 -0.009676728 -0.011397607 0.005648026 0.005996653 0.009530836 0.006712737 0.002112558 -0.000042699 -0.000378400 -0.001165650 -0.002711477 0.003077474 -0.000991590 -0.001920076 -0.000963757 0.000237461 0.000889304 -0.001134428 -0.000354121 -0.002001592 -0.000842588 0.001783331 -0.000962981 -0.000879759 -0.000638543 -0.001342837 0.000931134 -0.001431852 0.001422178 0.001234728 -0.000014485 -0.002652458 -0.000251235 0.002212396 0.000832777 -0.000229105 -0.001052862 0.001951354 0.000508714 -0.000218422 0.001489259 0.000738094 0.000456950 0.001157746 0.000753914 -0.000812382 0.001213959 -0.000053852 0.001048987 0.000882337 0.000116717 0.001104659 -0.000294794 -0.001471975 -0.001582630 -0.000430305 0.000182299 -0.000603615 -0.000690414 -0.000266415 -0.001424679 0.000254350 -0.000021422 -0.000111791 -0.000870106 -0.000070582 0.000169350 0.000669523 0.000344514 0.000385411 0.000547345 0.000234521 0.001627247 0.000770667 -0.000009765 0.001089952 -0.000811920 0.001570546 -0.001948773 -0.000403929 -0.000516015 0.015130219 0.004403676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25938965585 -1165.25939048643 -0.000000830578 -1165.25939048542 0.000000001014 -1165.25939049707 -0.000000011653 -1165.25939049802 -0.000000000949 -1165.25939049825 -0.000000000233 -1165.25939049832 -0.000000000071 -1165.25939049829 0.000000000035 -1165.25939050 8 1.160500807330e+03 -7.440697351799e+03 2.752939521192e+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) PT73769.600S Sat Jan 22 05:12:29 2022 9.52063018e-02 -1.04345853e+00 3.93915877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2593905 4.119E-9 6.035E-6 -7.3690569,12.5155565,-5.1464996,-2.3017587,4.4509937,6.3545645 C01 [X(C18H23N3O4)] -0.9799979 -0.0267484 0.5403039 0.000017394 -0.000018170 -0.000003914 0.000008456 0.000008200 -0.000002936 0.000012585 0.000011527 -0.000012704 -0.000003547 0.000006451 0.000014587 -0.000000063 0.000017847 -0.000004700 -0.000006457 -0.000004128 0.000002777 -0.000005102 -0.000003345 -0.000005977 0.000003049 -0.000015789 0.000010931 0.000001099 0.000002904 -0.000003161 -0.000002494 -0.000007394 -0.000005638 -0.000021975 0.000005207 0.000022541 0.000006272 -0.000011421 -0.000015889 0.000000420 -0.000001282 0.000000426 -0.000014338 0.000000884 0.000008312 -0.000006101 0.000012675 -0.000002029 -0.000002181 -0.000001216 -0.000004360 0.000001716 0.000000165 -0.000005821 -0.000000012 0.000004381 0.000000508 0.000008542 0.000004713 0.000004466 0.000004777 0.000007565 0.000004951 0.000003062 0.000005961 0.000004008 -0.000004606 -0.000013361 -0.000006046 -0.000007193 -0.000001596 -0.000000761 -0.000000151 -0.000000793 0.000000939 -0.000000574 -0.000002321 -0.000001096 -0.000001494 -0.000001968 0.000001434 0.000000631 -0.000000488 0.000003118 0.000001984 -0.000000951 0.000002114 0.000004779 -0.000000982 -0.000001620 0.000003838 0.000001536 -0.000000861 0.000000551 -0.000001231 0.000000838 0.000000243 -0.000002884 0.000000815 -0.000000785 -0.000001980 -0.000000488 0.000001627 -0.000000095 -0.000001021 0.000003218 -0.000003062 -0.000000080 -0.000000737 0.000000668 -0.000000622 0.000000640 -0.000000249 -0.000000139 0.000000338 0.000003868 0.000000610 -0.000001763 0.000000623 -0.000000909 -0.000000569 0.000000529 -0.000000616 -0.000002172 -0.000001288 0.000001259 0.000000589 -0.000001360 -0.000000307 -0.000002371 -0.000000174 0.000000933 -0.000000205 0.000002759 0.000001080 0.000001260 -0.000001597 0.000000269 -0.000001324 0.000000718 -0.000001270 -0.000000542 -0.000000628 -0.000002346 -0.000000315 0.000000572 -0.000001605 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF133 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 CONF133 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/CONF133/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 1.3411 1.4502 1.3712 1.3603 1.2046 1.2135 1.4837 1.4811 1.3774 1.4256 1.3922 1.3776 1.3061 1.3839 1.5311 1.5431 1.0896 1.5322 1.0946 1.0922 1.4928 1.0881 1.0893 1.0925 1.091 1.0948 1.3618 1.5177 1.0925 1.0917 1.5401 1.0952 1.0941 1.433 1.0778 1.5041 1.0963 1.096 1.3653 1.0762 1.0778 1.3603 1.0785 1.0766 1.0788 1.3309 1.0897 1.0842 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.2612 107.2618 117.0127 120.9057 114.4827 129.6046 123.8769 106.4401 105.5823 112.8094 110.5118 107.1818 112.3407 108.5081 105.0352 112.2639 107.6681 109.6136 109.8173 109.5617 107.8008 114.7791 106.6341 108.1028 109.9683 108.9959 108.1509 124.7476 109.6069 125.6278 124.7487 119.7789 115.4296 110.4214 110.9312 111.2389 107.8972 107.7481 108.4792 116.6057 109.7274 133.6274 106.82 108.3348 108.9076 111.8568 112.4717 108.3341 112.0912 109.1829 108.592 110.0457 109.7693 107.0168 106.4768 124.9697 128.5475 113.1346 108.0454 109.8107 109.0654 109.8908 106.669 105.323 121.8443 132.754 111.8974 121.0078 127.087 106.2284 127.5069 126.2641 110.3046 116.0643 133.6306 110.7455 121.4216 127.8268 125.3624 115.5272 119.1074 121.7064 121.5006 116.7929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6.6402 -174.8192 169.8779 49.2204 -68.4115 -177.6872 0.3377 -0.3104 179.4641 -52.4629 74.2361 -171.8357 159.6154 -73.6857 40.2425 -63.6481 174.3145 58.2281 86.3063 -35.7311 -151.8175 141.2748 -41.1181 -7.4007 170.2064 140.6062 -37.1285 -35.7231 146.5422 -177.2897 -0.13 -0.4666 176.6932 178.0755 -2.8743 1.0234 -179.9263 -1.1161 179.9043 0.8021 -178.3629 -161.9081 -40.9192 76.0886 72.3732 -166.6379 -49.63 -43.3059 77.683 -165.3092 54.1841 -127.2913 -178.8568 -0.3321 -61.0979 117.4267 178.7837 -61.6457 59.2007 59.0395 178.6101 -60.5435 -59.1835 60.3871 -178.7665 105.6396 -71.7915 -134.1496 48.4192 -15.7501 166.8188 -0.2349 -179.4113 177.3252 -1.8512 -178.1584 59.6412 -56.7147 -59.7771 178.0226 61.6667 62.41 -59.7903 -176.1462 -65.4485 173.702 57.7243 56.2589 -64.5906 179.4317 173.7866 52.937 -63.0407 0.0434 179.7698 179.1805 -1.0932 119.7175 -59.6487 -120.0129 60.6209 -3.411 177.2228 -0.1899 178.908 -176.9035 2.1943 0.1656 -179.5545 -179.5652 0.7147 -179.8529 0.3082 -0.5075 179.6536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00219 0.00231 0.00236 0.00313 0.00360 0.00459 0.00531 0.00591 0.00787 0.00895 0.01093 0.01145 0.01231 0.01324 0.01502 0.01892 0.01909 0.02056 0.02297 0.02489 0.02834 0.03076 0.03110 0.03609 0.03894 0.03933 0.03961 0.04004 0.04292 0.04355 0.04559 0.04597 0.04637 0.04687 0.04784 0.05004 0.05103 0.05299 0.05530 0.05653 0.05745 0.05940 0.06109 0.06332 0.06781 0.06884 0.07225 0.07862 0.08974 0.09082 0.09697 0.09895 0.09990 0.10391 0.10534 0.10606 0.10657 0.11057 0.11274 0.11420 0.12040 0.12260 0.13270 0.13324 0.14171 0.14313 0.15685 0.15943 0.16332 0.16645 0.18314 0.18626 0.19043 0.19756 0.19860 0.20373 0.21119 0.22014 0.22142 0.22475 0.23477 0.23875 0.24209 0.24371 0.24548 0.26356 0.27884 0.28178 0.28749 0.29823 0.30347 0.30943 0.31013 0.32115 0.32316 0.32611 0.32692 0.32774 0.32846 0.33007 0.33110 0.33305 0.33376 0.33679 0.33744 0.33875 0.34098 0.34459 0.34488 0.34765 0.35007 0.35218 0.35530 0.35587 0.35702 0.36270 0.36853 0.37140 0.37288 0.37465 0.37568 0.37742 0.37997 0.39474 0.42927 0.43212 0.43721 0.44364 0.45826 0.46501 0.47360 0.53780 0.54176 0.58055 0.62404 0.82711 0.86570 Angle between quadratic step and forces= 76.56 degrees. 1 2 0.00070084 0.00000033 0.00000012 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 2.53425 2.74046 2.59118 2.57058 2.27638 2.29314 2.80370 2.79885 2.60288 2.69398 2.63092 2.60328 2.46822 2.61514 2.89334 2.91602 2.05913 2.89540 2.06852 2.06388 2.82098 2.05623 2.05849 2.06456 2.06161 2.06884 2.57349 2.86799 2.06458 2.06303 2.91032 2.06971 2.06750 2.70804 2.03672 2.84226 2.07175 2.07105 2.58002 2.03381 2.03681 2.57052 2.03813 2.03453 2.03867 2.51500 2.05920 2.04884 2.05280 2.04659 1.87207 2.04226 2.11020 1.99810 2.26203 2.16206 1.85773 1.84276 1.96890 1.92880 1.87068 1.96072 1.89382 1.83321 1.95938 1.87916 1.91312 1.91667 1.91221 1.88148 2.00327 1.86112 1.88675 1.91931 1.90234 1.88759 2.17726 1.91300 2.19262 2.17728 2.09054 2.01463 1.92722 1.93611 1.94148 1.88316 1.88056 1.89332 2.03515 1.91510 2.33224 1.86436 1.89080 1.90080 1.95227 1.96300 1.89079 1.95636 1.90560 1.89529 1.92066 1.91584 1.86779 1.85837 2.18113 2.24358 1.97457 1.88575 1.91656 1.90355 1.91796 1.86173 1.83823 2.12658 2.31700 1.95298 2.11198 2.21809 1.85404 2.22542 2.20372 1.92518 2.02570 2.33229 1.93287 2.11921 2.23100 2.18799 2.01633 2.07882 2.12418 2.12059 2.03842 0.11589 -3.05117 2.96493 0.85906 -1.19401 -3.10123 0.00589 -0.00542 3.13224 -0.91565 1.29566 -2.99910 2.78581 -1.28606 0.70236 -1.11087 3.04236 1.01627 1.50633 -0.62363 -2.64972 2.46571 -0.71765 -0.12917 2.97066 2.45404 -0.64801 -0.62349 2.55764 -3.09429 -0.00227 -0.00814 3.08388 3.10800 -0.05017 0.01786 -3.14031 -0.01948 3.13992 0.01400 -3.11302 -2.82583 -0.71418 1.32800 1.26315 -2.90838 -0.86621 -0.75583 1.35582 -2.88519 0.94569 -2.22165 -3.12164 -0.00580 -1.06636 2.04948 3.12036 -1.07592 1.03325 1.03043 3.11733 -1.05668 -1.03295 1.05395 -3.12006 1.84376 -1.25300 -2.34135 0.84508 -0.27489 2.91154 -0.00410 -3.13132 3.09491 -0.03231 -3.10945 1.04094 -0.98986 -1.04331 3.10708 1.07629 1.08926 -1.04354 -3.07433 -1.14229 3.03167 1.00748 0.98190 -1.12732 3.13167 3.03315 0.92393 -1.10027 0.00076 3.13757 3.12729 -0.01908 2.08946 -1.04107 -2.09462 1.05803 -0.05953 3.09312 -0.00331 3.12253 -3.08755 0.03830 0.00289 -3.13382 -3.13400 0.01247 -3.13903 0.00538 -0.00886 3.13555 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00004 0.00004 -0.00003 -0.00002 0.00007 0.00003 0.00005 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00008 -0.00008 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00003 0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00008 0.00000 0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00031 0.00031 -0.00117 -0.00119 -0.00123 0.00005 -0.00000 0.00002 -0.00001 0.00005 0.00004 0.00005 0.00035 0.00035 0.00036 0.00039 0.00044 0.00046 0.00010 0.00015 0.00017 -0.00036 -0.00046 -0.00008 -0.00018 0.00029 0.00039 0.00062 0.00072 0.00027 0.00027 -0.00002 -0.00002 -0.00025 -0.00023 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00023 -0.00022 -0.00020 -0.00024 -0.00023 -0.00021 -0.00024 -0.00023 -0.00021 0.00024 0.00024 0.00023 0.00023 0.00023 0.00024 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00016 -0.00010 -0.00022 -0.00016 -0.00019 -0.00013 -0.00001 -0.00000 -0.00007 -0.00006 -0.00028 -0.00025 -0.00024 -0.00023 -0.00020 -0.00019 -0.00026 -0.00023 -0.00022 -0.00010 -0.00009 -0.00008 -0.00013 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 0.00002 -0.00000 0.00001 -0.00002 0.00032 0.00028 0.00032 0.00028 0.00030 0.00026 0.00002 0.00003 0.00002 0.00003 -0.00003 0.00001 -0.00000 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 0.00006 -0.00006 -0.00004 0.00004 -0.00003 -0.00002 0.00007 0.00003 0.00005 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00008 -0.00008 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00003 0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00008 0.00000 0.00005 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00031 0.00031 -0.00117 -0.00119 -0.00123 0.00005 -0.00000 0.00002 -0.00001 0.00005 0.00004 0.00005 0.00035 0.00035 0.00036 0.00039 0.00044 0.00046 0.00010 0.00015 0.00017 -0.00036 -0.00046 -0.00008 -0.00018 0.00029 0.00039 0.00062 0.00072 0.00027 0.00027 -0.00002 -0.00002 -0.00025 -0.00023 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00023 -0.00022 -0.00020 -0.00024 -0.00023 -0.00021 -0.00024 -0.00023 -0.00021 0.00024 0.00024 0.00023 0.00023 0.00023 0.00024 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00016 -0.00010 -0.00022 -0.00016 -0.00019 -0.00013 -0.00001 -0.00000 -0.00007 -0.00006 -0.00028 -0.00025 -0.00024 -0.00023 -0.00020 -0.00019 -0.00026 -0.00023 -0.00022 -0.00010 -0.00009 -0.00008 -0.00013 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 0.00002 -0.00000 0.00001 -0.00002 0.00032 0.00028 0.00032 0.00028 0.00030 0.00026 0.00002 0.00003 0.00002 0.00003 -0.00003 0.00001 -0.00000 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 2.53431 2.74040 2.59113 2.57062 2.27635 2.29312 2.80377 2.79888 2.60293 2.69392 2.63095 2.60329 2.46819 2.61515 2.89333 2.91598 2.05912 2.89541 2.06851 2.06388 2.82097 2.05623 2.05849 2.06456 2.06161 2.06883 2.57350 2.86800 2.06458 2.06304 2.91030 2.06971 2.06749 2.70804 2.03672 2.84226 2.07175 2.07105 2.58000 2.03381 2.03681 2.57051 2.03814 2.03453 2.03867 2.51500 2.05920 2.04883 2.05280 2.04663 1.87206 2.04227 2.11012 1.99802 2.26204 2.16204 1.85772 1.84275 1.96887 1.92882 1.87067 1.96071 1.89383 1.83321 1.95936 1.87919 1.91311 1.91668 1.91220 1.88149 2.00331 1.86107 1.88673 1.91928 1.90239 1.88761 2.17726 1.91297 2.19265 2.17726 2.09056 2.01462 1.92722 1.93612 1.94148 1.88316 1.88056 1.89332 2.03521 1.91512 2.33216 1.86436 1.89085 1.90080 1.95226 1.96295 1.89080 1.95634 1.90559 1.89530 1.92066 1.91587 1.86778 1.85836 2.18110 2.24362 1.97458 1.88575 1.91657 1.90354 1.91796 1.86171 1.83823 2.12657 2.31702 1.95299 2.11198 2.21808 1.85404 2.22544 2.20369 1.92517 2.02568 2.33233 1.93288 2.11919 2.23101 2.18799 2.01632 2.07882 2.12417 2.12058 2.03843 0.11620 -3.05086 2.96376 0.85787 -1.19524 -3.10118 0.00589 -0.00540 3.13223 -0.91560 1.29571 -2.99905 2.78617 -1.28571 0.70272 -1.11048 3.04280 1.01673 1.50643 -0.62348 -2.64955 2.46536 -0.71810 -0.12925 2.97048 2.45433 -0.64763 -0.62287 2.55836 -3.09402 -0.00200 -0.00816 3.08386 3.10775 -0.05040 0.01787 -3.14028 -0.01948 3.13990 0.01398 -3.11304 -2.82606 -0.71440 1.32780 1.26291 -2.90861 -0.86641 -0.75607 1.35559 -2.88540 0.94593 -2.22141 -3.12141 -0.00557 -1.06613 2.04972 3.12030 -1.07598 1.03318 1.03035 3.11725 -1.05677 -1.03305 1.05386 -3.12016 1.84360 -1.25310 -2.34157 0.84492 -0.27508 2.91141 -0.00411 -3.13132 3.09484 -0.03237 -3.10973 1.04068 -0.99010 -1.04354 3.10688 1.07610 1.08900 -1.04377 -3.07455 -1.14239 3.03158 1.00740 0.98177 -1.12744 3.13156 3.03302 0.92380 -1.10038 0.00078 3.13757 3.12730 -0.01910 2.08978 -1.04079 -2.09430 1.05832 -0.05923 3.09338 -0.00329 3.12256 -3.08753 0.03833 0.00286 -3.13381 -3.13400 0.01251 -3.13908 0.00532 -0.00887 3.13553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003380 0.000701 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.138122e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0568341344 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 -0.0592013561 0.000000 3.975247 0.000000 2.256334 3.132163 0.000000 3.418002 4.592742 5.028547 0.000000 2.790598 3.411781 3.490235 2.296751 0.000000 3.156873 5.598607 4.823797 2.285428 2.369775 0.000000 4.415095 7.645210 6.281700 4.113589 4.547442 2.223923 0.000000 2.359753 3.543053 2.449044 3.551076 1.483654 2.894802 4.705530 0.000000 3.716180 3.606324 2.860380 4.798215 2.511318 4.208681 5.982788 1.531090 0.000000 3.614261 2.437628 3.852334 2.709808 1.481085 3.697564 5.907680 2.528028 3.004275 0.000000 1.341067 3.252983 1.204609 3.952121 2.487327 3.623358 5.155288 1.543094 2.553723 3.172973 0.000000 2.838498 4.387038 4.311192 1.213477 1.377384 1.425590 3.578939 2.489513 3.777567 2.404506 3.160490 0.000000 4.351110 4.795611 3.182484 6.058986 3.845309 5.041687 6.408524 2.543506 1.532182 4.514521 3.178364 4.948884 0.000000 3.380448 1.371191 3.388742 3.259443 2.505073 4.538539 6.618712 3.118570 3.653924 1.492800 3.016479 3.218508 5.021012 0.000000 1.450188 4.459198 2.711651 4.354976 4.123391 4.406799 5.333201 3.724710 4.933635 4.680238 2.383931 4.069720 5.434844 4.031628 0.000000 2.383301 5.475125 4.180937 4.213181 4.745709 4.448542 5.001918 4.700143 6.085451 5.338303 3.634488 4.241215 6.691483 4.763561 1.517676 0.000000 3.400030 2.235033 3.851385 3.286483 3.357594 4.887453 6.761405 3.992868 4.805921 2.624570 3.495763 3.603579 6.068611 1.361833 3.618833 4.055508 0.000000 3.775696 6.396452 5.179984 5.568224 6.202594 5.968649 6.335161 6.120809 7.423579 6.636199 4.897123 5.729886 7.955723 5.835563 2.536382 1.540076 4.909854 0.000000 4.040042 6.351164 5.328603 3.536652 3.001135 1.392225 2.262213 3.164942 4.140379 4.403481 4.206511 2.549723 4.700447 5.449914 5.372153 5.584889 6.023388 7.103666 0.000000 3.505683 6.562791 5.518514 2.877497 3.603509 1.377598 1.306124 3.995657 5.406240 4.852528 4.347467 2.473757 6.083290 5.460783 4.440573 4.075901 5.513976 5.485370 2.218482 0.000000 4.025391 2.232688 3.893923 4.689320 4.494935 6.115869 7.902579 4.792190 5.391967 3.721932 3.969968 4.909114 6.483680 2.239466 3.843142 4.469293 1.433035 4.973278 7.200473 6.692690 0.000000 4.306699 1.360293 3.461463 5.271163 4.468990 6.429300 8.335875 4.527051 4.744889 3.592209 3.811186 5.235062 5.761896 2.199437 4.337879 5.300951 2.234600 5.917048 7.320158 7.203966 1.360263 0.000000 4.683595 7.533196 6.177347 4.407341 4.254006 2.192466 1.383870 4.283580 5.309823 5.677649 5.076729 3.593715 5.631344 6.610511 5.839363 5.834187 7.025161 7.265748 1.365287 2.142926 8.177174 8.400807 0.000000 4.400844 7.283227 5.508769 6.753212 7.090377 6.755654 6.835889 6.724756 7.940221 7.663491 5.403875 6.718462 8.199669 6.893347 3.094158 2.540510 6.110783 1.504059 7.714250 6.209855 6.031698 6.785477 7.730137 0.000000 5.140042 7.580086 5.752852 7.762653 7.868431 7.803710 8.003976 7.364279 8.417696 8.330641 5.919979 7.678724 8.562557 7.417277 3.746500 3.605342 6.651504 2.520004 8.713845 7.381482 6.292815 6.920173 8.799935 1.330881 0.000000 2.568553 4.620671 3.066499 3.810380 2.084152 2.449694 3.909743 1.089643 2.142603 3.418458 2.107327 2.630091 2.642940 4.114525 3.965909 4.794647 4.860741 6.261423 2.393723 3.447248 5.714281 5.547580 3.367319 6.738584 7.463361 0.000000 4.481547 4.119886 3.915915 4.835747 2.597822 4.238249 6.068353 2.135352 1.094613 3.018184 3.467470 3.828744 2.164009 4.025670 5.794848 6.813170 5.269613 8.217677 3.985732 5.548432 6.011346 5.388634 5.239201 8.823535 9.381637 2.564425 0.000000 3.969883 2.791522 2.684130 5.087539 2.892635 4.939424 6.836063 2.158629 1.092160 2.860676 2.713823 4.241753 2.158927 3.186734 4.998162 6.237594 4.395116 7.462197 5.074194 6.121826 4.771541 3.929384 6.275744 8.027376 8.388973 3.035848 1.766899 0.000000 4.320481 3.230860 4.877815 2.387219 2.073706 3.817071 6.002193 3.414665 3.957494 1.088109 4.114449 2.474284 5.473128 2.126464 5.344483 5.749429 2.922659 7.030079 4.592665 4.909769 4.175836 4.261476 5.835639 8.183137 8.941792 4.148642 3.770930 3.885909 0.000000 4.336262 2.488374 4.074584 3.716732 2.093519 4.396821 6.598360 2.755919 2.630794 1.089307 3.595878 3.262718 4.145742 2.115100 5.436354 6.260915 3.431764 7.548807 4.829742 5.659222 4.285498 3.817245 6.168490 8.490082 9.069480 3.680737 2.449590 2.332677 1.763251 0.000000 5.378556 5.225343 3.984027 6.926826 4.651618 6.000650 7.402503 3.489166 2.170099 5.111668 4.144514 5.843395 1.092520 5.632543 6.418220 7.719390 6.773187 8.950034 5.578018 7.101425 7.099993 6.218983 6.535090 9.181082 9.465875 3.669759 2.498558 2.494381 6.049492 4.535041 0.000000 4.055755 4.763430 2.574946 6.343095 4.252357 5.386050 6.629769 2.816857 2.175333 4.900797 2.881894 5.284585 1.090956 5.107853 4.911786 6.270267 5.996945 7.405870 5.209702 6.274141 6.225068 5.510265 6.024512 7.508810 7.750974 2.948836 3.074851 2.508815 5.929662 4.664836 1.765318 0.000000 4.562079 5.656092 3.847097 6.149873 4.064575 4.753239 5.832699 2.804053 2.182070 5.003963 3.605621 4.964867 1.094780 5.679633 5.724925 6.847345 6.674550 8.170961 4.155277 5.716828 7.229725 6.640755 4.931366 8.357021 8.818326 2.460856 2.521433 3.076467 5.864512 4.734203 1.766733 1.773656 0.000000 2.072067 3.797566 2.590179 4.611603 4.310643 5.070355 6.261064 3.998410 5.022076 4.520378 2.584721 4.450086 5.636357 3.562474 1.092531 2.175213 3.019154 2.806398 6.081092 5.268072 2.915216 3.425969 6.703639 3.491277 3.877703 4.494603 5.908730 4.846995 5.211160 5.228299 6.521842 5.087572 6.113870 0.000000 2.078680 5.123737 2.770872 5.310793 4.834425 5.008875 5.668816 4.135756 5.202552 5.498278 2.725726 4.878263 5.396383 4.893635 1.091708 2.182145 4.600035 2.835763 5.783214 4.979724 4.653684 4.970482 6.123072 2.821335 3.267694 4.232554 6.150267 5.312405 6.253233 6.141402 6.364125 4.707721 5.638632 1.770822 0.000000 2.612009 6.210440 4.615600 4.329106 4.901354 4.085383 4.189289 4.798203 6.247436 5.747780 3.924629 4.235779 6.735124 5.426326 2.143655 1.095242 4.877056 2.174334 5.111234 3.450580 5.445107 6.200039 5.129806 2.770003 3.982574 4.642999 6.919134 6.579154 6.127743 6.660419 7.806705 6.361005 6.714417 3.068026 2.510749 0.000000 2.578503 5.154666 4.487819 3.408241 4.351429 4.124460 4.931189 4.645911 6.064814 4.793108 3.799972 3.700325 6.896108 4.245900 2.135213 1.094075 3.418466 2.169943 5.408674 3.823875 4.061881 5.040575 5.775715 3.472710 4.519012 4.846600 6.670417 6.180090 5.034051 5.800775 7.903445 6.617584 7.083324 2.504601 3.065317 1.760088 0.000000 3.501111 3.269722 4.514668 2.717215 3.521858 4.575295 6.305637 4.365513 5.400738 3.016168 3.944906 3.343395 6.675861 2.167646 3.683654 3.706419 1.077786 4.567652 5.841224 5.012534 2.267195 3.285159 6.731714 5.910572 6.618850 5.073671 5.787056 5.162446 3.019159 3.992498 7.462614 6.642227 7.148035 3.287827 4.754446 4.464731 2.848206 0.000000 4.527718 7.146340 6.148285 5.745960 6.740816 6.257088 6.428076 6.832894 8.212004 7.176045 5.742019 6.073884 8.818398 6.444322 3.461637 2.149371 5.427539 1.096321 7.445475 5.597629 5.615822 6.687018 7.502162 2.131045 3.210342 6.920808 8.929266 8.294941 7.426073 8.156634 9.836267 8.337530 8.973299 3.766509 3.843644 2.512029 2.431932 4.890205 0.000000 4.076444 5.983661 5.144780 5.793664 6.361687 6.499966 7.151401 6.325110 7.520387 6.557631 5.026582 6.033663 8.131741 5.550400 2.766562 2.171871 4.505298 1.095954 7.683400 6.192000 4.310165 5.306685 8.001817 2.141253 2.648493 6.641588 8.337916 7.399201 6.960652 7.436747 9.063353 7.557540 8.484521 2.589355 3.161771 3.077899 2.523127 4.268312 1.758501 0.000000 4.471500 6.167284 5.347211 3.939105 2.888636 2.162803 3.321085 2.995038 3.598474 4.179589 4.317558 2.874762 4.168872 5.389570 5.888955 6.304892 6.181135 7.840192 1.076244 3.242808 7.329768 7.270354 2.239932 8.456352 9.372753 2.333921 3.220546 4.573332 4.412147 4.370639 4.912189 4.866756 3.623407 6.481128 6.288250 5.945975 6.111279 6.144127 8.261925 8.327968 0.000000 3.466805 6.550039 5.659979 2.740217 3.974416 2.142271 2.136714 4.476264 5.969356 5.026017 4.536093 2.740333 6.733154 5.390773 4.111011 3.423871 5.178092 4.726518 3.243131 1.077833 6.321764 7.017124 3.198001 5.582877 6.813781 4.114096 6.204782 6.547980 5.019104 5.959230 7.773475 6.814386 6.487549 4.901637 4.755013 2.836744 3.051110 4.528502 4.702498 5.438590 4.217999 0.000000 4.615502 3.271819 4.599278 5.379997 5.448457 6.860470 8.492768 5.719746 6.390520 4.748640 4.743953 5.713424 7.404242 3.286701 4.108377 4.536919 2.258074 4.701260 8.015361 7.275477 1.078534 2.179252 8.900265 5.758646 5.912188 6.579369 7.054209 5.782269 5.123881 5.355981 8.041271 7.050888 8.136731 3.111831 4.866599 5.595045 4.171263 2.761422 5.284170 3.861550 8.233990 6.774969 0.000000 5.066422 2.072797 3.816387 6.320772 5.344740 7.354667 9.231526 5.210026 5.198493 4.486507 4.434685 6.211023 6.032867 3.193940 4.989829 6.064514 3.303480 6.546743 8.164616 8.144989 2.242869 1.076626 9.245938 7.262326 7.209543 6.227028 5.890993 4.270396 5.207845 4.528447 6.355563 5.687845 6.997338 4.027827 5.452473 6.977497 5.926438 4.339452 7.381688 5.867316 8.057576 7.988122 2.742611 0.000000 5.606409 8.443420 6.944227 5.459710 5.170642 3.248399 2.153039 5.067642 5.915337 6.597060 5.909187 4.623384 6.029001 7.584271 6.742371 6.772635 8.060664 8.164803 2.198736 3.165881 9.188820 9.347998 1.078817 8.508997 9.552990 4.074898 5.781178 6.944115 6.771478 6.988268 6.853898 6.460580 5.183712 7.636836 6.915448 6.004859 6.788697 7.799368 8.401616 8.943162 2.758384 4.184852 9.925455 10.154116 0.000000 4.627671 7.931056 5.917876 6.938411 7.302332 6.636508 6.373084 6.892285 8.156221 8.055983 5.692310 6.828043 8.316151 7.458491 3.530119 2.866201 6.770851 2.205036 7.489091 5.932273 6.855083 7.575658 7.319935 1.089684 2.090356 6.731974 9.002420 8.381464 8.558715 8.887887 9.332008 7.655907 8.332008 4.177345 3.150063 2.657181 3.835819 6.505037 2.545185 3.091846 8.301296 5.357059 6.680478 8.096484 8.012751 0.000000 5.856951 8.413164 6.328120 8.648475 8.632903 8.481899 8.509325 7.998227 8.988959 9.178690 6.563752 8.474841 8.964501 8.315599 4.539603 4.489090 7.632007 3.506761 9.282762 8.020906 7.255784 7.781608 9.275365 2.112687 1.084198 8.011835 9.980061 9.002920 9.838838 9.871022 9.842697 8.091224 9.167277 4.753209 3.864790 4.696185 5.469709 7.636824 4.118346 3.729731 9.941577 7.522679 6.903195 7.996374 9.942569 2.430968 0.000000 5.332862 7.194526 5.689865 7.880616 7.944619 8.171579 8.626978 7.488457 8.454362 8.217783 5.990286 7.860546 8.681660 7.151606 3.892222 3.911994 6.323168 2.785195 9.144327 7.882127 5.757329 6.375849 9.373204 2.112365 1.086294 7.739613 9.433953 8.285589 8.835587 8.923777 9.527250 7.857833 9.064499 3.711862 3.552536 4.531918 4.682956 6.381714 3.526189 2.459112 9.732389 7.292388 5.255783 6.573432 10.182709 3.070141 1.848596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362179 0.2014958 0.1476879 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.10D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25939049837 -1165.25939050 1 1.160500808119e+03 -7.440697358310e+03 2.752939526914e+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= 790000000 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 77.62% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.17D+02 4.07D+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= 6.06D+01 1.05D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.09D-01 1.02D-01. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.29D-03 6.60D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 7.54D-06 2.31D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.22D-08 6.74D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.70D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.60D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 881 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.188 -13.778 249.089 -9.754 -8.957 208.195 351.885 -16.821 367.384 -16.882 -29.370 332.594 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63009.300S Sat Jan 22 07:24:11 2022 9.52057873e-02 -1.04345756e+00 3.93914070e-01 2.50187598e+02 -1.37775007e+01 2.49088597e+02 -9.75409564e+00 -8.95663656e+00 2.08195177e+02 -4.1496 -0.0005 -0.0003 0.0005 2.4401 3.9828 16.1104 24.5638 27.3731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-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/CONF133/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 CONF133 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 2362.0568341344 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 -0.0592013561 0.000000 3.975247 0.000000 2.256334 3.132163 0.000000 3.418002 4.592742 5.028547 0.000000 2.790598 3.411781 3.490235 2.296751 0.000000 3.156873 5.598607 4.823797 2.285428 2.369775 0.000000 4.415095 7.645210 6.281700 4.113589 4.547442 2.223923 0.000000 2.359753 3.543053 2.449044 3.551076 1.483654 2.894802 4.705530 0.000000 3.716180 3.606324 2.860380 4.798215 2.511318 4.208681 5.982788 1.531090 0.000000 3.614261 2.437628 3.852334 2.709808 1.481085 3.697564 5.907680 2.528028 3.004275 0.000000 1.341067 3.252983 1.204609 3.952121 2.487327 3.623358 5.155288 1.543094 2.553723 3.172973 0.000000 2.838498 4.387038 4.311192 1.213477 1.377384 1.425590 3.578939 2.489513 3.777567 2.404506 3.160490 0.000000 4.351110 4.795611 3.182484 6.058986 3.845309 5.041687 6.408524 2.543506 1.532182 4.514521 3.178364 4.948884 0.000000 3.380448 1.371191 3.388742 3.259443 2.505073 4.538539 6.618712 3.118570 3.653924 1.492800 3.016479 3.218508 5.021012 0.000000 1.450188 4.459198 2.711651 4.354976 4.123391 4.406799 5.333201 3.724710 4.933635 4.680238 2.383931 4.069720 5.434844 4.031628 0.000000 2.383301 5.475125 4.180937 4.213181 4.745709 4.448542 5.001918 4.700143 6.085451 5.338303 3.634488 4.241215 6.691483 4.763561 1.517676 0.000000 3.400030 2.235033 3.851385 3.286483 3.357594 4.887453 6.761405 3.992868 4.805921 2.624570 3.495763 3.603579 6.068611 1.361833 3.618833 4.055508 0.000000 3.775696 6.396452 5.179984 5.568224 6.202594 5.968649 6.335161 6.120809 7.423579 6.636199 4.897123 5.729886 7.955723 5.835563 2.536382 1.540076 4.909854 0.000000 4.040042 6.351164 5.328603 3.536652 3.001135 1.392225 2.262213 3.164942 4.140379 4.403481 4.206511 2.549723 4.700447 5.449914 5.372153 5.584889 6.023388 7.103666 0.000000 3.505683 6.562791 5.518514 2.877497 3.603509 1.377598 1.306124 3.995657 5.406240 4.852528 4.347467 2.473757 6.083290 5.460783 4.440573 4.075901 5.513976 5.485370 2.218482 0.000000 4.025391 2.232688 3.893923 4.689320 4.494935 6.115869 7.902579 4.792190 5.391967 3.721932 3.969968 4.909114 6.483680 2.239466 3.843142 4.469293 1.433035 4.973278 7.200473 6.692690 0.000000 4.306699 1.360293 3.461463 5.271163 4.468990 6.429300 8.335875 4.527051 4.744889 3.592209 3.811186 5.235062 5.761896 2.199437 4.337879 5.300951 2.234600 5.917048 7.320158 7.203966 1.360263 0.000000 4.683595 7.533196 6.177347 4.407341 4.254006 2.192466 1.383870 4.283580 5.309823 5.677649 5.076729 3.593715 5.631344 6.610511 5.839363 5.834187 7.025161 7.265748 1.365287 2.142926 8.177174 8.400807 0.000000 4.400844 7.283227 5.508769 6.753212 7.090377 6.755654 6.835889 6.724756 7.940221 7.663491 5.403875 6.718462 8.199669 6.893347 3.094158 2.540510 6.110783 1.504059 7.714250 6.209855 6.031698 6.785477 7.730137 0.000000 5.140042 7.580086 5.752852 7.762653 7.868431 7.803710 8.003976 7.364279 8.417696 8.330641 5.919979 7.678724 8.562557 7.417277 3.746500 3.605342 6.651504 2.520004 8.713845 7.381482 6.292815 6.920173 8.799935 1.330881 0.000000 2.568553 4.620671 3.066499 3.810380 2.084152 2.449694 3.909743 1.089643 2.142603 3.418458 2.107327 2.630091 2.642940 4.114525 3.965909 4.794647 4.860741 6.261423 2.393723 3.447248 5.714281 5.547580 3.367319 6.738584 7.463361 0.000000 4.481547 4.119886 3.915915 4.835747 2.597822 4.238249 6.068353 2.135352 1.094613 3.018184 3.467470 3.828744 2.164009 4.025670 5.794848 6.813170 5.269613 8.217677 3.985732 5.548432 6.011346 5.388634 5.239201 8.823535 9.381637 2.564425 0.000000 3.969883 2.791522 2.684130 5.087539 2.892635 4.939424 6.836063 2.158629 1.092160 2.860676 2.713823 4.241753 2.158927 3.186734 4.998162 6.237594 4.395116 7.462197 5.074194 6.121826 4.771541 3.929384 6.275744 8.027376 8.388973 3.035848 1.766899 0.000000 4.320481 3.230860 4.877815 2.387219 2.073706 3.817071 6.002193 3.414665 3.957494 1.088109 4.114449 2.474284 5.473128 2.126464 5.344483 5.749429 2.922659 7.030079 4.592665 4.909769 4.175836 4.261476 5.835639 8.183137 8.941792 4.148642 3.770930 3.885909 0.000000 4.336262 2.488374 4.074584 3.716732 2.093519 4.396821 6.598360 2.755919 2.630794 1.089307 3.595878 3.262718 4.145742 2.115100 5.436354 6.260915 3.431764 7.548807 4.829742 5.659222 4.285498 3.817245 6.168490 8.490082 9.069480 3.680737 2.449590 2.332677 1.763251 0.000000 5.378556 5.225343 3.984027 6.926826 4.651618 6.000650 7.402503 3.489166 2.170099 5.111668 4.144514 5.843395 1.092520 5.632543 6.418220 7.719390 6.773187 8.950034 5.578018 7.101425 7.099993 6.218983 6.535090 9.181082 9.465875 3.669759 2.498558 2.494381 6.049492 4.535041 0.000000 4.055755 4.763430 2.574946 6.343095 4.252357 5.386050 6.629769 2.816857 2.175333 4.900797 2.881894 5.284585 1.090956 5.107853 4.911786 6.270267 5.996945 7.405870 5.209702 6.274141 6.225068 5.510265 6.024512 7.508810 7.750974 2.948836 3.074851 2.508815 5.929662 4.664836 1.765318 0.000000 4.562079 5.656092 3.847097 6.149873 4.064575 4.753239 5.832699 2.804053 2.182070 5.003963 3.605621 4.964867 1.094780 5.679633 5.724925 6.847345 6.674550 8.170961 4.155277 5.716828 7.229725 6.640755 4.931366 8.357021 8.818326 2.460856 2.521433 3.076467 5.864512 4.734203 1.766733 1.773656 0.000000 2.072067 3.797566 2.590179 4.611603 4.310643 5.070355 6.261064 3.998410 5.022076 4.520378 2.584721 4.450086 5.636357 3.562474 1.092531 2.175213 3.019154 2.806398 6.081092 5.268072 2.915216 3.425969 6.703639 3.491277 3.877703 4.494603 5.908730 4.846995 5.211160 5.228299 6.521842 5.087572 6.113870 0.000000 2.078680 5.123737 2.770872 5.310793 4.834425 5.008875 5.668816 4.135756 5.202552 5.498278 2.725726 4.878263 5.396383 4.893635 1.091708 2.182145 4.600035 2.835763 5.783214 4.979724 4.653684 4.970482 6.123072 2.821335 3.267694 4.232554 6.150267 5.312405 6.253233 6.141402 6.364125 4.707721 5.638632 1.770822 0.000000 2.612009 6.210440 4.615600 4.329106 4.901354 4.085383 4.189289 4.798203 6.247436 5.747780 3.924629 4.235779 6.735124 5.426326 2.143655 1.095242 4.877056 2.174334 5.111234 3.450580 5.445107 6.200039 5.129806 2.770003 3.982574 4.642999 6.919134 6.579154 6.127743 6.660419 7.806705 6.361005 6.714417 3.068026 2.510749 0.000000 2.578503 5.154666 4.487819 3.408241 4.351429 4.124460 4.931189 4.645911 6.064814 4.793108 3.799972 3.700325 6.896108 4.245900 2.135213 1.094075 3.418466 2.169943 5.408674 3.823875 4.061881 5.040575 5.775715 3.472710 4.519012 4.846600 6.670417 6.180090 5.034051 5.800775 7.903445 6.617584 7.083324 2.504601 3.065317 1.760088 0.000000 3.501111 3.269722 4.514668 2.717215 3.521858 4.575295 6.305637 4.365513 5.400738 3.016168 3.944906 3.343395 6.675861 2.167646 3.683654 3.706419 1.077786 4.567652 5.841224 5.012534 2.267195 3.285159 6.731714 5.910572 6.618850 5.073671 5.787056 5.162446 3.019159 3.992498 7.462614 6.642227 7.148035 3.287827 4.754446 4.464731 2.848206 0.000000 4.527718 7.146340 6.148285 5.745960 6.740816 6.257088 6.428076 6.832894 8.212004 7.176045 5.742019 6.073884 8.818398 6.444322 3.461637 2.149371 5.427539 1.096321 7.445475 5.597629 5.615822 6.687018 7.502162 2.131045 3.210342 6.920808 8.929266 8.294941 7.426073 8.156634 9.836267 8.337530 8.973299 3.766509 3.843644 2.512029 2.431932 4.890205 0.000000 4.076444 5.983661 5.144780 5.793664 6.361687 6.499966 7.151401 6.325110 7.520387 6.557631 5.026582 6.033663 8.131741 5.550400 2.766562 2.171871 4.505298 1.095954 7.683400 6.192000 4.310165 5.306685 8.001817 2.141253 2.648493 6.641588 8.337916 7.399201 6.960652 7.436747 9.063353 7.557540 8.484521 2.589355 3.161771 3.077899 2.523127 4.268312 1.758501 0.000000 4.471500 6.167284 5.347211 3.939105 2.888636 2.162803 3.321085 2.995038 3.598474 4.179589 4.317558 2.874762 4.168872 5.389570 5.888955 6.304892 6.181135 7.840192 1.076244 3.242808 7.329768 7.270354 2.239932 8.456352 9.372753 2.333921 3.220546 4.573332 4.412147 4.370639 4.912189 4.866756 3.623407 6.481128 6.288250 5.945975 6.111279 6.144127 8.261925 8.327968 0.000000 3.466805 6.550039 5.659979 2.740217 3.974416 2.142271 2.136714 4.476264 5.969356 5.026017 4.536093 2.740333 6.733154 5.390773 4.111011 3.423871 5.178092 4.726518 3.243131 1.077833 6.321764 7.017124 3.198001 5.582877 6.813781 4.114096 6.204782 6.547980 5.019104 5.959230 7.773475 6.814386 6.487549 4.901637 4.755013 2.836744 3.051110 4.528502 4.702498 5.438590 4.217999 0.000000 4.615502 3.271819 4.599278 5.379997 5.448457 6.860470 8.492768 5.719746 6.390520 4.748640 4.743953 5.713424 7.404242 3.286701 4.108377 4.536919 2.258074 4.701260 8.015361 7.275477 1.078534 2.179252 8.900265 5.758646 5.912188 6.579369 7.054209 5.782269 5.123881 5.355981 8.041271 7.050888 8.136731 3.111831 4.866599 5.595045 4.171263 2.761422 5.284170 3.861550 8.233990 6.774969 0.000000 5.066422 2.072797 3.816387 6.320772 5.344740 7.354667 9.231526 5.210026 5.198493 4.486507 4.434685 6.211023 6.032867 3.193940 4.989829 6.064514 3.303480 6.546743 8.164616 8.144989 2.242869 1.076626 9.245938 7.262326 7.209543 6.227028 5.890993 4.270396 5.207845 4.528447 6.355563 5.687845 6.997338 4.027827 5.452473 6.977497 5.926438 4.339452 7.381688 5.867316 8.057576 7.988122 2.742611 0.000000 5.606409 8.443420 6.944227 5.459710 5.170642 3.248399 2.153039 5.067642 5.915337 6.597060 5.909187 4.623384 6.029001 7.584271 6.742371 6.772635 8.060664 8.164803 2.198736 3.165881 9.188820 9.347998 1.078817 8.508997 9.552990 4.074898 5.781178 6.944115 6.771478 6.988268 6.853898 6.460580 5.183712 7.636836 6.915448 6.004859 6.788697 7.799368 8.401616 8.943162 2.758384 4.184852 9.925455 10.154116 0.000000 4.627671 7.931056 5.917876 6.938411 7.302332 6.636508 6.373084 6.892285 8.156221 8.055983 5.692310 6.828043 8.316151 7.458491 3.530119 2.866201 6.770851 2.205036 7.489091 5.932273 6.855083 7.575658 7.319935 1.089684 2.090356 6.731974 9.002420 8.381464 8.558715 8.887887 9.332008 7.655907 8.332008 4.177345 3.150063 2.657181 3.835819 6.505037 2.545185 3.091846 8.301296 5.357059 6.680478 8.096484 8.012751 0.000000 5.856951 8.413164 6.328120 8.648475 8.632903 8.481899 8.509325 7.998227 8.988959 9.178690 6.563752 8.474841 8.964501 8.315599 4.539603 4.489090 7.632007 3.506761 9.282762 8.020906 7.255784 7.781608 9.275365 2.112687 1.084198 8.011835 9.980061 9.002920 9.838838 9.871022 9.842697 8.091224 9.167277 4.753209 3.864790 4.696185 5.469709 7.636824 4.118346 3.729731 9.941577 7.522679 6.903195 7.996374 9.942569 2.430968 0.000000 5.332862 7.194526 5.689865 7.880616 7.944619 8.171579 8.626978 7.488457 8.454362 8.217783 5.990286 7.860546 8.681660 7.151606 3.892222 3.911994 6.323168 2.785195 9.144327 7.882127 5.757329 6.375849 9.373204 2.112365 1.086294 7.739613 9.433953 8.285589 8.835587 8.923777 9.527250 7.857833 9.064499 3.711862 3.552536 4.531918 4.682956 6.381714 3.526189 2.459112 9.732389 7.292388 5.255783 6.573432 10.182709 3.070141 1.848596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362179 0.2014958 0.1476879 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.10D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25939049845 -1165.25939049835 0.000000000100 -1165.25939050 2 1.160500807621e+03 -7.440697364194e+03 2.752939533296e+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. PT682S Sat Jan 22 07:25:39 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Wavefunction pefurazoate CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2593905 RMSD=6.075e-09 Dipole=-0.9799976,-0.0267482,0.5403033 Quadrupole=-7.3690592,12.5155579,-5.1464987,-2.3017608,4.4509958,6.3545655 PG=C01 [X(C18H23N3O4)] 0 0.4506644154 -0.6006050658 0.4906861 0 -3.438616128 0.1413914504 0.1363842096 0 -1.1008079514 -0.4840809764 2.1248219969 0 0.226398952 1.127033012 -2.4500130431 0 -0.5361718898 1.8501717737 -0.4078031571 0 1.7717720352 1.8813700976 -0.9446960472 0 3.984389314 1.6710052764 -0.8678577015 0 -0.3193717462 1.5633845699 1.0316344266 0 -1.2505853646 2.3666275047 1.943708405 0 -1.9227580641 1.7345126039 -0.915361766 0 -0.4020092057 0.0458872891 1.2990517205 0 0.438178425 1.5687703993 -1.3398130808 0 -0.7470862837 2.4146093435 3.3900027573 0 -2.5033778573 0.3612148095 -0.8419678569 0 0.4256703378 -2.0502466733 0.5216871195 0 1.2777043686 -2.5290952012 -0.6393828751 0 -2.2774279459 -0.7924384298 -1.5294419535 0 1.2981700181 -4.0652047846 -0.747926895 0 2.2467584676 2.9529737381 -0.1934678265 0 2.8771627514 1.1555535437 -1.3308038111 0 -3.1198448279 -1.789582226 -0.9381486591 0 -3.7971046733 -1.1688716896 0.0650224822 0 3.6032075444 2.8005142196 -0.1650013497 0 1.9667634697 -4.7315005471 0.4230672752 0 1.3867568999 -5.597175444 1.2509823442 0 0.7101836888 1.8354464932 1.2625468112 0 -1.3166129032 3.3818800717 1.5398775931 0 -2.2521788146 1.9318479813 1.9194235809 0 -1.9058404289 2.0760784416 -1.9483321975 0 -2.5507194093 2.4160323062 -0.3428361598 0 -1.421062015 3.0117807606 4.0086642631 0 -0.6976328678 1.4127217009 3.8189099795 0 0.2482672694 2.866690656 3.448635318 0 -0.6121704488 -2.378183594 0.4269892776 0 0.8064916926 -2.3900686628 1.4867376835 0 2.2972793494 -2.1476380894 -0.5189148311 0 0.8817043859 -2.0980478975 -1.5637106654 0 -1.5809523143 -0.8992229124 -2.345003814 0 1.8334310676 -4.3336671984 -1.666263739 0 0.2754734137 -4.4434349426 -0.8581514205 0 1.5887757822 3.7131973346 0.190485468 0 2.775441727 0.2659148754 -1.9307370626 0 -3.211593487 -2.8254326576 -1.2242105332 0 -4.5267144787 -1.499537965 0.7843649576 0 4.3312743636 3.4415438926 0.3070642979 0 3.0080615226 -4.4561885053 0.5883310721 0 1.9258139398 -6.0412994033 2.0802326545 0 0.3494855789 -5.8945475094 1.1257901258 Gaussian 16 22-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/CONF133/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 CONF133 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 2362.0568341344 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 -0.0592013561 0.000000 3.975247 0.000000 2.256334 3.132163 0.000000 3.418002 4.592742 5.028547 0.000000 2.790598 3.411781 3.490235 2.296751 0.000000 3.156873 5.598607 4.823797 2.285428 2.369775 0.000000 4.415095 7.645210 6.281700 4.113589 4.547442 2.223923 0.000000 2.359753 3.543053 2.449044 3.551076 1.483654 2.894802 4.705530 0.000000 3.716180 3.606324 2.860380 4.798215 2.511318 4.208681 5.982788 1.531090 0.000000 3.614261 2.437628 3.852334 2.709808 1.481085 3.697564 5.907680 2.528028 3.004275 0.000000 1.341067 3.252983 1.204609 3.952121 2.487327 3.623358 5.155288 1.543094 2.553723 3.172973 0.000000 2.838498 4.387038 4.311192 1.213477 1.377384 1.425590 3.578939 2.489513 3.777567 2.404506 3.160490 0.000000 4.351110 4.795611 3.182484 6.058986 3.845309 5.041687 6.408524 2.543506 1.532182 4.514521 3.178364 4.948884 0.000000 3.380448 1.371191 3.388742 3.259443 2.505073 4.538539 6.618712 3.118570 3.653924 1.492800 3.016479 3.218508 5.021012 0.000000 1.450188 4.459198 2.711651 4.354976 4.123391 4.406799 5.333201 3.724710 4.933635 4.680238 2.383931 4.069720 5.434844 4.031628 0.000000 2.383301 5.475125 4.180937 4.213181 4.745709 4.448542 5.001918 4.700143 6.085451 5.338303 3.634488 4.241215 6.691483 4.763561 1.517676 0.000000 3.400030 2.235033 3.851385 3.286483 3.357594 4.887453 6.761405 3.992868 4.805921 2.624570 3.495763 3.603579 6.068611 1.361833 3.618833 4.055508 0.000000 3.775696 6.396452 5.179984 5.568224 6.202594 5.968649 6.335161 6.120809 7.423579 6.636199 4.897123 5.729886 7.955723 5.835563 2.536382 1.540076 4.909854 0.000000 4.040042 6.351164 5.328603 3.536652 3.001135 1.392225 2.262213 3.164942 4.140379 4.403481 4.206511 2.549723 4.700447 5.449914 5.372153 5.584889 6.023388 7.103666 0.000000 3.505683 6.562791 5.518514 2.877497 3.603509 1.377598 1.306124 3.995657 5.406240 4.852528 4.347467 2.473757 6.083290 5.460783 4.440573 4.075901 5.513976 5.485370 2.218482 0.000000 4.025391 2.232688 3.893923 4.689320 4.494935 6.115869 7.902579 4.792190 5.391967 3.721932 3.969968 4.909114 6.483680 2.239466 3.843142 4.469293 1.433035 4.973278 7.200473 6.692690 0.000000 4.306699 1.360293 3.461463 5.271163 4.468990 6.429300 8.335875 4.527051 4.744889 3.592209 3.811186 5.235062 5.761896 2.199437 4.337879 5.300951 2.234600 5.917048 7.320158 7.203966 1.360263 0.000000 4.683595 7.533196 6.177347 4.407341 4.254006 2.192466 1.383870 4.283580 5.309823 5.677649 5.076729 3.593715 5.631344 6.610511 5.839363 5.834187 7.025161 7.265748 1.365287 2.142926 8.177174 8.400807 0.000000 4.400844 7.283227 5.508769 6.753212 7.090377 6.755654 6.835889 6.724756 7.940221 7.663491 5.403875 6.718462 8.199669 6.893347 3.094158 2.540510 6.110783 1.504059 7.714250 6.209855 6.031698 6.785477 7.730137 0.000000 5.140042 7.580086 5.752852 7.762653 7.868431 7.803710 8.003976 7.364279 8.417696 8.330641 5.919979 7.678724 8.562557 7.417277 3.746500 3.605342 6.651504 2.520004 8.713845 7.381482 6.292815 6.920173 8.799935 1.330881 0.000000 2.568553 4.620671 3.066499 3.810380 2.084152 2.449694 3.909743 1.089643 2.142603 3.418458 2.107327 2.630091 2.642940 4.114525 3.965909 4.794647 4.860741 6.261423 2.393723 3.447248 5.714281 5.547580 3.367319 6.738584 7.463361 0.000000 4.481547 4.119886 3.915915 4.835747 2.597822 4.238249 6.068353 2.135352 1.094613 3.018184 3.467470 3.828744 2.164009 4.025670 5.794848 6.813170 5.269613 8.217677 3.985732 5.548432 6.011346 5.388634 5.239201 8.823535 9.381637 2.564425 0.000000 3.969883 2.791522 2.684130 5.087539 2.892635 4.939424 6.836063 2.158629 1.092160 2.860676 2.713823 4.241753 2.158927 3.186734 4.998162 6.237594 4.395116 7.462197 5.074194 6.121826 4.771541 3.929384 6.275744 8.027376 8.388973 3.035848 1.766899 0.000000 4.320481 3.230860 4.877815 2.387219 2.073706 3.817071 6.002193 3.414665 3.957494 1.088109 4.114449 2.474284 5.473128 2.126464 5.344483 5.749429 2.922659 7.030079 4.592665 4.909769 4.175836 4.261476 5.835639 8.183137 8.941792 4.148642 3.770930 3.885909 0.000000 4.336262 2.488374 4.074584 3.716732 2.093519 4.396821 6.598360 2.755919 2.630794 1.089307 3.595878 3.262718 4.145742 2.115100 5.436354 6.260915 3.431764 7.548807 4.829742 5.659222 4.285498 3.817245 6.168490 8.490082 9.069480 3.680737 2.449590 2.332677 1.763251 0.000000 5.378556 5.225343 3.984027 6.926826 4.651618 6.000650 7.402503 3.489166 2.170099 5.111668 4.144514 5.843395 1.092520 5.632543 6.418220 7.719390 6.773187 8.950034 5.578018 7.101425 7.099993 6.218983 6.535090 9.181082 9.465875 3.669759 2.498558 2.494381 6.049492 4.535041 0.000000 4.055755 4.763430 2.574946 6.343095 4.252357 5.386050 6.629769 2.816857 2.175333 4.900797 2.881894 5.284585 1.090956 5.107853 4.911786 6.270267 5.996945 7.405870 5.209702 6.274141 6.225068 5.510265 6.024512 7.508810 7.750974 2.948836 3.074851 2.508815 5.929662 4.664836 1.765318 0.000000 4.562079 5.656092 3.847097 6.149873 4.064575 4.753239 5.832699 2.804053 2.182070 5.003963 3.605621 4.964867 1.094780 5.679633 5.724925 6.847345 6.674550 8.170961 4.155277 5.716828 7.229725 6.640755 4.931366 8.357021 8.818326 2.460856 2.521433 3.076467 5.864512 4.734203 1.766733 1.773656 0.000000 2.072067 3.797566 2.590179 4.611603 4.310643 5.070355 6.261064 3.998410 5.022076 4.520378 2.584721 4.450086 5.636357 3.562474 1.092531 2.175213 3.019154 2.806398 6.081092 5.268072 2.915216 3.425969 6.703639 3.491277 3.877703 4.494603 5.908730 4.846995 5.211160 5.228299 6.521842 5.087572 6.113870 0.000000 2.078680 5.123737 2.770872 5.310793 4.834425 5.008875 5.668816 4.135756 5.202552 5.498278 2.725726 4.878263 5.396383 4.893635 1.091708 2.182145 4.600035 2.835763 5.783214 4.979724 4.653684 4.970482 6.123072 2.821335 3.267694 4.232554 6.150267 5.312405 6.253233 6.141402 6.364125 4.707721 5.638632 1.770822 0.000000 2.612009 6.210440 4.615600 4.329106 4.901354 4.085383 4.189289 4.798203 6.247436 5.747780 3.924629 4.235779 6.735124 5.426326 2.143655 1.095242 4.877056 2.174334 5.111234 3.450580 5.445107 6.200039 5.129806 2.770003 3.982574 4.642999 6.919134 6.579154 6.127743 6.660419 7.806705 6.361005 6.714417 3.068026 2.510749 0.000000 2.578503 5.154666 4.487819 3.408241 4.351429 4.124460 4.931189 4.645911 6.064814 4.793108 3.799972 3.700325 6.896108 4.245900 2.135213 1.094075 3.418466 2.169943 5.408674 3.823875 4.061881 5.040575 5.775715 3.472710 4.519012 4.846600 6.670417 6.180090 5.034051 5.800775 7.903445 6.617584 7.083324 2.504601 3.065317 1.760088 0.000000 3.501111 3.269722 4.514668 2.717215 3.521858 4.575295 6.305637 4.365513 5.400738 3.016168 3.944906 3.343395 6.675861 2.167646 3.683654 3.706419 1.077786 4.567652 5.841224 5.012534 2.267195 3.285159 6.731714 5.910572 6.618850 5.073671 5.787056 5.162446 3.019159 3.992498 7.462614 6.642227 7.148035 3.287827 4.754446 4.464731 2.848206 0.000000 4.527718 7.146340 6.148285 5.745960 6.740816 6.257088 6.428076 6.832894 8.212004 7.176045 5.742019 6.073884 8.818398 6.444322 3.461637 2.149371 5.427539 1.096321 7.445475 5.597629 5.615822 6.687018 7.502162 2.131045 3.210342 6.920808 8.929266 8.294941 7.426073 8.156634 9.836267 8.337530 8.973299 3.766509 3.843644 2.512029 2.431932 4.890205 0.000000 4.076444 5.983661 5.144780 5.793664 6.361687 6.499966 7.151401 6.325110 7.520387 6.557631 5.026582 6.033663 8.131741 5.550400 2.766562 2.171871 4.505298 1.095954 7.683400 6.192000 4.310165 5.306685 8.001817 2.141253 2.648493 6.641588 8.337916 7.399201 6.960652 7.436747 9.063353 7.557540 8.484521 2.589355 3.161771 3.077899 2.523127 4.268312 1.758501 0.000000 4.471500 6.167284 5.347211 3.939105 2.888636 2.162803 3.321085 2.995038 3.598474 4.179589 4.317558 2.874762 4.168872 5.389570 5.888955 6.304892 6.181135 7.840192 1.076244 3.242808 7.329768 7.270354 2.239932 8.456352 9.372753 2.333921 3.220546 4.573332 4.412147 4.370639 4.912189 4.866756 3.623407 6.481128 6.288250 5.945975 6.111279 6.144127 8.261925 8.327968 0.000000 3.466805 6.550039 5.659979 2.740217 3.974416 2.142271 2.136714 4.476264 5.969356 5.026017 4.536093 2.740333 6.733154 5.390773 4.111011 3.423871 5.178092 4.726518 3.243131 1.077833 6.321764 7.017124 3.198001 5.582877 6.813781 4.114096 6.204782 6.547980 5.019104 5.959230 7.773475 6.814386 6.487549 4.901637 4.755013 2.836744 3.051110 4.528502 4.702498 5.438590 4.217999 0.000000 4.615502 3.271819 4.599278 5.379997 5.448457 6.860470 8.492768 5.719746 6.390520 4.748640 4.743953 5.713424 7.404242 3.286701 4.108377 4.536919 2.258074 4.701260 8.015361 7.275477 1.078534 2.179252 8.900265 5.758646 5.912188 6.579369 7.054209 5.782269 5.123881 5.355981 8.041271 7.050888 8.136731 3.111831 4.866599 5.595045 4.171263 2.761422 5.284170 3.861550 8.233990 6.774969 0.000000 5.066422 2.072797 3.816387 6.320772 5.344740 7.354667 9.231526 5.210026 5.198493 4.486507 4.434685 6.211023 6.032867 3.193940 4.989829 6.064514 3.303480 6.546743 8.164616 8.144989 2.242869 1.076626 9.245938 7.262326 7.209543 6.227028 5.890993 4.270396 5.207845 4.528447 6.355563 5.687845 6.997338 4.027827 5.452473 6.977497 5.926438 4.339452 7.381688 5.867316 8.057576 7.988122 2.742611 0.000000 5.606409 8.443420 6.944227 5.459710 5.170642 3.248399 2.153039 5.067642 5.915337 6.597060 5.909187 4.623384 6.029001 7.584271 6.742371 6.772635 8.060664 8.164803 2.198736 3.165881 9.188820 9.347998 1.078817 8.508997 9.552990 4.074898 5.781178 6.944115 6.771478 6.988268 6.853898 6.460580 5.183712 7.636836 6.915448 6.004859 6.788697 7.799368 8.401616 8.943162 2.758384 4.184852 9.925455 10.154116 0.000000 4.627671 7.931056 5.917876 6.938411 7.302332 6.636508 6.373084 6.892285 8.156221 8.055983 5.692310 6.828043 8.316151 7.458491 3.530119 2.866201 6.770851 2.205036 7.489091 5.932273 6.855083 7.575658 7.319935 1.089684 2.090356 6.731974 9.002420 8.381464 8.558715 8.887887 9.332008 7.655907 8.332008 4.177345 3.150063 2.657181 3.835819 6.505037 2.545185 3.091846 8.301296 5.357059 6.680478 8.096484 8.012751 0.000000 5.856951 8.413164 6.328120 8.648475 8.632903 8.481899 8.509325 7.998227 8.988959 9.178690 6.563752 8.474841 8.964501 8.315599 4.539603 4.489090 7.632007 3.506761 9.282762 8.020906 7.255784 7.781608 9.275365 2.112687 1.084198 8.011835 9.980061 9.002920 9.838838 9.871022 9.842697 8.091224 9.167277 4.753209 3.864790 4.696185 5.469709 7.636824 4.118346 3.729731 9.941577 7.522679 6.903195 7.996374 9.942569 2.430968 0.000000 5.332862 7.194526 5.689865 7.880616 7.944619 8.171579 8.626978 7.488457 8.454362 8.217783 5.990286 7.860546 8.681660 7.151606 3.892222 3.911994 6.323168 2.785195 9.144327 7.882127 5.757329 6.375849 9.373204 2.112365 1.086294 7.739613 9.433953 8.285589 8.835587 8.923777 9.527250 7.857833 9.064499 3.711862 3.552536 4.531918 4.682956 6.381714 3.526189 2.459112 9.732389 7.292388 5.255783 6.573432 10.182709 3.070141 1.848596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362179 0.2014958 0.1476879 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.10D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25939049844 -1165.25939049837 0.000000000075 -1165.25939049830 0.000000000067 -1165.25939050 3 1.160500807581e+03 -7.440697356364e+03 2.752939525506e+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 4.6755 265.18 0.0286 0.000 92 93 0.69900 -1165.08756735 2 Singlet-A 4.8940 253.34 0.0237 0.000 90 93 0.11566 91 93 0.67625 3 Singlet-A 5.1538 240.57 0.0445 0.000 89 93 -0.29579 90 93 0.51974 90 94 -0.13408 90 97 0.12741 91 93 -0.15839 92 94 0.12959 4 Singlet-A 5.4153 228.95 0.0165 0.000 85 93 -0.15985 87 93 -0.17492 88 93 0.39354 92 94 0.42503 92 97 -0.19594 5 Singlet-A 5.4515 227.43 0.0278 0.000 85 93 0.18049 87 93 0.22053 88 93 -0.32235 90 93 -0.10521 92 94 0.42840 92 97 -0.19401 6 Singlet-A 5.5641 222.83 0.0179 0.000 85 93 0.17230 87 93 0.35304 88 93 0.41941 89 93 0.11165 89 94 0.10275 90 94 -0.15931 90 97 0.10284 91 94 -0.18444 92 94 -0.11276 7 Singlet-A 5.6826 218.18 0.0097 0.000 85 93 0.10327 87 93 0.18512 91 94 0.62547 91 96 0.11267 8 Singlet-A 5.6959 217.67 0.0089 0.000 92 95 0.49975 92 96 -0.38270 92 98 0.21265 92 99 -0.15293 92 102 0.10251 9 Singlet-A 5.7404 215.98 0.0015 0.000 89 93 0.55925 90 93 0.38210 91 94 -0.10840 10 Singlet-A 5.8196 213.05 0.1321 0.000 87 93 0.28942 89 93 -0.16355 90 94 0.17955 90 97 -0.12719 92 94 0.19018 92 96 0.15328 92 97 0.45695 PT27390.300S Sat Jan 22 08:22:50 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Electronic spectrum pefurazoate CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2593905 RMSD=4.556e-10 PG=C01 [X(C18H23N3O4)] 0 0.4506644154 -0.6006050658 0.4906861 0 -3.438616128 0.1413914504 0.1363842096 0 -1.1008079514 -0.4840809764 2.1248219969 0 0.226398952 1.127033012 -2.4500130431 0 -0.5361718898 1.8501717737 -0.4078031571 0 1.7717720352 1.8813700976 -0.9446960472 0 3.984389314 1.6710052764 -0.8678577015 0 -0.3193717462 1.5633845699 1.0316344266 0 -1.2505853646 2.3666275047 1.943708405 0 -1.9227580641 1.7345126039 -0.915361766 0 -0.4020092057 0.0458872891 1.2990517205 0 0.438178425 1.5687703993 -1.3398130808 0 -0.7470862837 2.4146093435 3.3900027573 0 -2.5033778573 0.3612148095 -0.8419678569 0 0.4256703378 -2.0502466733 0.5216871195 0 1.2777043686 -2.5290952012 -0.6393828751 0 -2.2774279459 -0.7924384298 -1.5294419535 0 1.2981700181 -4.0652047846 -0.747926895 0 2.2467584676 2.9529737381 -0.1934678265 0 2.8771627514 1.1555535437 -1.3308038111 0 -3.1198448279 -1.789582226 -0.9381486591 0 -3.7971046733 -1.1688716896 0.0650224822 0 3.6032075444 2.8005142196 -0.1650013497 0 1.9667634697 -4.7315005471 0.4230672752 0 1.3867568999 -5.597175444 1.2509823442 0 0.7101836888 1.8354464932 1.2625468112 0 -1.3166129032 3.3818800717 1.5398775931 0 -2.2521788146 1.9318479813 1.9194235809 0 -1.9058404289 2.0760784416 -1.9483321975 0 -2.5507194093 2.4160323062 -0.3428361598 0 -1.421062015 3.0117807606 4.0086642631 0 -0.6976328678 1.4127217009 3.8189099795 0 0.2482672694 2.866690656 3.448635318 0 -0.6121704488 -2.378183594 0.4269892776 0 0.8064916926 -2.3900686628 1.4867376835 0 2.2972793494 -2.1476380894 -0.5189148311 0 0.8817043859 -2.0980478975 -1.5637106654 0 -1.5809523143 -0.8992229124 -2.345003814 0 1.8334310676 -4.3336671984 -1.666263739 0 0.2754734137 -4.4434349426 -0.8581514205 0 1.5887757822 3.7131973346 0.190485468 0 2.775441727 0.2659148754 -1.9307370626 0 -3.211593487 -2.8254326576 -1.2242105332 0 -4.5267144787 -1.499537965 0.7843649576 0 4.3312743636 3.4415438926 0.3070642979 0 3.0080615226 -4.4561885053 0.5883310721 0 1.9258139398 -6.0412994033 2.0802326545 0 0.3494855789 -5.8945475094 1.1257901258 Gaussian 16 22-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/CONF133/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 CONF133 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 2362.0568341344 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 -0.0592013561 0.000000 3.975247 0.000000 2.256334 3.132163 0.000000 3.418002 4.592742 5.028547 0.000000 2.790598 3.411781 3.490235 2.296751 0.000000 3.156873 5.598607 4.823797 2.285428 2.369775 0.000000 4.415095 7.645210 6.281700 4.113589 4.547442 2.223923 0.000000 2.359753 3.543053 2.449044 3.551076 1.483654 2.894802 4.705530 0.000000 3.716180 3.606324 2.860380 4.798215 2.511318 4.208681 5.982788 1.531090 0.000000 3.614261 2.437628 3.852334 2.709808 1.481085 3.697564 5.907680 2.528028 3.004275 0.000000 1.341067 3.252983 1.204609 3.952121 2.487327 3.623358 5.155288 1.543094 2.553723 3.172973 0.000000 2.838498 4.387038 4.311192 1.213477 1.377384 1.425590 3.578939 2.489513 3.777567 2.404506 3.160490 0.000000 4.351110 4.795611 3.182484 6.058986 3.845309 5.041687 6.408524 2.543506 1.532182 4.514521 3.178364 4.948884 0.000000 3.380448 1.371191 3.388742 3.259443 2.505073 4.538539 6.618712 3.118570 3.653924 1.492800 3.016479 3.218508 5.021012 0.000000 1.450188 4.459198 2.711651 4.354976 4.123391 4.406799 5.333201 3.724710 4.933635 4.680238 2.383931 4.069720 5.434844 4.031628 0.000000 2.383301 5.475125 4.180937 4.213181 4.745709 4.448542 5.001918 4.700143 6.085451 5.338303 3.634488 4.241215 6.691483 4.763561 1.517676 0.000000 3.400030 2.235033 3.851385 3.286483 3.357594 4.887453 6.761405 3.992868 4.805921 2.624570 3.495763 3.603579 6.068611 1.361833 3.618833 4.055508 0.000000 3.775696 6.396452 5.179984 5.568224 6.202594 5.968649 6.335161 6.120809 7.423579 6.636199 4.897123 5.729886 7.955723 5.835563 2.536382 1.540076 4.909854 0.000000 4.040042 6.351164 5.328603 3.536652 3.001135 1.392225 2.262213 3.164942 4.140379 4.403481 4.206511 2.549723 4.700447 5.449914 5.372153 5.584889 6.023388 7.103666 0.000000 3.505683 6.562791 5.518514 2.877497 3.603509 1.377598 1.306124 3.995657 5.406240 4.852528 4.347467 2.473757 6.083290 5.460783 4.440573 4.075901 5.513976 5.485370 2.218482 0.000000 4.025391 2.232688 3.893923 4.689320 4.494935 6.115869 7.902579 4.792190 5.391967 3.721932 3.969968 4.909114 6.483680 2.239466 3.843142 4.469293 1.433035 4.973278 7.200473 6.692690 0.000000 4.306699 1.360293 3.461463 5.271163 4.468990 6.429300 8.335875 4.527051 4.744889 3.592209 3.811186 5.235062 5.761896 2.199437 4.337879 5.300951 2.234600 5.917048 7.320158 7.203966 1.360263 0.000000 4.683595 7.533196 6.177347 4.407341 4.254006 2.192466 1.383870 4.283580 5.309823 5.677649 5.076729 3.593715 5.631344 6.610511 5.839363 5.834187 7.025161 7.265748 1.365287 2.142926 8.177174 8.400807 0.000000 4.400844 7.283227 5.508769 6.753212 7.090377 6.755654 6.835889 6.724756 7.940221 7.663491 5.403875 6.718462 8.199669 6.893347 3.094158 2.540510 6.110783 1.504059 7.714250 6.209855 6.031698 6.785477 7.730137 0.000000 5.140042 7.580086 5.752852 7.762653 7.868431 7.803710 8.003976 7.364279 8.417696 8.330641 5.919979 7.678724 8.562557 7.417277 3.746500 3.605342 6.651504 2.520004 8.713845 7.381482 6.292815 6.920173 8.799935 1.330881 0.000000 2.568553 4.620671 3.066499 3.810380 2.084152 2.449694 3.909743 1.089643 2.142603 3.418458 2.107327 2.630091 2.642940 4.114525 3.965909 4.794647 4.860741 6.261423 2.393723 3.447248 5.714281 5.547580 3.367319 6.738584 7.463361 0.000000 4.481547 4.119886 3.915915 4.835747 2.597822 4.238249 6.068353 2.135352 1.094613 3.018184 3.467470 3.828744 2.164009 4.025670 5.794848 6.813170 5.269613 8.217677 3.985732 5.548432 6.011346 5.388634 5.239201 8.823535 9.381637 2.564425 0.000000 3.969883 2.791522 2.684130 5.087539 2.892635 4.939424 6.836063 2.158629 1.092160 2.860676 2.713823 4.241753 2.158927 3.186734 4.998162 6.237594 4.395116 7.462197 5.074194 6.121826 4.771541 3.929384 6.275744 8.027376 8.388973 3.035848 1.766899 0.000000 4.320481 3.230860 4.877815 2.387219 2.073706 3.817071 6.002193 3.414665 3.957494 1.088109 4.114449 2.474284 5.473128 2.126464 5.344483 5.749429 2.922659 7.030079 4.592665 4.909769 4.175836 4.261476 5.835639 8.183137 8.941792 4.148642 3.770930 3.885909 0.000000 4.336262 2.488374 4.074584 3.716732 2.093519 4.396821 6.598360 2.755919 2.630794 1.089307 3.595878 3.262718 4.145742 2.115100 5.436354 6.260915 3.431764 7.548807 4.829742 5.659222 4.285498 3.817245 6.168490 8.490082 9.069480 3.680737 2.449590 2.332677 1.763251 0.000000 5.378556 5.225343 3.984027 6.926826 4.651618 6.000650 7.402503 3.489166 2.170099 5.111668 4.144514 5.843395 1.092520 5.632543 6.418220 7.719390 6.773187 8.950034 5.578018 7.101425 7.099993 6.218983 6.535090 9.181082 9.465875 3.669759 2.498558 2.494381 6.049492 4.535041 0.000000 4.055755 4.763430 2.574946 6.343095 4.252357 5.386050 6.629769 2.816857 2.175333 4.900797 2.881894 5.284585 1.090956 5.107853 4.911786 6.270267 5.996945 7.405870 5.209702 6.274141 6.225068 5.510265 6.024512 7.508810 7.750974 2.948836 3.074851 2.508815 5.929662 4.664836 1.765318 0.000000 4.562079 5.656092 3.847097 6.149873 4.064575 4.753239 5.832699 2.804053 2.182070 5.003963 3.605621 4.964867 1.094780 5.679633 5.724925 6.847345 6.674550 8.170961 4.155277 5.716828 7.229725 6.640755 4.931366 8.357021 8.818326 2.460856 2.521433 3.076467 5.864512 4.734203 1.766733 1.773656 0.000000 2.072067 3.797566 2.590179 4.611603 4.310643 5.070355 6.261064 3.998410 5.022076 4.520378 2.584721 4.450086 5.636357 3.562474 1.092531 2.175213 3.019154 2.806398 6.081092 5.268072 2.915216 3.425969 6.703639 3.491277 3.877703 4.494603 5.908730 4.846995 5.211160 5.228299 6.521842 5.087572 6.113870 0.000000 2.078680 5.123737 2.770872 5.310793 4.834425 5.008875 5.668816 4.135756 5.202552 5.498278 2.725726 4.878263 5.396383 4.893635 1.091708 2.182145 4.600035 2.835763 5.783214 4.979724 4.653684 4.970482 6.123072 2.821335 3.267694 4.232554 6.150267 5.312405 6.253233 6.141402 6.364125 4.707721 5.638632 1.770822 0.000000 2.612009 6.210440 4.615600 4.329106 4.901354 4.085383 4.189289 4.798203 6.247436 5.747780 3.924629 4.235779 6.735124 5.426326 2.143655 1.095242 4.877056 2.174334 5.111234 3.450580 5.445107 6.200039 5.129806 2.770003 3.982574 4.642999 6.919134 6.579154 6.127743 6.660419 7.806705 6.361005 6.714417 3.068026 2.510749 0.000000 2.578503 5.154666 4.487819 3.408241 4.351429 4.124460 4.931189 4.645911 6.064814 4.793108 3.799972 3.700325 6.896108 4.245900 2.135213 1.094075 3.418466 2.169943 5.408674 3.823875 4.061881 5.040575 5.775715 3.472710 4.519012 4.846600 6.670417 6.180090 5.034051 5.800775 7.903445 6.617584 7.083324 2.504601 3.065317 1.760088 0.000000 3.501111 3.269722 4.514668 2.717215 3.521858 4.575295 6.305637 4.365513 5.400738 3.016168 3.944906 3.343395 6.675861 2.167646 3.683654 3.706419 1.077786 4.567652 5.841224 5.012534 2.267195 3.285159 6.731714 5.910572 6.618850 5.073671 5.787056 5.162446 3.019159 3.992498 7.462614 6.642227 7.148035 3.287827 4.754446 4.464731 2.848206 0.000000 4.527718 7.146340 6.148285 5.745960 6.740816 6.257088 6.428076 6.832894 8.212004 7.176045 5.742019 6.073884 8.818398 6.444322 3.461637 2.149371 5.427539 1.096321 7.445475 5.597629 5.615822 6.687018 7.502162 2.131045 3.210342 6.920808 8.929266 8.294941 7.426073 8.156634 9.836267 8.337530 8.973299 3.766509 3.843644 2.512029 2.431932 4.890205 0.000000 4.076444 5.983661 5.144780 5.793664 6.361687 6.499966 7.151401 6.325110 7.520387 6.557631 5.026582 6.033663 8.131741 5.550400 2.766562 2.171871 4.505298 1.095954 7.683400 6.192000 4.310165 5.306685 8.001817 2.141253 2.648493 6.641588 8.337916 7.399201 6.960652 7.436747 9.063353 7.557540 8.484521 2.589355 3.161771 3.077899 2.523127 4.268312 1.758501 0.000000 4.471500 6.167284 5.347211 3.939105 2.888636 2.162803 3.321085 2.995038 3.598474 4.179589 4.317558 2.874762 4.168872 5.389570 5.888955 6.304892 6.181135 7.840192 1.076244 3.242808 7.329768 7.270354 2.239932 8.456352 9.372753 2.333921 3.220546 4.573332 4.412147 4.370639 4.912189 4.866756 3.623407 6.481128 6.288250 5.945975 6.111279 6.144127 8.261925 8.327968 0.000000 3.466805 6.550039 5.659979 2.740217 3.974416 2.142271 2.136714 4.476264 5.969356 5.026017 4.536093 2.740333 6.733154 5.390773 4.111011 3.423871 5.178092 4.726518 3.243131 1.077833 6.321764 7.017124 3.198001 5.582877 6.813781 4.114096 6.204782 6.547980 5.019104 5.959230 7.773475 6.814386 6.487549 4.901637 4.755013 2.836744 3.051110 4.528502 4.702498 5.438590 4.217999 0.000000 4.615502 3.271819 4.599278 5.379997 5.448457 6.860470 8.492768 5.719746 6.390520 4.748640 4.743953 5.713424 7.404242 3.286701 4.108377 4.536919 2.258074 4.701260 8.015361 7.275477 1.078534 2.179252 8.900265 5.758646 5.912188 6.579369 7.054209 5.782269 5.123881 5.355981 8.041271 7.050888 8.136731 3.111831 4.866599 5.595045 4.171263 2.761422 5.284170 3.861550 8.233990 6.774969 0.000000 5.066422 2.072797 3.816387 6.320772 5.344740 7.354667 9.231526 5.210026 5.198493 4.486507 4.434685 6.211023 6.032867 3.193940 4.989829 6.064514 3.303480 6.546743 8.164616 8.144989 2.242869 1.076626 9.245938 7.262326 7.209543 6.227028 5.890993 4.270396 5.207845 4.528447 6.355563 5.687845 6.997338 4.027827 5.452473 6.977497 5.926438 4.339452 7.381688 5.867316 8.057576 7.988122 2.742611 0.000000 5.606409 8.443420 6.944227 5.459710 5.170642 3.248399 2.153039 5.067642 5.915337 6.597060 5.909187 4.623384 6.029001 7.584271 6.742371 6.772635 8.060664 8.164803 2.198736 3.165881 9.188820 9.347998 1.078817 8.508997 9.552990 4.074898 5.781178 6.944115 6.771478 6.988268 6.853898 6.460580 5.183712 7.636836 6.915448 6.004859 6.788697 7.799368 8.401616 8.943162 2.758384 4.184852 9.925455 10.154116 0.000000 4.627671 7.931056 5.917876 6.938411 7.302332 6.636508 6.373084 6.892285 8.156221 8.055983 5.692310 6.828043 8.316151 7.458491 3.530119 2.866201 6.770851 2.205036 7.489091 5.932273 6.855083 7.575658 7.319935 1.089684 2.090356 6.731974 9.002420 8.381464 8.558715 8.887887 9.332008 7.655907 8.332008 4.177345 3.150063 2.657181 3.835819 6.505037 2.545185 3.091846 8.301296 5.357059 6.680478 8.096484 8.012751 0.000000 5.856951 8.413164 6.328120 8.648475 8.632903 8.481899 8.509325 7.998227 8.988959 9.178690 6.563752 8.474841 8.964501 8.315599 4.539603 4.489090 7.632007 3.506761 9.282762 8.020906 7.255784 7.781608 9.275365 2.112687 1.084198 8.011835 9.980061 9.002920 9.838838 9.871022 9.842697 8.091224 9.167277 4.753209 3.864790 4.696185 5.469709 7.636824 4.118346 3.729731 9.941577 7.522679 6.903195 7.996374 9.942569 2.430968 0.000000 5.332862 7.194526 5.689865 7.880616 7.944619 8.171579 8.626978 7.488457 8.454362 8.217783 5.990286 7.860546 8.681660 7.151606 3.892222 3.911994 6.323168 2.785195 9.144327 7.882127 5.757329 6.375849 9.373204 2.112365 1.086294 7.739613 9.433953 8.285589 8.835587 8.923777 9.527250 7.857833 9.064499 3.711862 3.552536 4.531918 4.682956 6.381714 3.526189 2.459112 9.732389 7.292388 5.255783 6.573432 10.182709 3.070141 1.848596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362179 0.2014958 0.1476879 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= 1.72D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.48D-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 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26566015894 -1165.33979404941 -0.074133890470 -1165.33970784659 0.000086202824 -1165.34009010219 -0.000382255603 -1165.34016957507 -0.000079472882 -1165.34017800477 -0.000008429697 -1165.34017855966 -0.000000554889 -1165.34017861580 -0.000000056143 -1165.34017862037 -0.000000004571 -1165.34017862127 -0.000000000900 -1165.34017862160 -0.000000000330 -1165.34017862139 0.000000000213 -1165.34017862 12 1.160150277014e+03 -7.440790541101e+03 2.753302452687e+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. PT23698.100S Sat Jan 22 09:12:19 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Single Point pefurazoate CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3401786 RMSD=2.582e-09 Dipole=-0.956116,-0.0086583,0.5125764 Quadrupole=-7.0965254,12.176224,-5.0796986,-2.4012762,4.2732279,6.2411084 PG=C01 [X(C18H23N3O4)] 0 0.4506644154 -0.6006050658 0.4906861 0 -3.438616128 0.1413914504 0.1363842096 0 -1.1008079514 -0.4840809764 2.1248219969 0 0.226398952 1.127033012 -2.4500130431 0 -0.5361718898 1.8501717737 -0.4078031571 0 1.7717720352 1.8813700976 -0.9446960472 0 3.984389314 1.6710052764 -0.8678577015 0 -0.3193717462 1.5633845699 1.0316344266 0 -1.2505853646 2.3666275047 1.943708405 0 -1.9227580641 1.7345126039 -0.915361766 0 -0.4020092057 0.0458872891 1.2990517205 0 0.438178425 1.5687703993 -1.3398130808 0 -0.7470862837 2.4146093435 3.3900027573 0 -2.5033778573 0.3612148095 -0.8419678569 0 0.4256703378 -2.0502466733 0.5216871195 0 1.2777043686 -2.5290952012 -0.6393828751 0 -2.2774279459 -0.7924384298 -1.5294419535 0 1.2981700181 -4.0652047846 -0.747926895 0 2.2467584676 2.9529737381 -0.1934678265 0 2.8771627514 1.1555535437 -1.3308038111 0 -3.1198448279 -1.789582226 -0.9381486591 0 -3.7971046733 -1.1688716896 0.0650224822 0 3.6032075444 2.8005142196 -0.1650013497 0 1.9667634697 -4.7315005471 0.4230672752 0 1.3867568999 -5.597175444 1.2509823442 0 0.7101836888 1.8354464932 1.2625468112 0 -1.3166129032 3.3818800717 1.5398775931 0 -2.2521788146 1.9318479813 1.9194235809 0 -1.9058404289 2.0760784416 -1.9483321975 0 -2.5507194093 2.4160323062 -0.3428361598 0 -1.421062015 3.0117807606 4.0086642631 0 -0.6976328678 1.4127217009 3.8189099795 0 0.2482672694 2.866690656 3.448635318 0 -0.6121704488 -2.378183594 0.4269892776 0 0.8064916926 -2.3900686628 1.4867376835 0 2.2972793494 -2.1476380894 -0.5189148311 0 0.8817043859 -2.0980478975 -1.5637106654 0 -1.5809523143 -0.8992229124 -2.345003814 0 1.8334310676 -4.3336671984 -1.666263739 0 0.2754734137 -4.4434349426 -0.8581514205 0 1.5887757822 3.7131973346 0.190485468 0 2.775441727 0.2659148754 -1.9307370626 0 -3.211593487 -2.8254326576 -1.2242105332 0 -4.5267144787 -1.499537965 0.7843649576 0 4.3312743636 3.4415438926 0.3070642979 0 3.0080615226 -4.4561885053 0.5883310721 0 1.9258139398 -6.0412994033 2.0802326545 0 0.3494855789 -5.8945475094 1.1257901258