Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF285 gas EM64L-G16RevC.01 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045906/Gau-2464.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045906/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF285/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 CONF285 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 1.3265 1.4291 1.3525 1.3423 1.1977 1.2043 1.4648 1.4626 1.3686 1.4115 1.3793 1.3654 1.2947 1.3688 1.5231 1.5323 1.0935 1.5211 1.0908 1.0906 1.4903 1.0879 1.0907 1.0893 1.0915 1.0907 1.3563 1.5142 1.0933 1.0926 1.5312 1.0933 1.0934 1.4254 1.0771 1.4974 1.092 1.0954 1.3584 1.0761 1.0783 1.3538 1.0773 1.077 1.0781 1.3261 1.0864 1.0814 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.4013 107.8075 116.9527 120.7238 114.9111 128.9443 124.3655 106.5291 105.6536 113.2671 111.0207 107.7753 112.1378 106.9459 105.1793 112.7466 111.1113 107.1638 110.9428 109.4352 105.0703 115.4773 107.5417 108.1144 109.4721 109.4117 106.4346 124.8837 109.8487 125.2123 124.9365 119.8611 115.1364 110.6107 111.361 112.5236 107.1598 107.4434 107.4956 117.1965 109.6389 133.1605 107.2628 109.4001 109.44 110.8986 111.8441 107.9732 112.6075 109.854 108.7624 109.3281 108.9984 107.1351 106.2993 125.7305 127.9693 113.7601 108.6024 108.9659 109.4092 109.5149 106.3179 105.1487 122.4893 132.2675 111.9006 121.6898 126.3997 105.9242 127.5728 126.501 110.328 116.6574 133.0144 110.7541 121.5835 127.6587 124.6079 116.8605 118.5308 121.7241 121.7449 116.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6.9319 -175.6589 173.1373 52.7752 -65.338 -178.8998 0.4627 -0.4333 179.7122 -52.2783 74.9272 -170.3792 159.3032 -73.4913 41.2023 -63.8826 173.5779 59.0209 86.3563 -36.1833 -150.7402 140.8072 -42.164 -8.2145 168.8143 138.2767 -38.9148 -36.4719 146.3367 -176.0141 0.8483 -0.5341 176.3283 176.8708 -4.2039 1.1292 -179.9455 -1.2128 179.9234 0.8527 -178.5017 -58.0045 67.2592 -178.4763 175.3782 -59.358 54.9064 60.5771 -174.1591 -59.8947 47.236 -135.3653 175.0569 -7.5444 -69.0677 108.331 -178.9143 -59.8654 60.9089 55.7305 174.7795 -64.4463 -59.7534 59.2955 -179.9302 101.5124 -77.6645 -136.9812 43.8419 -20.7008 160.1223 -0.3129 -179.9771 178.9098 -0.7544 -173.8781 64.012 -52.9554 -54.473 -176.5828 66.4498 66.1187 -55.9911 -172.9585 -62.4665 175.4419 60.0287 59.9399 -62.1517 -177.5649 176.7459 54.6543 -60.759 0.0481 179.557 179.7024 -0.7888 -110.7181 68.9465 10.9265 -169.4089 127.0893 -53.2461 -0.1776 179.1277 -176.6008 2.7046 0.2365 -179.9413 -179.2792 0.543 179.3157 -0.7323 -0.3438 179.6083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2374.3876784029 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= 1.42D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 39 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00274 0.00358 0.00448 0.00507 0.00548 0.00678 0.00767 0.01079 0.01360 0.01510 0.01726 0.01748 0.01796 0.02062 0.02170 0.02276 0.02360 0.02437 0.02509 0.02551 0.02603 0.02641 0.02765 0.03025 0.03053 0.03071 0.03259 0.03644 0.03758 0.04018 0.04420 0.04883 0.04910 0.05090 0.05286 0.05401 0.05462 0.05496 0.05583 0.05657 0.05843 0.05945 0.06135 0.07137 0.07620 0.08435 0.08451 0.09590 0.10223 0.11359 0.12207 0.12291 0.13015 0.13499 0.13606 0.15050 0.15402 0.15906 0.15951 0.15979 0.15995 0.15999 0.16000 0.16002 0.16006 0.16040 0.16131 0.19786 0.20773 0.21100 0.21625 0.21781 0.22009 0.22173 0.22317 0.22500 0.23213 0.23605 0.23654 0.23853 0.24358 0.24932 0.25108 0.27270 0.27642 0.29262 0.29679 0.30238 0.30463 0.31004 0.32308 0.32715 0.33332 0.33895 0.34183 0.34269 0.34434 0.34490 0.34533 0.34597 0.34605 0.34658 0.34743 0.34815 0.34858 0.34905 0.35111 0.35239 0.35552 0.35706 0.35835 0.36228 0.36299 0.36320 0.36370 0.36529 0.36579 0.37806 0.38951 0.40124 0.42683 0.44595 0.46199 0.46808 0.47991 0.49424 0.50658 0.52176 0.52953 0.53750 0.54896 0.58633 0.60773 0.60906 0.64663 1.00532 1.02702 -2.91641115e-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 2.52814 2.74140 2.59342 2.57819 2.27761 2.29142 2.79544 2.79940 2.59673 2.70242 2.63036 2.60198 2.46965 2.61258 2.89623 2.91167 2.06218 2.89006 2.06499 2.06213 2.81441 2.05500 2.05852 2.06420 2.06824 2.06586 2.56849 2.86791 2.06480 2.06329 2.91281 2.06791 2.06607 2.71079 2.03656 2.84365 2.06747 2.07518 2.58149 2.03374 2.03742 2.56879 2.03817 2.03505 2.03870 2.51538 2.05734 2.04887 2.05298 2.04661 1.87097 2.06347 2.12876 1.99124 2.25744 2.16350 1.85805 1.84310 1.97844 1.97546 1.87069 1.94436 1.87323 1.80885 1.96868 1.91862 1.86045 1.94258 1.92683 1.84061 2.00342 1.86698 1.88516 1.90128 1.91659 1.88676 2.17773 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0.00003 0.00004 0.00007 0.00006 0.00007 -0.00011 -0.00007 -0.00013 -0.00009 0.00042 0.00038 0.00013 0.00009 -0.00027 -0.00038 -0.00001 -0.00013 0.00030 0.00023 0.00006 -0.00001 -0.00008 -0.00001 0.00007 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00018 0.00010 0.00017 0.00008 0.00017 0.00009 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 -0.00018 -0.00020 -0.00016 -0.00018 -0.00017 -0.00019 -0.00009 -0.00002 -0.00008 -0.00000 0.00011 0.00010 0.00009 0.00015 0.00014 0.00013 0.00011 0.00010 0.00009 0.00019 0.00019 0.00020 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 0.00010 0.00006 0.00002 -0.00002 0.00020 0.00019 0.00019 0.00018 0.00020 0.00019 -0.00003 0.00002 0.00011 0.00015 -0.00007 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 2.52817 2.74140 2.59340 2.57818 2.27762 2.29143 2.79545 2.79940 2.59672 2.70241 2.63035 2.60200 2.46965 2.61258 2.89619 2.91169 2.06218 2.89005 2.06499 2.06213 2.81442 2.05500 2.05852 2.06421 2.06824 2.06586 2.56849 2.86790 2.06480 2.06330 2.91281 2.06790 2.06607 2.71079 2.03656 2.84365 2.06747 2.07518 2.58149 2.03374 2.03742 2.56879 2.03817 2.03504 2.03870 2.51538 2.05734 2.04888 2.05299 2.04659 1.87096 2.06346 2.12877 1.99125 2.25748 2.16349 1.85804 1.84309 1.97842 1.97548 1.87069 1.94436 1.87324 1.80885 1.96869 1.91863 1.86043 1.94257 1.92684 1.84061 2.00343 1.86700 1.88514 1.90128 1.91659 1.88675 2.17770 1.93760 2.16591 2.17517 2.08941 2.01814 1.93157 1.93725 1.95394 1.87769 1.88317 1.87725 2.03025 1.91652 2.33459 1.86313 1.88908 1.89331 1.95043 1.97159 1.89376 1.96965 1.90807 1.88437 1.91495 1.90907 1.87516 1.85882 2.18734 2.23647 1.98962 1.89520 1.89435 1.91023 1.90816 1.86195 1.83794 2.12640 2.31754 1.95258 2.11294 2.21755 1.85575 2.22425 2.20318 1.92271 2.02407 2.33632 1.93280 2.11961 2.23068 2.17817 2.03301 2.07198 2.12477 2.12014 2.03827 0.05318 3.12938 3.07470 0.97263 -1.07890 -3.08372 0.00194 -0.00410 -3.13387 -0.87636 1.35985 -2.93997 2.75778 -1.28920 0.69417 -1.23251 2.93930 0.91197 1.45413 -0.65725 -2.68458 2.58236 -0.59215 -0.08531 3.02337 2.33337 -0.77704 -0.69651 2.47626 -3.05774 0.03555 -0.01272 3.08058 3.07513 -0.08187 0.02355 -3.13345 -0.02375 3.13438 0.01520 -3.11314 -1.02566 1.15352 3.14011 3.00532 -1.09868 0.88790 1.03648 -3.06752 -1.08094 0.51970 -2.68676 2.77346 -0.43300 -1.50073 1.57599 -3.13735 -1.05371 1.04426 0.97977 3.06340 -1.12181 -1.05807 1.02556 3.12353 1.46220 -1.60650 -2.72851 0.48597 -0.66529 2.54920 0.00081 -3.10728 3.07297 -0.03512 -3.02020 1.12674 -0.90811 -0.95793 -3.09417 1.15417 1.18352 -0.95272 -2.98756 -1.09417 3.05464 1.03692 1.03821 -1.09616 -3.11389 3.09103 0.95666 -1.06107 -0.00324 3.13458 3.10359 -0.04177 -1.97112 1.16304 0.15498 -2.99405 2.18859 -0.96044 -0.00113 3.12615 -3.08681 0.04047 0.00455 3.13139 -3.13334 -0.00650 3.13112 -0.01126 -0.00288 3.13792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.001292 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.398320e-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 1.3378 1.4507 1.3724 1.3643 1.2053 1.2126 1.4793 1.4814 1.3741 1.4301 1.3919 1.3769 1.3069 1.3825 1.5326 1.5408 1.0913 1.5294 1.0927 1.0912 1.4893 1.0875 1.0893 1.0923 1.0945 1.0932 1.3592 1.5176 1.0926 1.0918 1.5414 1.0943 1.0933 1.4345 1.0777 1.5048 1.0941 1.0981 1.3661 1.0762 1.0782 1.3593 1.0786 1.0769 1.0788 1.3311 1.0887 1.0842 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.2624 107.1984 118.228 121.9688 114.0896 129.3417 123.9596 106.4584 105.6019 113.356 113.1857 107.1829 111.4034 107.3282 103.6392 112.7973 109.9288 106.5958 111.3019 110.3993 105.459 114.7874 106.9702 108.0118 108.9355 109.8124 108.1033 124.7748 111.0154 124.0966 124.6286 119.7146 115.6303 110.6714 110.9954 111.9524 107.5842 107.8979 107.5588 116.3251 109.8077 133.7624 106.7486 108.235 108.4792 111.7512 112.9638 108.5064 112.8522 109.3233 107.9676 109.7191 109.3821 107.4385 106.5031 125.3247 128.1403 113.9968 108.5877 108.5388 109.4478 109.3295 106.6815 105.306 121.8342 132.7856 111.8745 121.0627 127.056 106.3271 127.439 126.2336 110.163 115.9701 133.8622 110.7411 121.445 127.8088 124.7994 116.4832 118.716 121.7404 121.4751 116.7845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.0457 179.3034 176.1997 55.7618 -61.7844 -176.6864 0.1082 -0.2361 -179.5582 -50.21 77.9154 -168.4468 158.0124 -73.8622 39.7756 -70.6198 168.4074 52.2497 83.3116 -37.6612 -153.8189 147.9643 -33.9238 -4.8804 173.2316 133.6682 -44.543 -39.9144 141.8743 -175.1805 2.0591 -0.7277 176.5119 176.1749 -4.7041 1.3462 -179.5328 -1.3566 179.5869 0.8672 -178.3712 -58.7668 66.0919 179.9146 172.1918 -62.9495 50.8731 59.3858 -175.7555 -61.9328 29.7664 -153.9456 158.898 -24.814 -85.9956 90.2924 -179.7601 -60.3765 59.8275 56.1333 175.5169 -64.2791 -60.626 58.7576 178.9617 83.7885 -92.0342 -156.3228 27.8545 -38.1082 146.069 0.0517 -178.0331 176.0726 -2.0122 -173.051 64.5519 -52.0358 -54.8935 -177.2906 66.1217 67.8049 -54.5922 -171.1799 -62.7023 175.0072 59.3998 59.4726 -62.8178 -178.4252 177.0905 54.8001 -60.8073 -0.1918 179.5948 177.8214 -2.3921 -112.9482 66.6261 8.8688 -171.5569 125.3857 -55.04 -0.0632 179.1143 -176.8672 2.3103 0.2647 179.4194 -179.5252 -0.3705 179.4005 -0.6448 -0.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0600532824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.787553 0.000000 2.238550 3.191694 0.000000 3.314363 4.554328 5.040964 0.000000 2.720339 3.364394 3.504935 2.282787 0.000000 3.169920 5.531106 4.780634 2.266137 2.346660 0.000000 4.491228 7.567890 6.207250 4.082568 4.506873 2.204449 0.000000 2.342586 3.473575 2.428755 3.516282 1.464784 2.865816 4.665475 0.000000 3.686566 3.552345 2.834290 4.767499 2.495588 4.168120 5.920103 1.523090 0.000000 3.495910 2.427506 3.913612 2.700763 1.462618 3.660199 5.854839 2.495389 2.979063 0.000000 1.326454 3.182520 1.197688 3.920438 2.470587 3.600741 5.133582 1.532312 2.535101 3.153423 0.000000 2.775505 4.337130 4.308236 1.204257 1.368633 1.411536 3.548622 2.463169 3.751124 2.387208 3.136508 0.000000 4.876423 4.646477 4.337990 5.169369 3.002253 4.374538 6.053819 2.534785 1.521099 3.490910 3.896210 4.131916 0.000000 3.256159 1.352482 3.505956 3.255372 2.497125 4.523809 6.601897 3.102898 3.636787 1.490335 3.020339 3.212789 4.563740 0.000000 1.429142 4.288510 2.708502 4.256586 4.057133 4.400420 5.396593 3.695157 4.894221 4.579706 2.367546 4.006279 6.200965 3.929773 0.000000 2.370562 5.274629 4.177918 4.081511 4.667686 4.465916 5.135642 4.671253 6.043621 5.205936 3.619331 4.168603 7.197557 4.618963 1.514190 0.000000 3.370224 2.213982 4.062290 3.300836 3.383742 4.934923 6.830305 4.039485 4.831893 2.612647 3.592249 3.638021 5.828350 1.356280 3.615304 3.977848 0.000000 3.752596 6.160598 5.178742 5.420140 6.107541 5.978514 6.483652 6.081388 7.369303 6.476902 4.875436 5.643993 8.608772 5.655672 2.533718 1.531158 4.780173 0.000000 4.100790 6.272309 5.282937 3.492491 2.965887 1.379303 2.244182 3.151979 4.105336 4.339146 4.204134 2.518424 3.929935 5.416139 5.407874 5.649857 6.051838 7.166754 0.000000 3.536842 6.494814 5.455509 2.864745 3.573215 1.365428 1.294747 3.952248 5.348413 4.817506 4.315079 2.456153 5.659082 5.454482 4.457693 4.145777 5.587144 5.556228 2.199659 0.000000 3.971602 2.212904 4.110889 4.681819 4.500248 6.138805 7.952603 4.819616 5.407560 3.705742 4.045394 4.917692 6.581774 2.226298 3.817932 4.367369 1.425399 4.812789 7.214420 6.739505 0.000000 4.163442 1.342301 3.589605 5.236405 4.434559 6.388757 8.301770 4.491190 4.713263 3.570950 3.794176 5.199102 5.924030 2.177470 4.210927 5.127245 2.218843 5.696790 7.272001 7.172081 1.353752 0.000000 4.775077 7.453032 6.114510 4.362708 4.214232 2.174139 1.368753 4.262188 5.262779 5.613216 5.073150 3.559309 5.124274 6.582124 5.910487 5.957377 7.072738 7.400256 1.358369 2.122782 8.211189 8.360271 0.000000 4.396560 7.027989 5.461342 6.617511 7.012529 6.789504 7.020587 6.703617 7.906940 7.515123 5.375564 6.648628 9.211672 6.711029 3.072558 2.536555 5.980503 1.497381 7.826292 6.293285 5.851486 6.534347 7.921155 0.000000 5.470322 8.325018 6.625251 7.520345 8.063550 7.536469 7.406717 7.755114 9.002939 8.670226 6.496358 7.571207 10.253654 7.949283 4.251082 3.529811 7.205580 2.501228 8.521760 6.838137 7.138608 7.856056 8.421232 1.326075 0.000000 2.622576 4.556143 3.002824 3.791432 2.078264 2.434797 3.875219 1.093460 2.118089 3.394120 2.102634 2.619953 2.743155 4.111875 3.984733 4.831439 4.932077 6.292462 2.401337 3.410347 5.763588 5.520903 3.357598 6.794643 7.714217 0.000000 3.982690 2.753192 2.842884 5.018477 2.830294 4.880083 6.781326 2.169424 1.090786 2.761297 2.791921 4.181169 2.165564 3.145779 5.031715 6.237286 4.408994 7.454483 5.005884 6.069930 4.809531 3.939391 6.216878 8.053259 9.234168 3.039903 0.000000 3.940396 4.165213 2.653242 5.606818 3.402007 4.758721 6.239635 2.118868 1.090603 3.987452 2.695851 4.544746 2.146424 4.439820 5.007419 6.282765 5.543714 7.538542 4.586403 5.801876 5.942867 5.167389 5.572163 7.873575 8.929731 2.401632 1.731427 0.000000 4.212603 3.226416 4.943882 2.404557 2.069281 3.797424 5.965024 3.390694 3.933422 1.087894 4.103412 2.478094 4.165209 2.117910 5.250034 5.615847 2.880888 6.862950 4.531637 4.897817 4.137378 4.234986 5.776434 8.031155 9.138930 4.135576 3.767003 4.979562 0.000000 4.240916 2.509154 4.147162 3.704931 2.078659 4.351382 6.531269 2.732299 2.612854 1.090686 3.588717 3.242915 2.903654 2.119237 5.355175 6.148320 3.418003 7.408280 4.751924 5.613697 4.275928 3.814943 6.088226 8.363673 9.545154 3.653971 2.202902 3.658914 1.744853 0.000000 5.785293 5.093524 4.913938 6.189595 4.005455 5.461943 7.090662 3.477621 2.160316 4.267514 4.689033 5.190463 1.089336 5.237808 7.043577 8.133356 6.557229 9.499199 4.957169 6.740105 7.177550 6.358639 6.102916 10.052148 11.120525 3.727444 2.484380 2.486410 4.940292 3.481679 0.000000 5.055123 5.526321 4.736874 5.360842 3.359284 4.114552 5.479307 2.803698 2.171345 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1.076211 3.242064 7.413783 7.210439 2.240898 8.579244 9.354551 2.323716 4.602812 4.194596 4.436812 4.471323 4.223183 2.605019 3.142299 6.662984 6.167973 6.171569 6.488783 6.452209 8.563508 8.558699 0.000000 3.512370 6.085999 5.484105 2.791341 3.939135 2.142489 2.137407 4.426279 5.932656 4.983567 4.444978 2.745988 6.466881 5.257203 4.156568 3.703805 5.259902 5.006096 3.243158 1.078156 6.135383 6.550824 3.197851 5.572925 6.019894 4.107006 6.477523 6.399855 5.037414 5.924407 7.553531 6.276134 6.295848 5.150087 4.441729 2.863443 3.722424 4.972394 5.117054 5.827229 4.217768 0.000000 4.535281 3.272929 5.587255 5.338692 5.502712 6.868804 8.468972 5.951267 6.645839 4.744318 5.189588 5.719890 7.803350 3.285654 4.250837 4.032184 2.258790 4.265737 8.088401 7.219398 1.078554 2.178139 8.946524 5.630727 6.742630 6.834284 6.054245 7.166163 5.066424 5.349784 8.421162 8.520265 7.596452 3.663583 5.266557 4.983434 3.260452 2.755978 4.486710 3.594374 8.353826 6.647781 0.000000 4.186667 2.075533 4.002419 6.105354 5.155941 6.980291 8.702453 4.996414 5.170528 4.483507 4.119370 5.943035 6.500635 3.196825 4.041229 4.770555 3.306037 5.199827 7.884420 7.613039 2.244160 1.076900 8.855467 6.127182 7.438488 5.976608 4.396024 5.418091 5.271322 4.618318 6.874281 7.309394 6.604585 3.088261 4.792501 5.762607 4.445073 4.339857 5.913700 4.468463 7.920497 7.366511 2.744666 0.000000 5.833587 8.178057 6.564249 5.435293 5.204690 3.248483 2.152073 5.074363 5.966156 6.632516 5.813479 4.625387 5.759139 7.590192 6.850106 7.176390 8.243565 8.526362 2.199306 3.165914 9.200475 9.120308 1.078836 8.675028 9.103662 4.070238 6.971761 6.141978 6.799658 7.055800 6.668830 4.914718 5.862823 7.771054 6.690852 6.441397 7.407227 8.207357 8.926111 9.280138 2.759355 4.184837 9.993716 9.786031 0.000000 4.319256 6.382729 4.903626 7.128966 7.003679 6.920273 7.104281 6.499961 7.561335 7.533848 5.058535 6.887464 8.948922 6.700875 2.931510 2.948416 6.442942 2.216030 7.819291 6.491683 5.896741 5.873389 7.893064 1.088696 2.085562 6.639312 7.654132 7.389701 8.227136 8.209535 9.713385 9.084773 9.303411 3.112807 2.449521 3.299369 3.937179 6.852645 3.089743 2.531080 8.495850 5.959515 5.865614 5.858612 8.650516 0.000000 6.217187 8.601348 7.092357 8.476710 8.786755 8.151374 7.734977 8.407892 9.618395 9.451181 7.107590 8.367579 10.896194 8.708991 4.977005 4.467502 8.293671 3.503523 9.023762 7.349993 7.877836 8.090206 8.767120 2.113228 1.084218 8.350537 9.839294 9.462563 10.002370 10.240988 11.742222 10.884045 11.206695 5.398123 4.463706 4.339976 5.421277 8.468773 3.715213 4.143965 9.871515 6.695022 7.701290 8.168039 9.417920 2.424763 0.000000 6.005515 8.244820 7.387121 7.631401 8.376023 7.707642 7.418412 8.312405 9.646307 8.907993 7.135408 7.777353 10.859487 8.117321 4.860323 3.831923 7.472201 2.774412 8.768865 6.848999 7.164071 7.675208 8.582080 2.112367 1.086393 8.343543 9.807476 9.699556 9.289259 9.814293 11.776099 10.912981 10.990577 5.336166 4.724575 3.650046 4.542150 7.447352 2.442661 3.566430 9.660346 5.994917 6.871245 7.937810 9.351381 3.066372 1.848614 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548076 0.1946648 0.1432834 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.1076145024 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 -0.0591073812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.3934605648 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 -0.0607904208 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.2077732367 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 -0.0588230503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.8166730467 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 -0.0581789023 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.0492839629 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 -0.0588709106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.9904996318 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 -0.0596312199 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.3999112873 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 -0.0595782721 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.8967992543 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 -0.0596186981 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.2067541195 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 -0.0596522143 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.9714583421 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 -0.0596951943 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.7807646257 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 -0.0596715112 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.9351091822 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 -0.0596727076 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.1324083707 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 -0.0596798126 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2708492173 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 -0.0596648916 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2379.9478309927 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 -0.0615002451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.4044715237 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 -0.0597265599 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.5758178386 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 -0.0596793321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.4668383611 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 -0.0596764792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.9960572500 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 -0.0599205089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.9914369478 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 -0.0603329283 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.5990654476 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 -0.0598314329 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.1067080772 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 -0.0597814205 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.9584459903 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 -0.0598262341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2371.0006573354 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 -0.0611072299 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.0330770558 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 -0.0597134903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1652125680 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 -0.0597806316 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.6750903721 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 -0.0596787268 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.9442709765 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 -0.0589959643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.5752986776 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 -0.0594970151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.2125036933 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 -0.0592463095 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.9577128410 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 -0.0594377826 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1803316400 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 -0.0594483373 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.4643987272 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 -0.0594532269 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7010947356 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 -0.0594417547 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1152567241 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 -0.0595019937 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.0688319316 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 -0.0595034787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1825232813 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 -0.0595127135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.2016702028 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 -0.0595142092 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= 1.74D-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 -1164.54687418624 -1164.72314524084 -0.176271054602 -1165.12247234469 -0.399327103856 -1165.22496058087 -0.102488236175 -1165.25459258577 -0.029632004898 -1165.25556850564 -0.000975919873 -1165.25570942311 -0.000140917469 -1165.25572428894 -0.000014865836 -1165.25572535370 -0.000001064755 -1165.25572556652 -0.000000212822 -1165.25572558410 -0.000000017579 -1165.25572558596 -0.000000001865 -1165.25572558598 -0.000000000015 -1165.25572558608 -0.000000000101 -1165.25572558613 -0.000000000054 -1165.25572558612 0.000000000019 -1165.25572559 16 1.161158141463e+03 -7.465571680925e+03 2.764830188755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.60157156e-01 -1.16552389e+00 2.82083827e-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 0.007240254 0.002631797 -0.008499997 -0.005186273 0.011245351 0.013375689 -0.007343161 -0.006263155 0.009653997 -0.003222695 -0.005469598 -0.014707016 0.000811447 0.003892875 -0.000413572 -0.003528648 -0.000353291 0.000260159 0.015189717 -0.002964525 0.000116597 0.002853037 0.002188921 0.007096249 -0.002639361 0.000008572 0.003858528 -0.008517132 0.003868386 -0.003370081 0.000646773 0.006672162 0.001849538 -0.000660409 0.002874988 0.003269512 -0.000034090 0.004159955 0.000174072 0.007269969 0.007126042 -0.007866991 -0.000081345 -0.010599295 0.000806865 0.001109877 0.002500576 -0.002685781 0.004049048 -0.002770128 -0.007081125 -0.000609837 -0.002221454 -0.002640456 -0.003449867 0.009813930 0.005791129 -0.001181946 -0.013450573 -0.009195794 0.000656522 -0.006524680 -0.004219893 -0.009465800 -0.011764775 0.004886576 0.005937859 0.009335841 0.007118581 -0.002236438 -0.000441462 0.001595103 0.003762876 -0.002623160 0.000467476 -0.000761023 -0.001592106 -0.001331401 -0.000409742 -0.001511227 -0.001225030 0.000390843 -0.001612437 0.000728540 0.001849012 -0.000922263 -0.000764737 -0.000518800 -0.001546253 0.000679590 -0.001493373 0.000881224 0.001412292 0.001962264 0.000270637 0.000318609 -0.000096619 -0.000065344 -0.001901475 -0.000990015 0.001909162 0.000492652 -0.000301071 0.001501916 0.000860707 0.000588177 0.000954683 0.000791162 -0.000770306 0.001348398 0.000183778 0.000906569 0.000809663 0.000101735 0.000939337 -0.000325471 -0.001189157 -0.001862481 -0.000240287 0.000156810 -0.000544235 -0.000825357 -0.000373553 -0.001398744 0.000239916 -0.000077440 -0.000094544 -0.000790390 -0.000132674 0.000178723 0.000617106 0.000412984 0.000481783 0.000584278 0.000274679 -0.001002484 0.000380571 0.001167224 0.000713792 -0.001064732 0.001672819 0.000862558 0.000125014 -0.001897483 0.015189717 0.004422169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25939334157 -1165.25939452020 -0.000001178628 -1165.25939452565 -0.000000005451 -1165.25939453628 -0.000000010628 -1165.25939453726 -0.000000000977 -1165.25939453742 -0.000000000166 -1165.25939453748 -0.000000000057 -1165.25939453767 -0.000000000191 -1165.25939453741 0.000000000259 -1165.25939454 9 1.160498817876e+03 -7.444789201645e+03 2.754888833238e+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) PT199284.500S Mon Jan 24 03:59:25 2022 -1.27495083e-01 -1.37248890e+00 1.81912954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2593945 2.259E-9 6.542E-6 -8.1508262,12.6705286,-4.5197024,-2.5821966,3.9208951,7.8527407 C01 [X(C18H23N3O4)] -1.3690203 0.0180488 0.2419311 0.000021601 -0.000024440 -0.000015783 0.000014902 0.000012094 -0.000009489 0.000002875 -0.000005535 0.000000767 -0.000001073 -0.000007177 -0.000007276 -0.000005641 0.000001543 -0.000005312 -0.000007214 0.000006015 -0.000002375 0.000005134 -0.000006228 0.000009933 -0.000003927 0.000000834 0.000007439 0.000004270 -0.000005016 -0.000007775 0.000006098 0.000003668 0.000002721 -0.000023947 0.000021787 0.000019011 0.000000227 0.000006286 0.000013908 0.000001779 -0.000001114 -0.000001734 -0.000008053 -0.000016059 0.000022167 -0.000002403 0.000014386 -0.000009396 0.000000841 -0.000002005 0.000000789 -0.000007182 0.000007324 -0.000010082 0.000002210 0.000000099 0.000002828 -0.000002846 -0.000006489 0.000006379 0.000001816 0.000004429 -0.000011466 0.000007849 -0.000004093 0.000000724 -0.000008840 -0.000003097 -0.000001112 -0.000002462 0.000003814 -0.000006717 -0.000000317 0.000000388 -0.000001510 0.000002220 0.000001095 0.000001438 0.000004180 0.000002588 -0.000001790 -0.000000043 0.000000912 -0.000001037 0.000001117 -0.000000759 0.000000887 -0.000001735 -0.000002327 -0.000001452 -0.000001628 0.000000720 -0.000000934 -0.000002075 0.000000196 0.000000460 -0.000001238 0.000000833 -0.000001101 -0.000001489 0.000000005 -0.000000995 0.000001119 -0.000002900 0.000005842 0.000002056 -0.000001746 0.000002747 -0.000000721 -0.000001107 -0.000000874 -0.000000168 0.000000487 0.000001969 -0.000001754 -0.000003086 -0.000000436 0.000001212 0.000000194 -0.000000191 0.000000455 0.000000432 0.000000538 -0.000001541 0.000002918 -0.000004806 0.000000056 0.000002191 -0.000001079 0.000002450 -0.000003035 0.000002793 -0.000001189 0.000000161 -0.000000987 -0.000000833 0.000000007 -0.000000229 0.000000543 -0.000000138 0.000001288 0.000001684 0.000000559 0.000000846 0.000001628 0.000000384 0.000000464 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 CONF285 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 CONF285 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/CONF285/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 1.3378 1.4507 1.3724 1.3643 1.2053 1.2126 1.4793 1.4814 1.3741 1.4301 1.3919 1.3769 1.3069 1.3825 1.5326 1.5408 1.0913 1.5294 1.0927 1.0912 1.4893 1.0875 1.0893 1.0923 1.0945 1.0932 1.3592 1.5176 1.0926 1.0918 1.5414 1.0943 1.0933 1.4345 1.0777 1.5048 1.0941 1.0981 1.3661 1.0762 1.0782 1.3593 1.0786 1.0769 1.0788 1.3311 1.0887 1.0842 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.2624 107.1984 118.228 121.9688 114.0896 129.3417 123.9596 106.4584 105.6019 113.356 113.1857 107.1829 111.4034 107.3282 103.6392 112.7973 109.9288 106.5958 111.3019 110.3993 105.459 114.7874 106.9702 108.0118 108.9355 109.8124 108.1033 124.7748 111.0154 124.0966 124.6286 119.7146 115.6303 110.6714 110.9954 111.9524 107.5842 107.8979 107.5588 116.3251 109.8077 133.7624 106.7486 108.235 108.4792 111.7512 112.9638 108.5064 112.8522 109.3233 107.9676 109.7191 109.3821 107.4385 106.5031 125.3247 128.1403 113.9968 108.5877 108.5388 109.4478 109.3295 106.6815 105.306 121.8342 132.7856 111.8745 121.0627 127.056 106.3271 127.439 126.2336 110.163 115.9701 133.8622 110.7411 121.445 127.8088 124.7994 116.4832 118.716 121.7404 121.4751 116.7845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.0457 179.3034 176.1997 55.7618 -61.7844 -176.6864 0.1082 -0.2361 -179.5582 -50.21 77.9154 -168.4468 158.0124 -73.8622 39.7756 -70.6198 168.4074 52.2497 83.3116 -37.6612 -153.8189 147.9643 -33.9238 -4.8804 173.2316 133.6682 -44.543 -39.9144 141.8743 -175.1805 2.0591 -0.7277 176.5119 176.1749 -4.7041 1.3462 -179.5328 -1.3566 179.5869 0.8672 -178.3712 -58.7668 66.0919 179.9146 172.1918 -62.9495 50.8731 59.3858 -175.7555 -61.9328 29.7664 -153.9456 158.898 -24.814 -85.9956 90.2924 -179.7601 -60.3765 59.8275 56.1333 175.5169 -64.2791 -60.626 58.7576 178.9617 83.7885 -92.0342 -156.3228 27.8545 -38.1082 146.069 0.0517 -178.0331 176.0726 -2.0122 -173.051 64.5519 -52.0358 -54.8935 -177.2906 66.1217 67.8049 -54.5922 -171.1799 -62.7023 175.0072 59.3998 59.4726 -62.8178 -178.4252 177.0905 54.8001 -60.8073 -0.1918 179.5948 177.8214 -2.3921 -112.9482 66.6261 8.8688 -171.5569 125.3857 -55.04 -0.0632 179.1143 -176.8672 2.3103 0.2647 179.4194 -179.5252 -0.3705 179.4005 -0.6448 -0.165 179.7897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00160 0.00179 0.00196 0.00243 0.00306 0.00341 0.00448 0.00519 0.00600 0.00720 0.00907 0.01038 0.01206 0.01264 0.01294 0.01462 0.01925 0.01927 0.02046 0.02267 0.02426 0.02827 0.02890 0.03102 0.03565 0.03883 0.03887 0.03946 0.03994 0.04229 0.04418 0.04451 0.04532 0.04615 0.04725 0.04794 0.04981 0.05163 0.05422 0.05541 0.05620 0.05843 0.05943 0.06250 0.06443 0.06929 0.07063 0.07276 0.07925 0.09014 0.09104 0.09582 0.09899 0.10007 0.10362 0.10606 0.10607 0.10620 0.11157 0.11325 0.11418 0.12108 0.12194 0.12908 0.13433 0.14286 0.14328 0.14743 0.15667 0.16030 0.17063 0.18304 0.18397 0.19687 0.19908 0.20559 0.20912 0.21570 0.21784 0.22256 0.22395 0.23398 0.24078 0.24188 0.24471 0.24563 0.26156 0.27922 0.28122 0.28546 0.29672 0.30748 0.30866 0.31174 0.32021 0.32385 0.32598 0.32662 0.32814 0.32932 0.32981 0.33241 0.33338 0.33444 0.33535 0.33899 0.34050 0.34190 0.34374 0.34643 0.34658 0.35060 0.35201 0.35353 0.35625 0.35701 0.36847 0.37100 0.37147 0.37334 0.37514 0.37570 0.37863 0.39017 0.39445 0.42916 0.43118 0.44586 0.44741 0.46027 0.46448 0.51263 0.54371 0.57145 0.58033 0.62372 0.83118 0.86445 Angle between quadratic step and forces= 73.69 degrees. 1 2 0.00049679 0.00000017 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52814 2.74140 2.59342 2.57819 2.27761 2.29142 2.79544 2.79940 2.59673 2.70242 2.63036 2.60198 2.46965 2.61258 2.89623 2.91167 2.06218 2.89006 2.06499 2.06213 2.81441 2.05500 2.05852 2.06420 2.06824 2.06586 2.56849 2.86791 2.06480 2.06329 2.91281 2.06791 2.06607 2.71079 2.03656 2.84365 2.06747 2.07518 2.58149 2.03374 2.03742 2.56879 2.03817 2.03505 2.03870 2.51538 2.05734 2.04887 2.05298 2.04661 1.87097 2.06347 2.12876 1.99124 2.25744 2.16350 1.85805 1.84310 1.97844 1.97546 1.87069 1.94436 1.87323 1.80885 1.96868 1.91862 1.86045 1.94258 1.92683 1.84061 2.00342 1.86698 1.88516 1.90128 1.91659 1.88676 2.17773 1.93758 2.16589 2.17518 2.08941 2.01813 1.93158 1.93724 1.95394 1.87770 1.88317 1.87725 2.03026 1.91651 2.33459 1.86311 1.88906 1.89332 1.95043 1.97159 1.89379 1.96964 1.90805 1.88439 1.91496 1.90908 1.87516 1.85883 2.18733 2.23647 1.98962 1.89521 1.89436 1.91022 1.90816 1.86194 1.83794 2.12641 2.31755 1.95258 2.11294 2.21755 1.85576 2.22423 2.20319 1.92271 2.02406 2.33634 1.93280 2.11961 2.23068 2.17816 2.03302 2.07199 2.12477 2.12014 2.03827 0.05316 3.12943 3.07526 0.97323 -1.07834 -3.08376 0.00189 -0.00412 -3.13388 -0.87633 1.35988 -2.93995 2.75784 -1.28914 0.69421 -1.23255 2.93926 0.91193 1.45406 -0.65731 -2.68465 2.58246 -0.59208 -0.08518 3.02346 2.33295 -0.77742 -0.69664 2.47617 -3.05748 0.03594 -0.01270 3.08071 3.07483 -0.08210 0.02350 -3.13344 -0.02368 3.13438 0.01514 -3.11316 -1.02567 1.15352 3.14010 3.00531 -1.09868 0.88790 1.03648 -3.06751 -1.08093 0.51952 -2.68686 2.77329 -0.43309 -1.50091 1.57590 -3.13741 -1.05377 1.04419 0.97971 3.06335 -1.12188 -1.05812 1.02551 3.12347 1.46239 -1.60630 -2.72835 0.48615 -0.66511 2.54938 0.00090 -3.10726 3.07305 -0.03512 -3.02031 1.12664 -0.90820 -0.95807 -3.09430 1.15404 1.18342 -0.95281 -2.98765 -1.09436 3.05445 1.03672 1.03799 -1.09638 -3.11411 3.09081 0.95644 -1.06129 -0.00335 3.13452 3.10357 -0.04175 -1.97132 1.16285 0.15479 -2.99423 2.18839 -0.96063 -0.00110 3.12614 -3.08692 0.04032 0.00462 3.13146 -3.13331 -0.00647 3.13113 -0.01125 -0.00288 3.13792 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000000 3.512370 6.085999 5.484105 2.791341 3.939135 2.142489 2.137407 4.426279 5.932656 4.983567 4.444978 2.745988 6.466881 5.257203 4.156568 3.703805 5.259902 5.006096 3.243158 1.078156 6.135383 6.550824 3.197851 5.572925 6.019894 4.107006 6.477523 6.399855 5.037414 5.924407 7.553531 6.276134 6.295848 5.150087 4.441729 2.863443 3.722424 4.972394 5.117054 5.827229 4.217768 0.000000 4.535281 3.272929 5.587255 5.338692 5.502712 6.868804 8.468972 5.951267 6.645839 4.744318 5.189588 5.719890 7.803350 3.285654 4.250837 4.032184 2.258790 4.265737 8.088401 7.219398 1.078554 2.178139 8.946524 5.630727 6.742630 6.834284 6.054245 7.166163 5.066424 5.349784 8.421162 8.520265 7.596452 3.663583 5.266557 4.983434 3.260452 2.755978 4.486710 3.594374 8.353826 6.647781 0.000000 4.186667 2.075533 4.002419 6.105354 5.155941 6.980291 8.702453 4.996414 5.170528 4.483507 4.119370 5.943035 6.500635 3.196825 4.041229 4.770555 3.306037 5.199827 7.884420 7.613039 2.244160 1.076900 8.855467 6.127182 7.438488 5.976608 4.396024 5.418091 5.271322 4.618318 6.874281 7.309394 6.604585 3.088261 4.792501 5.762607 4.445073 4.339857 5.913700 4.468463 7.920497 7.366511 2.744666 0.000000 5.833587 8.178057 6.564249 5.435293 5.204690 3.248483 2.152073 5.074363 5.966156 6.632516 5.813479 4.625387 5.759139 7.590192 6.850106 7.176390 8.243565 8.526362 2.199306 3.165914 9.200475 9.120308 1.078836 8.675028 9.103662 4.070238 6.971761 6.141978 6.799658 7.055800 6.668830 4.914718 5.862823 7.771054 6.690852 6.441397 7.407227 8.207357 8.926111 9.280138 2.759355 4.184837 9.993716 9.786031 0.000000 4.319256 6.382729 4.903626 7.128966 7.003679 6.920273 7.104281 6.499961 7.561335 7.533848 5.058535 6.887464 8.948922 6.700875 2.931510 2.948416 6.442942 2.216030 7.819291 6.491683 5.896741 5.873389 7.893064 1.088696 2.085562 6.639312 7.654132 7.389701 8.227136 8.209535 9.713385 9.084773 9.303411 3.112807 2.449521 3.299369 3.937179 6.852645 3.089743 2.531080 8.495850 5.959515 5.865614 5.858612 8.650516 0.000000 6.217187 8.601348 7.092357 8.476710 8.786755 8.151374 7.734977 8.407892 9.618395 9.451181 7.107590 8.367579 10.896194 8.708991 4.977005 4.467502 8.293671 3.503523 9.023762 7.349993 7.877836 8.090206 8.767120 2.113228 1.084218 8.350537 9.839294 9.462563 10.002370 10.240988 11.742222 10.884045 11.206695 5.398123 4.463706 4.339976 5.421277 8.468773 3.715213 4.143965 9.871515 6.695022 7.701290 8.168039 9.417920 2.424763 0.000000 6.005515 8.244820 7.387121 7.631401 8.376023 7.707642 7.418412 8.312405 9.646307 8.907993 7.135408 7.777353 10.859487 8.117321 4.860323 3.831923 7.472201 2.774412 8.768865 6.848999 7.164071 7.675208 8.582080 2.112367 1.086393 8.343543 9.807476 9.699556 9.289259 9.814293 11.776099 10.912981 10.990577 5.336166 4.724575 3.650046 4.542150 7.447352 2.442661 3.566430 9.660346 5.994917 6.871245 7.937810 9.351381 3.066372 1.848614 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548076 0.1946648 0.1432834 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= 1.74D-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 -1165.25939453750 -1165.25939454 1 1.160498817829e+03 -7.444789202018e+03 2.754888833659e+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. 14865 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 77.45% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.08D+02 4.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.60D+01 1.49D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.93D-01 8.14D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.90D-03 6.35D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.91D-06 2.50D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.11D-08 8.56D-06. 35 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.53D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.31D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.198 2.374 246.930 -16.113 -3.350 204.883 350.326 7.073 352.901 -30.850 -16.131 345.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63937.200S Mon Jan 24 06:12:56 2022 -1.27495144e-01 -1.37248935e+00 1.81912578e-01 2.58198320e+02 2.37352234e+00 2.46930255e+02 -1.61132414e+01 -3.34977884e+00 2.04883195e+02 -4.8036 -1.7611 -0.0011 -0.0009 -0.0008 3.0075 17.5680 25.6088 31.0844 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 24-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/CONF285/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 CONF285 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 2364.2016702028 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 -0.0595142092 0.000000 3.184073 0.000000 2.254278 3.346561 0.000000 3.430735 4.413188 5.282264 0.000000 2.689967 3.218188 3.621791 2.291773 0.000000 3.256034 5.297465 4.688150 2.287892 2.373465 0.000000 4.588206 7.257243 5.947509 4.119579 4.547180 2.223666 0.000000 2.375350 3.313152 2.430800 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3.260932 4.967943 6.111368 4.590698 7.349968 5.078218 6.072316 5.000455 4.080104 6.283249 8.039060 9.252015 3.041125 0.000000 3.958052 4.108939 2.537062 5.657820 3.418624 4.787761 6.286692 2.120157 1.091230 4.023095 2.655143 4.577562 2.166358 4.568759 4.982849 6.292333 5.809797 7.523508 4.642012 5.833142 6.164102 5.229862 5.630811 7.910778 9.038677 2.420669 1.737976 0.000000 4.158605 3.300760 5.241045 2.381635 2.077844 3.841042 6.027284 3.417425 3.938507 1.087461 4.230110 2.481457 4.138469 2.109922 5.352702 5.588676 2.824439 6.951317 4.618348 4.931594 4.136923 4.298353 5.862906 8.106990 9.143627 4.137229 3.756885 4.987373 0.000000 4.091917 2.581917 4.357241 3.705041 2.092619 4.415015 6.614023 2.731009 2.602786 1.089322 3.624021 3.261788 2.925175 2.122373 5.305737 5.987083 3.393478 7.315151 4.893597 5.653274 4.290296 3.882971 6.220820 8.319176 9.478965 3.652478 2.154559 3.640178 1.762208 0.000000 5.805845 5.208411 4.923728 6.183800 4.033035 5.546391 7.248359 3.496109 2.170608 4.285180 4.701595 5.213814 1.092329 5.336853 7.059847 8.161755 6.686243 9.522234 5.110539 6.845225 7.346628 6.533592 6.288697 10.112176 11.230946 3.747545 2.503268 2.516665 4.900954 3.488712 0.000000 5.151637 5.533617 4.638581 5.372749 3.397878 4.209235 5.656899 2.817808 2.176284 4.222684 4.194808 4.269856 1.094466 5.408728 6.487642 7.484586 6.659658 8.925934 3.512856 5.437404 7.468032 6.837821 4.599271 9.418349 10.412242 2.574623 3.087082 2.510899 4.765373 3.820604 1.764479 0.000000 5.077321 4.648650 4.925695 4.631648 2.734988 4.262296 6.176729 2.827489 2.187244 2.999855 4.288333 3.772443 1.093204 4.332430 6.468789 7.311904 5.596237 8.766248 4.000958 5.630731 6.527716 6.007617 5.317046 9.519404 10.587017 3.135468 2.573098 3.085918 3.382550 2.403075 1.766988 1.764898 0.000000 2.071317 3.275731 2.646998 5.092211 4.472447 5.304104 6.435131 4.056794 4.957098 4.685618 2.624589 4.772188 6.398747 3.746994 1.092643 2.173954 3.760568 2.783100 6.269518 5.489652 3.259369 2.933073 6.864738 3.414815 4.724223 4.613338 4.808016 5.013702 5.496785 5.251269 7.105469 6.799699 6.652410 0.000000 2.073813 4.626687 2.693695 5.280123 4.720196 4.802469 5.373945 4.076338 5.176118 5.428603 2.669865 4.770368 6.521260 4.886009 1.091845 2.188218 5.029317 2.900387 5.606651 4.693211 4.853202 4.599026 5.890950 2.887924 3.992165 4.203415 5.391088 5.053812 6.210939 6.038334 7.318871 6.637740 6.897078 1.772944 0.000000 2.653880 5.278665 4.597889 4.138862 4.754372 4.193422 4.541328 4.841118 6.277779 5.413284 3.933985 4.142877 7.362650 4.906102 2.144700 1.094289 4.566179 2.170620 5.363794 3.629056 4.764071 5.182809 5.500394 2.806395 3.503001 4.913207 6.516318 6.529424 5.802362 6.344429 8.335387 7.440156 7.399203 3.067483 2.488042 0.000000 2.529846 4.053224 4.504050 3.695536 4.326911 4.578252 5.614932 4.674210 5.961533 4.497511 3.794181 3.947813 7.098397 3.634606 2.126556 1.093319 2.996722 2.165589 5.879878 4.453527 3.088320 3.746746 6.376161 3.480934 4.449889 5.117664 5.917105 6.382315 4.850534 5.442531 8.001143 7.426200 7.002010 2.522650 3.059576 1.763490 0.000000 3.983880 3.270966 5.627108 2.943528 3.788332 4.960823 6.748319 4.832018 5.734516 3.019024 4.723798 3.660526 6.495014 2.168580 4.473698 4.107025 1.077701 5.073817 6.206762 5.446730 2.264667 3.285033 7.141650 6.487020 7.470538 5.597326 5.385218 6.555824 2.851104 3.921454 7.279436 7.102200 5.993282 4.467743 5.544235 4.581230 3.063345 0.000000 4.529735 6.180854 6.165196 5.911803 6.705580 6.556721 6.958334 6.871808 8.158907 6.937965 5.753685 6.216489 9.381734 5.976603 3.473993 2.155907 5.166501 1.094060 7.805057 6.023517 4.825355 5.518045 7.982913 2.134869 2.634554 7.168514 8.134854 8.400760 7.269923 7.859161 10.273522 9.629806 9.377189 3.760609 3.891006 2.503036 2.445792 5.140892 0.000000 4.044427 5.156266 5.178763 6.157334 6.392084 6.780049 7.530870 6.336915 7.404767 6.468908 5.027129 6.270267 8.771873 5.319612 2.776226 2.158272 4.651990 1.098136 7.959060 6.550299 3.916205 4.310975 8.334064 2.136410 3.238252 6.803848 7.226867 7.548577 7.001755 7.231506 9.543363 9.145696 8.875190 2.562713 3.254338 3.065269 2.485539 4.981332 1.758582 0.000000 4.633125 6.061968 5.193854 3.896494 2.953210 2.162399 3.320516 3.036723 3.681024 4.244220 4.309755 2.872792 3.238072 5.453399 5.995467 6.551975 6.359796 8.069209 1.076211 3.242064 7.413783 7.210439 2.240898 8.579244 9.354551 2.323716 4.602812 4.194596 4.436812 4.471323 4.223183 2.605019 3.142299 6.662984 6.167973 6.171569 6.488783 6.452209 8.563508 8.558699 0.000000 3.512370 6.085999 5.484105 2.791341 3.939135 2.142489 2.137407 4.426279 5.932656 4.983567 4.444978 2.745988 6.466881 5.257203 4.156568 3.703805 5.259902 5.006096 3.243158 1.078156 6.135383 6.550824 3.197851 5.572925 6.019894 4.107006 6.477523 6.399855 5.037414 5.924407 7.553531 6.276134 6.295848 5.150087 4.441729 2.863443 3.722424 4.972394 5.117054 5.827229 4.217768 0.000000 4.535281 3.272929 5.587255 5.338692 5.502712 6.868804 8.468972 5.951267 6.645839 4.744318 5.189588 5.719890 7.803350 3.285654 4.250837 4.032184 2.258790 4.265737 8.088401 7.219398 1.078554 2.178139 8.946524 5.630727 6.742630 6.834284 6.054245 7.166163 5.066424 5.349784 8.421162 8.520265 7.596452 3.663583 5.266557 4.983434 3.260452 2.755978 4.486710 3.594374 8.353826 6.647781 0.000000 4.186667 2.075533 4.002419 6.105354 5.155941 6.980291 8.702453 4.996414 5.170528 4.483507 4.119370 5.943035 6.500635 3.196825 4.041229 4.770555 3.306037 5.199827 7.884420 7.613039 2.244160 1.076900 8.855467 6.127182 7.438488 5.976608 4.396024 5.418091 5.271322 4.618318 6.874281 7.309394 6.604585 3.088261 4.792501 5.762607 4.445073 4.339857 5.913700 4.468463 7.920497 7.366511 2.744666 0.000000 5.833587 8.178057 6.564249 5.435293 5.204690 3.248483 2.152073 5.074363 5.966156 6.632516 5.813479 4.625387 5.759139 7.590192 6.850106 7.176390 8.243565 8.526362 2.199306 3.165914 9.200475 9.120308 1.078836 8.675028 9.103662 4.070238 6.971761 6.141978 6.799658 7.055800 6.668830 4.914718 5.862823 7.771054 6.690852 6.441397 7.407227 8.207357 8.926111 9.280138 2.759355 4.184837 9.993716 9.786031 0.000000 4.319256 6.382729 4.903626 7.128966 7.003679 6.920273 7.104281 6.499961 7.561335 7.533848 5.058535 6.887464 8.948922 6.700875 2.931510 2.948416 6.442942 2.216030 7.819291 6.491683 5.896741 5.873389 7.893064 1.088696 2.085562 6.639312 7.654132 7.389701 8.227136 8.209535 9.713385 9.084773 9.303411 3.112807 2.449521 3.299369 3.937179 6.852645 3.089743 2.531080 8.495850 5.959515 5.865614 5.858612 8.650516 0.000000 6.217187 8.601348 7.092357 8.476710 8.786755 8.151374 7.734977 8.407892 9.618395 9.451181 7.107590 8.367579 10.896194 8.708991 4.977005 4.467502 8.293671 3.503523 9.023762 7.349993 7.877836 8.090206 8.767120 2.113228 1.084218 8.350537 9.839294 9.462563 10.002370 10.240988 11.742222 10.884045 11.206695 5.398123 4.463706 4.339976 5.421277 8.468773 3.715213 4.143965 9.871515 6.695022 7.701290 8.168039 9.417920 2.424763 0.000000 6.005515 8.244820 7.387121 7.631401 8.376023 7.707642 7.418412 8.312405 9.646307 8.907993 7.135408 7.777353 10.859487 8.117321 4.860323 3.831923 7.472201 2.774412 8.768865 6.848999 7.164071 7.675208 8.582080 2.112367 1.086393 8.343543 9.807476 9.699556 9.289259 9.814293 11.776099 10.912981 10.990577 5.336166 4.724575 3.650046 4.542150 7.447352 2.442661 3.566430 9.660346 5.994917 6.871245 7.937810 9.351381 3.066372 1.848614 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548076 0.1946648 0.1432834 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= 1.74D-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 -1165.25939453770 -1165.25939454 1 1.160498817749e+03 -7.444789201087e+03 2.754888832807e+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. PT384.600S Mon Jan 24 06:13:47 2022 GINC-ESTREMERA PAULAPLA 24-Jan-2022 0 Wavefunction pefurazoate CONF285 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2593945 RMSD=2.809e-09 Dipole=-1.3690199,0.018049,0.2419316 Quadrupole=-8.1508223,12.6705262,-4.5197039,-2.5821965,3.9208954,7.8527408 PG=C01 [X(C18H23N3O4)] 0 0.1585060268 -0.6953046673 0.5164490708 0 -2.9731944792 -0.2150358096 0.2000374314 0 -0.6613122503 -0.4791849398 2.6052186491 0 0.358475532 1.3126823974 -2.2580679103 0 -0.5054247104 1.8124661134 -0.1950317903 0 1.8329587237 1.8650773849 -0.5981852028 0 4.030869148 1.5841316581 -0.4112401571 0 -0.3438100741 1.5094354834 1.243833192 0 -1.3419635931 2.2538602674 2.1373898793 0 -1.8605285835 1.7102082335 -0.7847074571 0 -0.3342838358 -0.0009358531 1.5483432197 0 0.5142892625 1.6254338188 -1.0969350456 0 -1.2432712884 3.7736356123 1.9978938386 0 -2.3811548344 0.3210388319 -0.9159990562 0 0.2437707309 -2.1358452588 0.6649918595 0 0.7376787153 -2.6837909626 -0.6612864884 0 -2.3446490928 -0.6067114658 -1.9086374231 0 0.7185728879 -4.2240550552 -0.7170208302 0 2.3022084646 2.9140827795 0.1872102316 0 2.9330859047 1.110405322 -0.9388745837 0 -2.9521596651 -1.7936426207 -1.3796011214 0 -3.310323312 -1.5022985123 -0.1010638547 0 3.6504911629 2.7168924678 0.2841138331 0 1.6254183247 -4.8840310619 0.2862103902 0 2.7145602627 -5.5852397819 -0.0201390185 0 0.6567506607 1.8362986325 1.5317261951 0 -2.3566626502 1.9017989033 1.9360657077 0 -1.1273937928 1.9513686129 3.1636655652 0 -1.8121461256 2.1637043339 -1.7719111536 0 -2.5396783658 2.3027516773 -0.1729308218 0 -1.9652117454 4.2685312248 2.651393557 0 -0.24652722 4.1291484719 2.277119431 0 -1.4360794851 4.1033927905 0.9735986716 0 -0.7509168236 -2.5133699919 0.9138693167 0 0.9168572869 -2.3589024893 1.4952477181 0 1.7527750931 -2.3201381128 -0.8478464817 0 0.0961172099 -2.284147402 -1.4512422752 0 -1.9065210006 -0.4605678418 -2.8823542567 0 1.000240584 -4.5400365002 -1.7258746115 0 -0.3122562406 -4.5665093786 -0.5557194206 0 1.6494786555 3.6912686688 0.5451993724 0 2.8358978559 0.2334953057 -1.5585553544 0 -3.1038082581 -2.7339821132 -1.8856078523 0 -3.796670844 -2.0580629911 0.6827121548 0 4.3727515278 3.3282771218 0.802222204 0 1.3591345883 -4.7628193739 1.3348569226 0 3.3389024409 -6.0325514668 0.745130371 0 3.0198884352 -5.7371154742 -1.0516221605 Gaussian 16 24-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/CONF285/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 CONF285 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 2364.2016702028 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 -0.0595142092 0.000000 3.184073 0.000000 2.254278 3.346561 0.000000 3.430735 4.413188 5.282264 0.000000 2.689967 3.218188 3.621791 2.291773 0.000000 3.256034 5.297465 4.688150 2.287892 2.373465 0.000000 4.588206 7.257243 5.947509 4.119579 4.547180 2.223666 0.000000 2.375350 3.313152 2.430800 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6.905739 4.291795 5.055550 2.620250 4.044657 3.716835 5.971722 1.359185 3.957491 3.920572 0.000000 3.779842 5.526516 5.192823 5.758468 6.181442 6.191406 6.693268 6.151953 7.372710 6.470844 4.906640 5.865372 8.670793 5.505069 2.548728 1.541391 4.887582 0.000000 4.210883 6.133631 5.113070 3.510266 3.040143 1.391924 2.261677 3.176618 4.185581 4.440982 4.159460 2.550745 4.072816 5.465788 5.474232 5.874001 6.195309 7.367398 0.000000 3.616193 6.159388 5.292173 2.899966 3.587415 1.376909 1.306883 3.957459 5.389521 4.833453 4.254061 2.478067 5.758417 5.372595 4.510316 4.392356 5.634130 5.780117 2.217955 0.000000 3.804943 2.233316 4.780645 4.623988 4.515942 6.074060 7.817274 4.959458 5.598592 3.717866 4.317398 4.877115 6.732188 2.238940 3.809388 3.863062 1.434487 4.451988 7.226753 6.577526 0.000000 3.614601 1.364318 3.922752 5.102634 4.343265 6.167633 7.969653 4.436157 4.795190 3.590191 3.719065 5.040053 6.042666 2.202733 3.690502 4.253950 2.236498 4.900956 7.147590 6.819700 1.359345 0.000000 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4.701595 5.213814 1.092329 5.336853 7.059847 8.161755 6.686243 9.522234 5.110539 6.845225 7.346628 6.533592 6.288697 10.112176 11.230946 3.747545 2.503268 2.516665 4.900954 3.488712 0.000000 5.151637 5.533617 4.638581 5.372749 3.397878 4.209235 5.656899 2.817808 2.176284 4.222684 4.194808 4.269856 1.094466 5.408728 6.487642 7.484586 6.659658 8.925934 3.512856 5.437404 7.468032 6.837821 4.599271 9.418349 10.412242 2.574623 3.087082 2.510899 4.765373 3.820604 1.764479 0.000000 5.077321 4.648650 4.925695 4.631648 2.734988 4.262296 6.176729 2.827489 2.187244 2.999855 4.288333 3.772443 1.093204 4.332430 6.468789 7.311904 5.596237 8.766248 4.000958 5.630731 6.527716 6.007617 5.317046 9.519404 10.587017 3.135468 2.573098 3.085918 3.382550 2.403075 1.766988 1.764898 0.000000 2.071317 3.275731 2.646998 5.092211 4.472447 5.304104 6.435131 4.056794 4.957098 4.685618 2.624589 4.772188 6.398747 3.746994 1.092643 2.173954 3.760568 2.783100 6.269518 5.489652 3.259369 2.933073 6.864738 3.414815 4.724223 4.613338 4.808016 5.013702 5.496785 5.251269 7.105469 6.799699 6.652410 0.000000 2.073813 4.626687 2.693695 5.280123 4.720196 4.802469 5.373945 4.076338 5.176118 5.428603 2.669865 4.770368 6.521260 4.886009 1.091845 2.188218 5.029317 2.900387 5.606651 4.693211 4.853202 4.599026 5.890950 2.887924 3.992165 4.203415 5.391088 5.053812 6.210939 6.038334 7.318871 6.637740 6.897078 1.772944 0.000000 2.653880 5.278665 4.597889 4.138862 4.754372 4.193422 4.541328 4.841118 6.277779 5.413284 3.933985 4.142877 7.362650 4.906102 2.144700 1.094289 4.566179 2.170620 5.363794 3.629056 4.764071 5.182809 5.500394 2.806395 3.503001 4.913207 6.516318 6.529424 5.802362 6.344429 8.335387 7.440156 7.399203 3.067483 2.488042 0.000000 2.529846 4.053224 4.504050 3.695536 4.326911 4.578252 5.614932 4.674210 5.961533 4.497511 3.794181 3.947813 7.098397 3.634606 2.126556 1.093319 2.996722 2.165589 5.879878 4.453527 3.088320 3.746746 6.376161 3.480934 4.449889 5.117664 5.917105 6.382315 4.850534 5.442531 8.001143 7.426200 7.002010 2.522650 3.059576 1.763490 0.000000 3.983880 3.270966 5.627108 2.943528 3.788332 4.960823 6.748319 4.832018 5.734516 3.019024 4.723798 3.660526 6.495014 2.168580 4.473698 4.107025 1.077701 5.073817 6.206762 5.446730 2.264667 3.285033 7.141650 6.487020 7.470538 5.597326 5.385218 6.555824 2.851104 3.921454 7.279436 7.102200 5.993282 4.467743 5.544235 4.581230 3.063345 0.000000 4.529735 6.180854 6.165196 5.911803 6.705580 6.556721 6.958334 6.871808 8.158907 6.937965 5.753685 6.216489 9.381734 5.976603 3.473993 2.155907 5.166501 1.094060 7.805057 6.023517 4.825355 5.518045 7.982913 2.134869 2.634554 7.168514 8.134854 8.400760 7.269923 7.859161 10.273522 9.629806 9.377189 3.760609 3.891006 2.503036 2.445792 5.140892 0.000000 4.044427 5.156266 5.178763 6.157334 6.392084 6.780049 7.530870 6.336915 7.404767 6.468908 5.027129 6.270267 8.771873 5.319612 2.776226 2.158272 4.651990 1.098136 7.959060 6.550299 3.916205 4.310975 8.334064 2.136410 3.238252 6.803848 7.226867 7.548577 7.001755 7.231506 9.543363 9.145696 8.875190 2.562713 3.254338 3.065269 2.485539 4.981332 1.758582 0.000000 4.633125 6.061968 5.193854 3.896494 2.953210 2.162399 3.320516 3.036723 3.681024 4.244220 4.309755 2.872792 3.238072 5.453399 5.995467 6.551975 6.359796 8.069209 1.076211 3.242064 7.413783 7.210439 2.240898 8.579244 9.354551 2.323716 4.602812 4.194596 4.436812 4.471323 4.223183 2.605019 3.142299 6.662984 6.167973 6.171569 6.488783 6.452209 8.563508 8.558699 0.000000 3.512370 6.085999 5.484105 2.791341 3.939135 2.142489 2.137407 4.426279 5.932656 4.983567 4.444978 2.745988 6.466881 5.257203 4.156568 3.703805 5.259902 5.006096 3.243158 1.078156 6.135383 6.550824 3.197851 5.572925 6.019894 4.107006 6.477523 6.399855 5.037414 5.924407 7.553531 6.276134 6.295848 5.150087 4.441729 2.863443 3.722424 4.972394 5.117054 5.827229 4.217768 0.000000 4.535281 3.272929 5.587255 5.338692 5.502712 6.868804 8.468972 5.951267 6.645839 4.744318 5.189588 5.719890 7.803350 3.285654 4.250837 4.032184 2.258790 4.265737 8.088401 7.219398 1.078554 2.178139 8.946524 5.630727 6.742630 6.834284 6.054245 7.166163 5.066424 5.349784 8.421162 8.520265 7.596452 3.663583 5.266557 4.983434 3.260452 2.755978 4.486710 3.594374 8.353826 6.647781 0.000000 4.186667 2.075533 4.002419 6.105354 5.155941 6.980291 8.702453 4.996414 5.170528 4.483507 4.119370 5.943035 6.500635 3.196825 4.041229 4.770555 3.306037 5.199827 7.884420 7.613039 2.244160 1.076900 8.855467 6.127182 7.438488 5.976608 4.396024 5.418091 5.271322 4.618318 6.874281 7.309394 6.604585 3.088261 4.792501 5.762607 4.445073 4.339857 5.913700 4.468463 7.920497 7.366511 2.744666 0.000000 5.833587 8.178057 6.564249 5.435293 5.204690 3.248483 2.152073 5.074363 5.966156 6.632516 5.813479 4.625387 5.759139 7.590192 6.850106 7.176390 8.243565 8.526362 2.199306 3.165914 9.200475 9.120308 1.078836 8.675028 9.103662 4.070238 6.971761 6.141978 6.799658 7.055800 6.668830 4.914718 5.862823 7.771054 6.690852 6.441397 7.407227 8.207357 8.926111 9.280138 2.759355 4.184837 9.993716 9.786031 0.000000 4.319256 6.382729 4.903626 7.128966 7.003679 6.920273 7.104281 6.499961 7.561335 7.533848 5.058535 6.887464 8.948922 6.700875 2.931510 2.948416 6.442942 2.216030 7.819291 6.491683 5.896741 5.873389 7.893064 1.088696 2.085562 6.639312 7.654132 7.389701 8.227136 8.209535 9.713385 9.084773 9.303411 3.112807 2.449521 3.299369 3.937179 6.852645 3.089743 2.531080 8.495850 5.959515 5.865614 5.858612 8.650516 0.000000 6.217187 8.601348 7.092357 8.476710 8.786755 8.151374 7.734977 8.407892 9.618395 9.451181 7.107590 8.367579 10.896194 8.708991 4.977005 4.467502 8.293671 3.503523 9.023762 7.349993 7.877836 8.090206 8.767120 2.113228 1.084218 8.350537 9.839294 9.462563 10.002370 10.240988 11.742222 10.884045 11.206695 5.398123 4.463706 4.339976 5.421277 8.468773 3.715213 4.143965 9.871515 6.695022 7.701290 8.168039 9.417920 2.424763 0.000000 6.005515 8.244820 7.387121 7.631401 8.376023 7.707642 7.418412 8.312405 9.646307 8.907993 7.135408 7.777353 10.859487 8.117321 4.860323 3.831923 7.472201 2.774412 8.768865 6.848999 7.164071 7.675208 8.582080 2.112367 1.086393 8.343543 9.807476 9.699556 9.289259 9.814293 11.776099 10.912981 10.990577 5.336166 4.724575 3.650046 4.542150 7.447352 2.442661 3.566430 9.660346 5.994917 6.871245 7.937810 9.351381 3.066372 1.848614 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548076 0.1946648 0.1432834 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= 1.74D-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 -1165.25939453771 -1165.25939453749 0.000000000214 -1165.25939454 2 1.160498817871e+03 -7.444789203643e+03 2.754888835240e+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 4.9492 250.52 0.0130 0.000 92 93 0.69301 -1165.07751630 2 Singlet-A 5.0739 244.36 0.0285 0.000 91 93 0.67568 3 Singlet-A 5.3837 230.30 0.0374 0.000 85 96 -0.10318 89 93 -0.31893 89 96 0.13573 89 97 -0.10404 90 93 0.46913 90 96 -0.19335 90 97 0.14539 91 93 0.10549 4 Singlet-A 5.5657 222.76 0.0003 0.000 85 93 -0.18264 87 93 -0.19325 88 93 0.51414 91 96 -0.10930 92 96 0.23638 92 97 -0.10569 5 Singlet-A 5.6436 219.69 0.0175 0.000 87 93 0.14084 88 93 -0.17391 90 93 -0.12827 92 94 0.31166 92 96 0.48421 92 97 -0.20759 6 Singlet-A 5.6825 218.19 0.0621 0.000 85 93 0.16972 87 93 0.36160 88 93 0.32791 89 93 0.12572 89 96 0.12476 90 96 -0.16688 90 97 0.11536 91 96 0.12774 92 94 -0.27320 7 Singlet-A 5.6946 217.72 0.0338 0.000 87 93 0.11787 88 93 0.16264 91 94 0.48758 91 96 0.11087 92 94 0.28096 92 95 0.16184 92 96 -0.25393 8 Singlet-A 5.7180 216.83 0.0320 0.000 87 93 -0.15344 88 93 -0.10427 91 94 0.43231 92 94 -0.23536 92 95 -0.38886 92 96 0.11284 92 98 -0.17007 9 Singlet-A 5.7590 215.29 0.0911 0.000 87 93 -0.15008 91 94 0.20166 92 94 -0.34664 92 95 0.44767 92 96 0.15124 92 97 -0.15438 92 98 0.18497 10 Singlet-A 5.8403 212.29 0.0091 0.000 87 93 -0.10348 91 94 -0.11531 91 95 -0.19059 91 96 0.60503 91 99 -0.11756 PT28428.400S Mon Jan 24 07:13:08 2022 GINC-ESTREMERA PAULAPLA 24-Jan-2022 0 Electronic spectrum pefurazoate CONF285 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2593945 RMSD=2.686e-09 PG=C01 [X(C18H23N3O4)] 0 0.1585060268 -0.6953046673 0.5164490708 0 -2.9731944792 -0.2150358096 0.2000374314 0 -0.6613122503 -0.4791849398 2.6052186491 0 0.358475532 1.3126823974 -2.2580679103 0 -0.5054247104 1.8124661134 -0.1950317903 0 1.8329587237 1.8650773849 -0.5981852028 0 4.030869148 1.5841316581 -0.4112401571 0 -0.3438100741 1.5094354834 1.243833192 0 -1.3419635931 2.2538602674 2.1373898793 0 -1.8605285835 1.7102082335 -0.7847074571 0 -0.3342838358 -0.0009358531 1.5483432197 0 0.5142892625 1.6254338188 -1.0969350456 0 -1.2432712884 3.7736356123 1.9978938386 0 -2.3811548344 0.3210388319 -0.9159990562 0 0.2437707309 -2.1358452588 0.6649918595 0 0.7376787153 -2.6837909626 -0.6612864884 0 -2.3446490928 -0.6067114658 -1.9086374231 0 0.7185728879 -4.2240550552 -0.7170208302 0 2.3022084646 2.9140827795 0.1872102316 0 2.9330859047 1.110405322 -0.9388745837 0 -2.9521596651 -1.7936426207 -1.3796011214 0 -3.310323312 -1.5022985123 -0.1010638547 0 3.6504911629 2.7168924678 0.2841138331 0 1.6254183247 -4.8840310619 0.2862103902 0 2.7145602627 -5.5852397819 -0.0201390185 0 0.6567506607 1.8362986325 1.5317261951 0 -2.3566626502 1.9017989033 1.9360657077 0 -1.1273937928 1.9513686129 3.1636655652 0 -1.8121461256 2.1637043339 -1.7719111536 0 -2.5396783658 2.3027516773 -0.1729308218 0 -1.9652117454 4.2685312248 2.651393557 0 -0.24652722 4.1291484719 2.277119431 0 -1.4360794851 4.1033927905 0.9735986716 0 -0.7509168236 -2.5133699919 0.9138693167 0 0.9168572869 -2.3589024893 1.4952477181 0 1.7527750931 -2.3201381128 -0.8478464817 0 0.0961172099 -2.284147402 -1.4512422752 0 -1.9065210006 -0.4605678418 -2.8823542567 0 1.000240584 -4.5400365002 -1.7258746115 0 -0.3122562406 -4.5665093786 -0.5557194206 0 1.6494786555 3.6912686688 0.5451993724 0 2.8358978559 0.2334953057 -1.5585553544 0 -3.1038082581 -2.7339821132 -1.8856078523 0 -3.796670844 -2.0580629911 0.6827121548 0 4.3727515278 3.3282771218 0.802222204 0 1.3591345883 -4.7628193739 1.3348569226 0 3.3389024409 -6.0325514668 0.745130371 0 3.0198884352 -5.7371154742 -1.0516221605 Gaussian 16 24-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/CONF285/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 CONF285 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 2364.2016702028 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 -0.0595142092 0.000000 3.184073 0.000000 2.254278 3.346561 0.000000 3.430735 4.413188 5.282264 0.000000 2.689967 3.218188 3.621791 2.291773 0.000000 3.256034 5.297465 4.688150 2.287892 2.373465 0.000000 4.588206 7.257243 5.947509 4.119579 4.547180 2.223666 0.000000 2.375350 3.313152 2.430800 3.577042 1.479283 2.873645 4.677891 0.000000 3.684621 3.536905 2.855116 4.805971 2.516906 4.208878 5.984261 1.532619 0.000000 3.399412 2.431936 4.209889 2.693102 1.481378 3.701435 5.904569 2.540811 3.017138 0.000000 1.337832 2.971131 1.205262 4.085863 2.521324 3.575826 5.040532 1.540792 2.538996 3.271171 0.000000 2.848757 4.151145 4.417850 1.212568 1.374128 1.430059 3.583046 2.495794 3.781726 2.396755 3.219107 0.000000 4.912340 4.704723 4.335205 5.170599 3.033072 4.454819 6.197936 2.550341 1.529352 3.518751 3.908420 4.157133 0.000000 3.087837 1.372379 3.999649 3.207816 2.502501 4.499313 6.554711 3.198114 3.760173 1.489322 3.219679 3.180846 4.658967 0.000000 1.450687 3.775521 2.707061 4.522143 4.109756 4.486482 5.416513 3.737430 4.894080 4.617557 2.381658 4.162305 6.237779 3.927601 0.000000 2.382557 4.539517 4.181808 4.320336 4.688180 4.679297 5.396554 4.730988 6.044659 5.106187 3.637208 4.336947 7.259047 4.338318 1.517631 0.000000 3.486356 2.234947 4.819210 3.333625 3.488784 5.027866 6.905739 4.291795 5.055550 2.620250 4.044657 3.716835 5.971722 1.359185 3.957491 3.920572 0.000000 3.779842 5.526516 5.192823 5.758468 6.181442 6.191406 6.693268 6.151953 7.372710 6.470844 4.906640 5.865372 8.670793 5.505069 2.548728 1.541391 4.887582 0.000000 4.210883 6.133631 5.113070 3.510266 3.040143 1.391924 2.261677 3.176618 4.185581 4.440982 4.159460 2.550745 4.072816 5.465788 5.474232 5.874001 6.195309 7.367398 0.000000 3.616193 6.159388 5.292173 2.899966 3.587415 1.376909 1.306883 3.957459 5.389521 4.833453 4.254061 2.478067 5.758417 5.372595 4.510316 4.392356 5.634130 5.780117 2.217955 0.000000 3.804943 2.233316 4.780645 4.623988 4.515942 6.074060 7.817274 4.959458 5.598592 3.717866 4.317398 4.877115 6.732188 2.238940 3.809388 3.863062 1.434487 4.451988 7.226753 6.577526 0.000000 3.614601 1.364318 3.922752 5.102634 4.343265 6.167633 7.969653 4.436157 4.795190 3.590191 3.719065 5.040053 6.042666 2.202733 3.690502 4.253950 2.236498 4.900956 7.147590 6.819700 1.359345 0.000000 4.887845 7.244065 5.847571 4.389973 4.280094 2.192593 1.382516 4.281759 5.345431 5.703256 4.986311 3.596434 5.291754 6.600086 5.941370 6.208513 7.196958 7.600998 1.366068 2.142702 8.167489 8.148796 0.000000 4.444128 6.553944 5.478102 6.817459 7.043803 6.809970 6.936120 6.758056 7.948693 7.535429 5.410918 6.746913 9.279786 6.677626 3.099185 2.554778 6.234922 1.504796 7.828054 6.256524 5.768852 5.995635 7.866064 0.000000 5.543718 7.825479 6.660391 7.625011 8.070003 7.524532 7.299693 7.828517 9.086353 8.645205 6.552865 7.615412 10.359799 7.851943 4.297968 3.568968 7.344915 2.514445 8.511845 6.761915 6.952414 7.278474 8.360259 1.331080 0.000000 2.772733 4.376970 2.872480 3.837406 2.081565 2.433273 3.901715 1.091258 2.129799 3.423223 2.087548 2.640950 2.753302 4.185241 4.086528 5.024646 5.178108 6.464408 2.382619 3.436931 5.888678 5.435983 3.360724 6.903076 7.856341 0.000000 3.884113 2.806224 2.998510 5.030884 2.824294 4.896601 6.812585 2.164419 1.092746 2.772267 2.803702 4.185431 2.178815 3.260932 4.967943 6.111368 4.590698 7.349968 5.078218 6.072316 5.000455 4.080104 6.283249 8.039060 9.252015 3.041125 0.000000 3.958052 4.108939 2.537062 5.657820 3.418624 4.787761 6.286692 2.120157 1.091230 4.023095 2.655143 4.577562 2.166358 4.568759 4.982849 6.292333 5.809797 7.523508 4.642012 5.833142 6.164102 5.229862 5.630811 7.910778 9.038677 2.420669 1.737976 0.000000 4.158605 3.300760 5.241045 2.381635 2.077844 3.841042 6.027284 3.417425 3.938507 1.087461 4.230110 2.481457 4.138469 2.109922 5.352702 5.588676 2.824439 6.951317 4.618348 4.931594 4.136923 4.298353 5.862906 8.106990 9.143627 4.137229 3.756885 4.987373 0.000000 4.091917 2.581917 4.357241 3.705041 2.092619 4.415015 6.614023 2.731009 2.602786 1.089322 3.624021 3.261788 2.925175 2.122373 5.305737 5.987083 3.393478 7.315151 4.893597 5.653274 4.290296 3.882971 6.220820 8.319176 9.478965 3.652478 2.154559 3.640178 1.762208 0.000000 5.805845 5.208411 4.923728 6.183800 4.033035 5.546391 7.248359 3.496109 2.170608 4.285180 4.701595 5.213814 1.092329 5.336853 7.059847 8.161755 6.686243 9.522234 5.110539 6.845225 7.346628 6.533592 6.288697 10.112176 11.230946 3.747545 2.503268 2.516665 4.900954 3.488712 0.000000 5.151637 5.533617 4.638581 5.372749 3.397878 4.209235 5.656899 2.817808 2.176284 4.222684 4.194808 4.269856 1.094466 5.408728 6.487642 7.484586 6.659658 8.925934 3.512856 5.437404 7.468032 6.837821 4.599271 9.418349 10.412242 2.574623 3.087082 2.510899 4.765373 3.820604 1.764479 0.000000 5.077321 4.648650 4.925695 4.631648 2.734988 4.262296 6.176729 2.827489 2.187244 2.999855 4.288333 3.772443 1.093204 4.332430 6.468789 7.311904 5.596237 8.766248 4.000958 5.630731 6.527716 6.007617 5.317046 9.519404 10.587017 3.135468 2.573098 3.085918 3.382550 2.403075 1.766988 1.764898 0.000000 2.071317 3.275731 2.646998 5.092211 4.472447 5.304104 6.435131 4.056794 4.957098 4.685618 2.624589 4.772188 6.398747 3.746994 1.092643 2.173954 3.760568 2.783100 6.269518 5.489652 3.259369 2.933073 6.864738 3.414815 4.724223 4.613338 4.808016 5.013702 5.496785 5.251269 7.105469 6.799699 6.652410 0.000000 2.073813 4.626687 2.693695 5.280123 4.720196 4.802469 5.373945 4.076338 5.176118 5.428603 2.669865 4.770368 6.521260 4.886009 1.091845 2.188218 5.029317 2.900387 5.606651 4.693211 4.853202 4.599026 5.890950 2.887924 3.992165 4.203415 5.391088 5.053812 6.210939 6.038334 7.318871 6.637740 6.897078 1.772944 0.000000 2.653880 5.278665 4.597889 4.138862 4.754372 4.193422 4.541328 4.841118 6.277779 5.413284 3.933985 4.142877 7.362650 4.906102 2.144700 1.094289 4.566179 2.170620 5.363794 3.629056 4.764071 5.182809 5.500394 2.806395 3.503001 4.913207 6.516318 6.529424 5.802362 6.344429 8.335387 7.440156 7.399203 3.067483 2.488042 0.000000 2.529846 4.053224 4.504050 3.695536 4.326911 4.578252 5.614932 4.674210 5.961533 4.497511 3.794181 3.947813 7.098397 3.634606 2.126556 1.093319 2.996722 2.165589 5.879878 4.453527 3.088320 3.746746 6.376161 3.480934 4.449889 5.117664 5.917105 6.382315 4.850534 5.442531 8.001143 7.426200 7.002010 2.522650 3.059576 1.763490 0.000000 3.983880 3.270966 5.627108 2.943528 3.788332 4.960823 6.748319 4.832018 5.734516 3.019024 4.723798 3.660526 6.495014 2.168580 4.473698 4.107025 1.077701 5.073817 6.206762 5.446730 2.264667 3.285033 7.141650 6.487020 7.470538 5.597326 5.385218 6.555824 2.851104 3.921454 7.279436 7.102200 5.993282 4.467743 5.544235 4.581230 3.063345 0.000000 4.529735 6.180854 6.165196 5.911803 6.705580 6.556721 6.958334 6.871808 8.158907 6.937965 5.753685 6.216489 9.381734 5.976603 3.473993 2.155907 5.166501 1.094060 7.805057 6.023517 4.825355 5.518045 7.982913 2.134869 2.634554 7.168514 8.134854 8.400760 7.269923 7.859161 10.273522 9.629806 9.377189 3.760609 3.891006 2.503036 2.445792 5.140892 0.000000 4.044427 5.156266 5.178763 6.157334 6.392084 6.780049 7.530870 6.336915 7.404767 6.468908 5.027129 6.270267 8.771873 5.319612 2.776226 2.158272 4.651990 1.098136 7.959060 6.550299 3.916205 4.310975 8.334064 2.136410 3.238252 6.803848 7.226867 7.548577 7.001755 7.231506 9.543363 9.145696 8.875190 2.562713 3.254338 3.065269 2.485539 4.981332 1.758582 0.000000 4.633125 6.061968 5.193854 3.896494 2.953210 2.162399 3.320516 3.036723 3.681024 4.244220 4.309755 2.872792 3.238072 5.453399 5.995467 6.551975 6.359796 8.069209 1.076211 3.242064 7.413783 7.210439 2.240898 8.579244 9.354551 2.323716 4.602812 4.194596 4.436812 4.471323 4.223183 2.605019 3.142299 6.662984 6.167973 6.171569 6.488783 6.452209 8.563508 8.558699 0.000000 3.512370 6.085999 5.484105 2.791341 3.939135 2.142489 2.137407 4.426279 5.932656 4.983567 4.444978 2.745988 6.466881 5.257203 4.156568 3.703805 5.259902 5.006096 3.243158 1.078156 6.135383 6.550824 3.197851 5.572925 6.019894 4.107006 6.477523 6.399855 5.037414 5.924407 7.553531 6.276134 6.295848 5.150087 4.441729 2.863443 3.722424 4.972394 5.117054 5.827229 4.217768 0.000000 4.535281 3.272929 5.587255 5.338692 5.502712 6.868804 8.468972 5.951267 6.645839 4.744318 5.189588 5.719890 7.803350 3.285654 4.250837 4.032184 2.258790 4.265737 8.088401 7.219398 1.078554 2.178139 8.946524 5.630727 6.742630 6.834284 6.054245 7.166163 5.066424 5.349784 8.421162 8.520265 7.596452 3.663583 5.266557 4.983434 3.260452 2.755978 4.486710 3.594374 8.353826 6.647781 0.000000 4.186667 2.075533 4.002419 6.105354 5.155941 6.980291 8.702453 4.996414 5.170528 4.483507 4.119370 5.943035 6.500635 3.196825 4.041229 4.770555 3.306037 5.199827 7.884420 7.613039 2.244160 1.076900 8.855467 6.127182 7.438488 5.976608 4.396024 5.418091 5.271322 4.618318 6.874281 7.309394 6.604585 3.088261 4.792501 5.762607 4.445073 4.339857 5.913700 4.468463 7.920497 7.366511 2.744666 0.000000 5.833587 8.178057 6.564249 5.435293 5.204690 3.248483 2.152073 5.074363 5.966156 6.632516 5.813479 4.625387 5.759139 7.590192 6.850106 7.176390 8.243565 8.526362 2.199306 3.165914 9.200475 9.120308 1.078836 8.675028 9.103662 4.070238 6.971761 6.141978 6.799658 7.055800 6.668830 4.914718 5.862823 7.771054 6.690852 6.441397 7.407227 8.207357 8.926111 9.280138 2.759355 4.184837 9.993716 9.786031 0.000000 4.319256 6.382729 4.903626 7.128966 7.003679 6.920273 7.104281 6.499961 7.561335 7.533848 5.058535 6.887464 8.948922 6.700875 2.931510 2.948416 6.442942 2.216030 7.819291 6.491683 5.896741 5.873389 7.893064 1.088696 2.085562 6.639312 7.654132 7.389701 8.227136 8.209535 9.713385 9.084773 9.303411 3.112807 2.449521 3.299369 3.937179 6.852645 3.089743 2.531080 8.495850 5.959515 5.865614 5.858612 8.650516 0.000000 6.217187 8.601348 7.092357 8.476710 8.786755 8.151374 7.734977 8.407892 9.618395 9.451181 7.107590 8.367579 10.896194 8.708991 4.977005 4.467502 8.293671 3.503523 9.023762 7.349993 7.877836 8.090206 8.767120 2.113228 1.084218 8.350537 9.839294 9.462563 10.002370 10.240988 11.742222 10.884045 11.206695 5.398123 4.463706 4.339976 5.421277 8.468773 3.715213 4.143965 9.871515 6.695022 7.701290 8.168039 9.417920 2.424763 0.000000 6.005515 8.244820 7.387121 7.631401 8.376023 7.707642 7.418412 8.312405 9.646307 8.907993 7.135408 7.777353 10.859487 8.117321 4.860323 3.831923 7.472201 2.774412 8.768865 6.848999 7.164071 7.675208 8.582080 2.112367 1.086393 8.343543 9.807476 9.699556 9.289259 9.814293 11.776099 10.912981 10.990577 5.336166 4.724575 3.650046 4.542150 7.447352 2.442661 3.566430 9.660346 5.994917 6.871245 7.937810 9.351381 3.066372 1.848614 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548076 0.1946648 0.1432834 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= 1.70D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.12D-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= 1312 1312 1312 1312 1312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26568175969 -1165.33985073014 -0.074168970449 -1165.33976744926 0.000083280878 -1165.34013366673 -0.000366217463 -1165.34022329122 -0.000089624491 -1165.34023105197 -0.000007760752 -1165.34023159351 -0.000000541544 -1165.34023165074 -0.000000057222 -1165.34023165504 -0.000000004304 -1165.34023165569 -0.000000000651 -1165.34023165616 -0.000000000466 -1165.34023166 11 1.160150894430e+03 -7.444875911422e+03 2.755242629341e+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. PT22284.400S Mon Jan 24 07:59:40 2022 GINC-ESTREMERA PAULAPLA 24-Jan-2022 0 Single Point pefurazoate CONF285 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3402317 RMSD=4.907e-09 Dipole=-1.3459811,0.0319877,0.2251503 Quadrupole=-7.8366588,12.339292,-4.5026332,-2.5642091,3.7296216,7.7049617 PG=C01 [X(C18H23N3O4)] 0 0.1585060268 -0.6953046673 0.5164490708 0 -2.9731944792 -0.2150358096 0.2000374314 0 -0.6613122503 -0.4791849398 2.6052186491 0 0.358475532 1.3126823974 -2.2580679103 0 -0.5054247104 1.8124661134 -0.1950317903 0 1.8329587237 1.8650773849 -0.5981852028 0 4.030869148 1.5841316581 -0.4112401571 0 -0.3438100741 1.5094354834 1.243833192 0 -1.3419635931 2.2538602674 2.1373898793 0 -1.8605285835 1.7102082335 -0.7847074571 0 -0.3342838358 -0.0009358531 1.5483432197 0 0.5142892625 1.6254338188 -1.0969350456 0 -1.2432712884 3.7736356123 1.9978938386 0 -2.3811548344 0.3210388319 -0.9159990562 0 0.2437707309 -2.1358452588 0.6649918595 0 0.7376787153 -2.6837909626 -0.6612864884 0 -2.3446490928 -0.6067114658 -1.9086374231 0 0.7185728879 -4.2240550552 -0.7170208302 0 2.3022084646 2.9140827795 0.1872102316 0 2.9330859047 1.110405322 -0.9388745837 0 -2.9521596651 -1.7936426207 -1.3796011214 0 -3.310323312 -1.5022985123 -0.1010638547 0 3.6504911629 2.7168924678 0.2841138331 0 1.6254183247 -4.8840310619 0.2862103902 0 2.7145602627 -5.5852397819 -0.0201390185 0 0.6567506607 1.8362986325 1.5317261951 0 -2.3566626502 1.9017989033 1.9360657077 0 -1.1273937928 1.9513686129 3.1636655652 0 -1.8121461256 2.1637043339 -1.7719111536 0 -2.5396783658 2.3027516773 -0.1729308218 0 -1.9652117454 4.2685312248 2.651393557 0 -0.24652722 4.1291484719 2.277119431 0 -1.4360794851 4.1033927905 0.9735986716 0 -0.7509168236 -2.5133699919 0.9138693167 0 0.9168572869 -2.3589024893 1.4952477181 0 1.7527750931 -2.3201381128 -0.8478464817 0 0.0961172099 -2.284147402 -1.4512422752 0 -1.9065210006 -0.4605678418 -2.8823542567 0 1.000240584 -4.5400365002 -1.7258746115 0 -0.3122562406 -4.5665093786 -0.5557194206 0 1.6494786555 3.6912686688 0.5451993724 0 2.8358978559 0.2334953057 -1.5585553544 0 -3.1038082581 -2.7339821132 -1.8856078523 0 -3.796670844 -2.0580629911 0.6827121548 0 4.3727515278 3.3282771218 0.802222204 0 1.3591345883 -4.7628193739 1.3348569226 0 3.3389024409 -6.0325514668 0.745130371 0 3.0198884352 -5.7371154742 -1.0516221605