Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pefurazoate CONF10 water EM64L-G16RevC.01 11-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 scrf=(smd,Solvent=Water) 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-3047260/Gau-9084.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3047260/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF10/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF10 water 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 1.3187 1.4379 1.3575 1.3485 1.2051 1.2123 1.4664 1.4656 1.3548 1.4142 1.3788 1.3622 1.2986 1.3736 1.522 1.5307 1.0917 1.5199 1.0903 1.0905 1.4892 1.087 1.0895 1.0913 1.0903 1.0895 1.3561 1.5107 1.0927 1.0914 1.5289 1.0926 1.0941 1.426 1.0774 1.4943 1.0912 1.0954 1.3564 1.0767 1.0789 1.353 1.0777 1.0779 1.0778 1.3284 1.087 1.0824 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.852 107.7448 116.2508 121.6735 116.1483 129.2659 123.8576 106.8304 105.5595 113.5641 110.4395 108.571 112.708 106.3336 104.6648 112.8388 111.7489 106.7391 110.4517 108.8795 105.8305 113.9953 108.1336 108.2679 110.2835 109.8973 105.9241 124.435 110.5669 124.8928 125.1046 118.6735 116.174 111.468 112.7457 110.1084 107.7994 107.2928 107.1805 117.3812 109.4456 133.1302 107.6673 109.6312 109.1976 111.3667 110.6246 108.3311 113.7099 107.212 109.3221 109.4587 110.6257 106.1863 106.5589 126.1071 127.3335 112.1738 110.7752 108.4203 109.2417 109.5534 106.5086 105.179 123.0862 131.6446 111.7501 122.5608 125.6871 106.0076 127.485 126.5067 110.2389 116.693 133.065 110.675 121.8981 127.4237 124.5084 116.4113 119.0749 121.6747 121.7582 116.5613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.5331 176.9549 -178.9153 59.7807 -58.7596 -177.2609 0.6671 -0.4459 -179.8821 -50.9918 76.742 -169.0391 157.1674 -75.0988 39.1201 -62.4373 174.5333 60.1945 90.9842 -32.0452 -146.384 146.3278 -36.2309 -5.54 171.9013 136.6156 -40.9987 -40.5809 141.8049 -177.7139 -0.8057 -0.146 176.7623 178.3472 -2.132 0.6146 -179.8646 -0.8024 179.6948 0.7046 -178.6888 -58.1654 67.0195 -177.7236 175.2851 -59.53 55.7269 61.1673 -173.6479 -58.391 51.714 -131.8842 179.9165 -3.6816 -64.9558 111.446 -56.9123 64.4903 -175.8679 177.202 -61.3954 58.2464 61.4021 -177.1952 -57.5534 103.7171 -73.6053 -134.432 48.2456 -18.019 164.6586 -0.6191 179.609 176.8595 -2.9123 -68.7979 170.0747 55.3747 51.4159 -69.7115 175.5885 171.9526 50.8252 -63.8748 174.4244 52.0644 -64.4666 -65.7125 171.9275 55.3965 50.9591 -71.4008 172.0682 0.3386 -179.945 -179.8932 -0.1769 -123.9656 55.1846 -0.7389 178.4113 115.5798 -65.2699 -0.3367 179.0149 -176.8698 2.4818 0.0649 179.3754 -179.6551 -0.3446 179.5518 -1.3554 0.4226 179.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2429.8408967258 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= 1.03D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 49 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00386 0.00433 0.00561 0.00620 0.00652 0.00695 0.00961 0.01004 0.01294 0.01561 0.01692 0.01801 0.02011 0.02119 0.02255 0.02301 0.02475 0.02507 0.02594 0.02640 0.02758 0.02998 0.03059 0.03239 0.03487 0.03572 0.03946 0.04119 0.04378 0.04696 0.04885 0.04917 0.05026 0.05315 0.05477 0.05508 0.05613 0.05729 0.05837 0.06217 0.06645 0.06743 0.06978 0.07766 0.08467 0.08496 0.09356 0.10524 0.10754 0.11282 0.12297 0.12606 0.12888 0.13826 0.15115 0.15277 0.15811 0.15921 0.15965 0.15985 0.16006 0.16010 0.16022 0.16060 0.16098 0.16152 0.16563 0.20564 0.21210 0.21736 0.22031 0.22235 0.22467 0.22863 0.23019 0.23527 0.23846 0.24354 0.24858 0.25119 0.25489 0.26145 0.27119 0.27720 0.29509 0.30043 0.30576 0.30796 0.31153 0.32452 0.33146 0.33831 0.34245 0.34364 0.34435 0.34526 0.34552 0.34664 0.34750 0.34770 0.34837 0.34902 0.34953 0.35027 0.35177 0.35316 0.35420 0.35423 0.35718 0.35994 0.36266 0.36282 0.36302 0.36436 0.36535 0.36654 0.38241 0.39966 0.43180 0.44971 0.45300 0.46836 0.47642 0.48762 0.50649 0.52423 0.53376 0.54336 0.55681 0.60025 0.61164 0.66396 0.74600 0.90485 0.96639 1.02889 1.19003 -4.70637632e-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 2.50350 2.76130 2.60632 2.59172 2.29771 2.31475 2.80051 2.80805 2.56434 2.70519 2.62894 2.59308 2.48013 2.62482 2.89185 2.90613 2.05974 2.88788 2.06444 2.06279 2.81200 2.05386 2.05537 2.06755 2.06527 2.06501 2.56823 2.86279 2.06399 2.06117 2.90642 2.06913 2.06925 2.71344 2.03777 2.83538 2.06367 2.07333 2.57605 2.03531 2.03720 2.56506 2.03871 2.03640 2.03779 2.51993 2.05947 2.05128 2.05393 2.07892 1.86929 2.06037 2.14260 2.01009 2.26150 2.15254 1.86799 1.84252 1.98613 1.95389 1.87984 1.96208 1.86519 1.80284 1.96850 1.92816 1.85441 1.93923 1.91418 1.85385 1.98915 1.87761 1.88433 1.90570 1.92360 1.87996 2.17593 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0.00005 0.00007 -0.00005 -0.00005 -0.00003 0.00011 0.00016 0.00014 0.00017 0.00022 0.00021 -0.00005 -0.00004 -0.00013 -0.00012 -0.00006 -0.00006 0.00033 0.00032 0.00030 0.00034 -0.00003 0.00001 -0.00014 -0.00038 0.00017 -0.00007 -0.00024 0.00002 0.00022 0.00007 -0.00001 -0.00003 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00021 -0.00021 -0.00023 -0.00023 -0.00024 -0.00024 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00019 -0.00021 -0.00020 -0.00021 -0.00050 -0.00048 -0.00050 -0.00048 -0.00052 -0.00050 0.00003 -0.00001 0.00001 -0.00003 -0.00000 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00000 -0.00001 -0.00014 -0.00014 -0.00014 -0.00012 -0.00012 -0.00013 -0.00010 -0.00010 -0.00011 -0.00001 -0.00007 0.00003 -0.00003 0.00038 0.00039 0.00036 0.00037 0.00039 0.00040 -0.00011 0.00004 -0.00016 -0.00001 -0.00000 0.00002 0.00005 0.00007 -0.00002 -0.00002 -0.00003 -0.00003 2.50348 2.76132 2.60630 2.59171 2.29772 2.31476 2.80051 2.80804 2.56431 2.70517 2.62894 2.59308 2.48013 2.62483 2.89187 2.90615 2.05974 2.88789 2.06443 2.06278 2.81200 2.05386 2.05537 2.06755 2.06527 2.06502 2.56823 2.86279 2.06399 2.06117 2.90643 2.06913 2.06925 2.71344 2.03777 2.83538 2.06367 2.07333 2.57604 2.03531 2.03720 2.56506 2.03871 2.03640 2.03779 2.51993 2.05947 2.05128 2.05393 2.07897 1.86929 2.06038 2.14255 2.01017 2.26143 2.15260 1.86799 1.84252 1.98612 1.95388 1.87986 1.96210 1.86517 1.80286 1.96850 1.92816 1.85440 1.93922 1.91417 1.85388 1.98916 1.87764 1.88433 1.90564 1.92362 1.87997 2.17594 1.93897 2.16549 2.17516 2.06519 2.04265 1.93551 1.95445 1.92318 1.88269 1.88582 1.87981 2.03489 1.91198 2.33513 1.86032 1.87918 1.89368 1.96422 1.95240 1.91072 1.97420 1.87913 1.89676 1.92137 1.91894 1.87011 1.86412 2.19376 2.22513 1.95777 1.91733 1.89098 1.91548 1.91323 1.86666 1.83714 2.13053 2.31492 1.94602 2.12546 2.21159 1.85743 2.22282 2.20291 1.92190 2.02424 2.33701 1.93099 2.12456 2.22758 2.17731 2.02492 2.08080 2.12377 2.11787 2.04154 0.00883 3.07278 -2.93337 1.23836 -0.82805 -3.08902 0.00741 -0.01024 3.13878 -0.85901 1.38962 -2.92326 2.69539 -1.33917 0.63114 -1.31508 2.85264 0.82818 1.44450 -0.67096 -2.69542 2.69777 -0.46524 -0.04188 3.07830 2.29501 -0.82657 -0.78777 2.37383 -3.09379 0.01511 -0.00358 3.10532 3.10632 -0.05104 0.01213 3.13796 -0.01514 -3.14001 0.01279 -3.11823 -1.01099 1.17100 -3.10862 3.02775 -1.07345 0.93011 1.06168 -3.03952 -1.03596 0.61197 -2.60672 2.87316 -0.34552 -1.40577 1.65873 -0.97454 1.12950 -3.06175 3.13269 -1.04645 1.04549 1.08840 -3.09074 -0.99880 1.38697 -1.69564 -2.79639 0.40419 -0.73467 2.46590 -0.00199 -3.12494 3.08364 -0.03931 -1.08895 3.06740 1.04732 0.96722 -1.15962 3.10349 3.12702 1.00019 -1.01989 3.08879 0.95336 -1.08010 -1.09144 3.05632 1.02286 0.96493 -1.17050 3.07923 -0.00422 -3.13840 3.11829 -0.01589 -2.08544 1.03708 0.05103 -3.10963 2.09630 -1.06437 -0.00553 3.12471 -3.10946 0.02078 0.00895 3.14127 -3.13994 -0.00762 3.13090 -0.01435 0.00895 -3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001517 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.353189e-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 1.3248 1.4612 1.3792 1.3715 1.2159 1.2249 1.482 1.486 1.357 1.4315 1.3912 1.3722 1.3124 1.389 1.5303 1.5379 1.09 1.5282 1.0925 1.0916 1.488 1.0869 1.0877 1.0941 1.0929 1.0928 1.359 1.5149 1.0922 1.0907 1.538 1.0949 1.095 1.4359 1.0783 1.5004 1.092 1.0972 1.3632 1.077 1.078 1.3574 1.0788 1.0776 1.0783 1.3335 1.0898 1.0855 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 119.1132 107.1023 118.0508 122.7617 115.1696 129.5747 123.3317 107.0277 105.5684 113.7971 111.9494 107.707 112.419 106.8676 103.2954 112.787 110.4752 106.2497 111.1099 109.6742 106.218 113.9697 107.5793 107.9644 109.1886 110.2142 107.714 124.6717 111.0956 124.0726 124.6247 118.3245 117.0399 110.8961 111.9813 110.1907 107.8703 108.0494 107.7054 116.5873 109.5478 133.7967 106.5911 107.6684 108.4998 112.5397 111.8648 109.4758 113.1141 107.666 108.6771 110.0849 109.9479 107.1489 106.8068 125.6929 127.4906 112.1712 109.8566 108.3462 109.7488 109.62 106.9503 105.2607 122.0703 132.6349 111.499 121.7796 126.7146 106.4229 127.3579 126.2177 110.1171 115.9801 133.901 110.6374 121.7284 127.631 124.7509 116.0191 119.2212 121.6827 121.3451 116.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.507 176.0583 -168.0801 70.9436 -47.4522 -176.9873 0.4259 -0.5879 179.8389 -49.2204 79.6167 -167.4946 154.4372 -76.7257 36.163 -75.3549 163.4351 47.4428 82.7542 -38.4557 -154.4481 154.5733 -26.6536 -2.3922 176.3809 131.4976 -47.3554 -45.1547 135.9923 -177.2784 0.8461 -0.2033 177.9213 177.9867 -2.9025 0.6849 179.7957 -0.8539 -179.9109 0.7204 -178.6657 -57.9245 67.0948 -178.1107 173.4773 -61.5035 53.291 60.8305 -174.1502 -59.3557 35.0752 -149.3418 164.6333 -19.7836 -80.5309 95.0522 -55.8257 64.7265 -175.414 179.5012 -59.9466 59.9129 62.3731 -177.0747 -57.2152 79.4962 -97.1257 -160.1925 23.1856 -42.064 141.3142 -0.1154 -179.045 176.6791 -2.2505 -62.3919 175.7509 60.0094 55.418 -66.4392 177.8193 179.1636 57.3063 -58.4351 176.9823 54.6312 -61.8771 -62.5276 175.1213 58.613 55.2925 -67.0586 176.4331 -0.2411 -179.8135 178.6633 -0.9091 -119.5088 59.3979 2.9035 -178.1898 120.0865 -61.0069 -0.3104 179.0303 -178.15 1.1907 0.513 179.9805 -179.9082 -0.4407 179.389 -0.8206 0.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0641881151 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.915186 0.000000 2.233544 3.120719 0.000000 3.469198 4.665951 5.095474 0.000000 2.755090 3.369309 3.484758 2.279145 0.000000 3.118082 5.549987 4.758185 2.261636 2.350695 0.000000 4.308046 7.539948 6.118424 4.077705 4.498148 2.202902 0.000000 2.345260 3.452288 2.430159 3.544756 1.466436 2.857955 4.628891 0.000000 3.691442 3.484648 2.839181 4.775352 2.500279 4.168128 5.905839 1.521987 0.000000 3.578449 2.433045 3.873130 2.719490 1.465573 3.679083 5.859546 2.489879 2.963256 0.000000 1.318738 3.193820 1.205120 3.985713 2.461930 3.563504 5.023848 1.530666 2.541267 3.152529 0.000000 2.838517 4.381750 4.311779 1.212349 1.354832 1.414186 3.548121 2.464230 3.742210 2.394488 3.145325 0.000000 4.877479 4.574440 4.344049 5.139841 3.010427 4.390490 6.092866 2.534221 1.519898 3.473812 3.899152 4.110907 0.000000 3.336920 1.357459 3.389159 3.355031 2.478021 4.527043 6.562302 3.053176 3.565697 1.489167 2.972474 3.241335 4.504587 0.000000 1.437936 4.553587 2.707143 4.496702 4.133441 4.338183 5.116526 3.707956 4.912169 4.749258 2.374196 4.110357 6.211862 4.140754 0.000000 2.380846 5.681139 4.175987 4.456940 4.804544 4.384023 4.713345 4.691372 6.071525 5.498649 3.625707 4.341307 7.216545 5.001830 1.510705 0.000000 3.358231 2.215261 3.837763 3.432613 3.331353 4.899745 6.728289 3.934722 4.721109 2.611104 3.445804 3.652417 5.749978 1.356100 3.757284 4.375428 0.000000 3.002097 5.563657 4.915342 3.764826 4.733975 4.405668 5.004793 5.070256 6.488012 5.176809 4.228275 4.069161 7.523139 4.652348 2.545010 1.528856 3.776839 0.000000 3.997563 6.285251 5.244535 3.485667 2.996469 1.378776 2.245500 3.137049 4.112056 4.388416 4.143813 2.523716 3.976844 5.426015 5.263727 5.446615 6.018574 5.683218 0.000000 3.409033 6.475996 5.387412 2.858718 3.549187 1.362174 1.298578 3.920384 5.329778 4.804332 4.230315 2.449881 5.673946 5.415643 4.282435 3.893239 5.494954 3.947284 2.200938 0.000000 3.964486 2.216173 3.854633 4.826377 4.453633 6.099032 7.827213 4.709833 5.277745 3.707784 3.898492 4.939275 6.482389 2.230415 3.977037 4.784178 1.425999 4.387651 7.160794 6.639551 0.000000 4.237986 1.348491 3.420925 5.374468 4.418456 6.381681 8.223323 4.427036 4.609202 3.579056 3.734526 5.239106 5.832339 2.185618 4.447626 5.549113 2.219967 5.413411 7.248200 7.116516 1.353017 0.000000 4.604313 7.438460 6.038064 4.356371 4.227957 2.172638 1.373565 4.229717 5.257216 5.646035 4.972540 3.562115 5.177853 6.564925 5.653591 5.583881 7.000090 5.948655 1.356446 2.128353 8.109468 8.296338 0.000000 4.296227 6.972347 6.335536 4.408292 5.816130 4.998370 5.105391 6.271431 7.748617 6.333793 5.577755 4.892239 8.656005 5.962573 3.863923 2.508975 5.063583 1.494337 6.250044 4.202466 5.741466 6.841175 6.268640 0.000000 4.969607 7.497854 7.117848 4.135977 5.935242 4.849494 4.857802 6.618782 8.110622 6.466243 6.210236 4.808523 8.820115 6.336503 4.859709 3.592954 5.534232 2.499418 6.084546 3.985082 6.436667 7.531589 6.052666 1.328446 0.000000 2.586530 4.535889 3.014613 3.824170 2.088505 2.439130 3.856257 1.091668 2.107774 3.395943 2.093021 2.631939 2.737778 4.073380 3.925630 4.738261 4.838468 5.279903 2.370829 3.406285 5.656561 5.456389 3.320505 6.330140 6.617742 0.000000 4.023013 2.674683 2.837783 5.042541 2.842641 4.887480 6.765982 2.175969 1.090262 2.751539 2.811353 4.183866 2.157961 3.075966 5.112510 6.358804 4.307766 6.659907 5.024719 6.049828 4.688016 3.833042 6.217429 8.004374 8.420411 3.036093 0.000000 3.920634 4.104832 2.684546 5.621982 3.401516 4.740473 6.193127 2.112301 1.090544 3.975081 2.704399 4.533291 2.138235 4.370325 4.977601 6.231218 5.418020 6.880243 4.553038 5.765392 5.792049 5.053643 5.521807 8.158563 8.631797 2.373628 1.739725 0.000000 4.288821 3.227228 4.896183 2.387137 2.078751 3.837372 6.005400 3.393615 3.931282 1.087030 4.095842 2.486166 4.171235 2.126404 5.418353 5.935865 2.911455 5.359437 4.621829 4.906481 4.164697 4.251355 5.855484 6.342863 6.275759 4.153135 3.764193 4.977486 0.000000 4.325738 2.515057 4.138520 3.691850 2.082326 4.357921 6.534255 2.734588 2.607307 1.089543 3.611212 3.228824 2.876143 2.123468 5.526022 6.420936 3.428197 6.213399 4.791741 5.596494 4.290689 3.831170 6.117096 7.402002 7.541966 3.650547 2.213781 3.660864 1.737422 0.000000 5.014920 5.451177 4.753952 5.280176 3.329121 4.088251 5.498466 2.782757 2.171403 4.140079 4.189066 4.167464 1.091264 5.239149 6.368608 7.254665 6.389327 7.653251 3.364396 5.296130 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1.077041 3.246603 7.466573 7.234248 2.237677 7.159703 6.979339 2.286268 4.650141 4.144992 4.537141 4.581395 2.558813 3.350579 4.258309 6.602547 6.083315 7.260550 5.702064 6.577448 5.595527 7.208214 0.000000 3.349875 5.845533 5.431101 2.805507 3.887026 2.145518 2.139232 4.389809 5.898201 4.928058 4.359404 2.741368 6.450996 5.126088 3.912031 3.186661 5.184243 3.062262 3.249189 1.078041 5.962233 6.290507 3.205820 3.185607 2.949047 4.103959 6.439620 6.358334 5.040548 5.869277 6.210748 6.351382 7.533144 4.760287 4.473486 4.093320 2.509025 5.028455 2.587099 4.117456 4.225475 0.000000 4.752354 3.277418 5.699117 5.374364 5.511834 6.845174 8.346561 6.041569 6.767101 4.747207 5.319891 5.730518 7.871709 3.290423 4.578268 4.822697 2.259560 3.968261 8.087812 7.099167 1.078836 2.176426 8.888740 4.976704 5.721971 6.916739 6.199685 7.347989 5.063321 5.351722 8.542140 7.610335 8.544474 3.763037 5.519826 5.152753 5.792393 2.746864 3.923022 3.038764 8.405675 6.480741 0.000000 4.146520 2.082559 3.907233 6.080957 5.119402 6.854827 8.431379 5.001207 5.287447 4.496760 4.069258 5.874269 6.620324 3.207598 4.030412 5.068851 3.307823 4.994805 7.797053 7.351761 2.243274 1.077618 8.677437 6.398913 7.310723 5.956787 4.564964 5.580238 5.293086 4.660818 7.385463 6.677685 7.072256 3.064129 4.586785 5.421090 5.979030 4.338895 4.893775 4.327604 7.919825 7.046016 2.743660 0.000000 5.600791 8.069166 6.492273 5.424932 5.224271 3.244085 2.160449 5.040300 5.956595 6.671584 5.697523 4.624519 5.829449 7.568771 6.522437 6.483187 8.257757 6.976518 2.194581 3.175936 9.145048 8.999537 1.078350 7.310486 7.053927 4.028248 6.969645 6.063103 6.878684 7.111141 4.948523 6.068144 6.704489 7.514748 6.490110 7.311465 5.581339 8.308014 6.432165 7.967624 2.751847 4.193708 9.936503 9.609380 0.000000 4.960169 6.746615 6.957752 5.459451 6.653679 5.959905 5.917836 7.093695 8.535610 7.053220 6.276677 5.868951 9.530497 6.333275 4.280720 2.848775 5.607121 2.207622 7.193856 5.098746 5.596279 6.313100 7.140735 1.089823 2.093998 7.226620 8.674868 8.914443 7.226227 8.065007 9.595910 9.431687 10.531545 4.556152 4.959909 2.688903 3.120093 5.416881 3.088445 2.560067 8.094262 4.058872 5.406949 6.833603 8.045037 0.000000 5.972042 7.715182 8.199969 4.968750 6.811033 5.676493 5.489836 7.601523 9.085730 7.252758 7.250419 5.683224 9.747259 6.897170 5.837596 4.465520 6.175743 3.501678 6.864463 4.736462 6.666088 7.563634 6.736918 2.115884 1.085489 7.608225 9.342307 9.640939 7.091154 8.335479 9.693587 9.452611 10.815923 6.278239 6.596570 4.742723 4.316865 5.608503 3.713944 4.125822 7.786734 3.713429 6.604605 8.323890 7.609085 2.435805 0.000000 4.695311 6.261072 6.938080 3.122142 5.064707 4.102757 4.485003 6.000985 7.442167 5.488803 5.871688 3.913777 8.011754 5.304495 4.953845 3.888573 4.741863 2.770965 5.379033 3.454427 5.509931 6.341633 5.528856 2.113627 1.086892 6.072714 7.695646 8.093744 5.279857 6.570505 8.001841 7.652061 9.077440 5.410040 5.823504 4.560376 3.757791 4.161790 2.433823 3.516270 6.201712 2.497629 5.698720 7.215969 6.507935 3.072693 1.851982 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539889 0.2478036 0.1699588 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 710 711 711 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2421.5149507841 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 -0.0647345479 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2380.9759281919 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 -0.0624614146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2328.1513440353 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 -0.0566339037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.4277602673 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 -0.0629506535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2418.6377355095 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 -0.0642855653 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2417.6285544779 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 -0.0641828094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2413.6375962653 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 -0.0637547747 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2413.7768702097 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 -0.0637422041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2415.8250780383 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 -0.0639705109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2416.1445256527 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 -0.0639740310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2416.8277397683 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 -0.0640274936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2417.5029674725 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 -0.0640786836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2417.9040238702 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 -0.0641091998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2418.5148457091 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 -0.0641547187 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2418.7937555852 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 -0.0641679873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2419.6930527040 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 -0.0642246797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2425.1348797940 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 -0.0646463988 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2423.3397714503 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 -0.0644712123 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2421.6832613396 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 -0.0643258667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2435.3003293682 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 -0.0656030170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2442.9899474841 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 -0.0659191727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2436.4108925246 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 -0.0653371114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2421.9997936754 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 -0.0643498281 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2423.8052894741 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 -0.0648272819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2430.2586294484 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 -0.0651298050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2436.3843752714 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 -0.0657252371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2424.1597925433 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 -0.0643284205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2427.4623696481 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 -0.0647608188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2434.7723915055 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 -0.0654941838 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.3344978674 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 -0.0648104399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2427.6644427471 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 -0.0647731738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2422.1831379947 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 -0.0639350929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2427.2654296706 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 -0.0645600677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2425.6182456116 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 -0.0642905505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2424.9789924070 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 -0.0640540647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2425.3016088734 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 -0.0638181785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2426.3975699594 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 -0.0639649426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.1178460610 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 -0.0641822412 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.7658508440 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 -0.0642662932 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.2792514793 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 -0.0641926404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.3647988914 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 -0.0642146803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.7359304489 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 -0.0642557588 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.8083511927 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 -0.0642641003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2429.1255689620 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 -0.0643020610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.8073358701 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 -0.0642678999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2429.0185606599 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 -0.0642961505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2429.1118191145 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 -0.0643013126 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.9505237578 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 -0.0642862880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.41D-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= 712 710 710 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60800800170 -1164.83059597723 -0.222587975531 -1165.20199483575 -0.371398858517 -1165.26973383351 -0.067738997760 -1165.28309716701 -0.013363333499 -1165.28377730236 -0.000680135352 -1165.28383919194 -0.000061889577 -1165.28384457912 -0.000005387180 -1165.28384490340 -0.000000324285 -1165.28384499396 -0.000000090560 -1165.28384499594 -0.000000001974 -1165.28384499675 -0.000000000813 -1165.28384499681 -0.000000000064 -1165.28384499683 -0.000000000012 -1165.28384500 14 1.161098534306e+03 -7.576435791818e+03 2.820263097274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. -1.68085704e+00 1.95746368e-02 3.60104802e-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 0.007329424 0.002268551 -0.006149845 -0.006516164 0.012855474 0.011979535 -0.011716106 -0.006983630 0.010611065 -0.000955438 -0.004646304 -0.018617766 0.001716154 0.002641848 -0.000985616 -0.002074110 0.000530670 -0.000646808 0.014718242 -0.005322709 0.002838450 0.002113401 0.002434433 0.007800497 -0.003261301 0.000870297 0.003305615 -0.007581343 0.004830554 -0.004784767 0.003732474 0.007870766 -0.001795004 -0.001390744 0.003368026 0.007635677 0.000878028 0.004582753 0.000638318 0.009069812 0.006070470 -0.007667210 -0.000335388 -0.012253612 0.001597195 0.002229719 -0.001979320 0.001732154 0.004495157 -0.003477497 -0.006237537 -0.001960400 0.002157778 -0.002139727 -0.001738899 0.010460990 0.005812564 -0.002801207 -0.014479465 -0.011891948 0.000594950 -0.006630897 -0.003796197 -0.010905146 -0.011079496 0.003674634 0.005211191 0.009162872 0.008804377 -0.000514660 -0.001699053 0.000560190 0.002264070 0.002197140 -0.003748765 -0.000588961 -0.001555573 -0.001470036 -0.000377834 -0.001586220 -0.001494715 0.000385292 -0.001603245 0.001005310 0.001733978 -0.001305401 -0.000457467 -0.000752261 -0.001733997 0.000730092 0.002141002 -0.000339551 0.000083485 0.000076920 -0.000189746 -0.001970802 -0.001877906 0.001009440 0.001393285 -0.001072711 0.002220765 -0.000418928 -0.000401903 0.002098268 0.001328863 -0.000006427 -0.001870409 0.000188584 0.000119466 0.001895679 0.000049007 0.000854534 0.000124375 0.000415763 -0.000050992 0.001580345 0.001181860 -0.001346558 -0.001086323 0.000038830 -0.001364666 -0.000997008 -0.000208970 -0.002086974 0.000524649 0.000162188 -0.000101643 -0.000801087 -0.000065652 0.000052826 0.000689916 0.000423630 0.000418700 0.000464137 0.000309144 0.000360777 -0.001860479 0.000729236 0.001743204 -0.000883906 -0.001094123 -0.000459578 0.001454731 0.000612335 0.018617766 0.004789473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28852235475 -1165.28858813927 -0.000065784514 -1165.28858829004 -0.000000150771 -1165.28858909667 -0.000000806630 -1165.28858914098 -0.000000044310 -1165.28858914972 -0.000000008744 -1165.28858915036 -0.000000000641 -1165.28858915039 -0.000000000027 -1165.28858915052 -0.000000000130 -1165.28858915 9 1.160435459811e+03 -7.574262710625e+03 2.819638828468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT636661.100S Tue Jan 11 23:01:10 2022 1.20155934e+00 1.45272895e+00 1.17484809e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2885892 8.376E-9 6.171E-6 -14.3380168,22.1303318,-7.792315,0.8847944,6.6432266,7.7944019 C01 [X(C18H23N3O4)] -1.768932 0.4466212 0.4750928 -0.000004659 0.000000169 -0.000003372 0.000006687 -0.000004582 -0.000009649 -0.000011421 -0.000005854 0.000011034 0.000005579 -0.000003731 -0.000014404 0.000003785 -0.000005194 -0.000006678 -0.000006961 -0.000017370 0.000016276 0.000002115 -0.000014512 0.000023245 0.000020580 0.000001517 -0.000001646 -0.000011181 -0.000002913 -0.000002937 0.000004980 0.000004705 -0.000001047 0.000005373 0.000000692 -0.000011778 -0.000006192 0.000006985 0.000012512 -0.000000033 0.000002050 -0.000003078 -0.000012830 0.000009141 0.000015560 0.000000989 -0.000002229 -0.000005283 0.000002049 0.000001690 0.000002685 0.000005755 -0.000000802 -0.000005405 -0.000001049 0.000005036 -0.000000662 -0.000015742 0.000006183 0.000007937 0.000007018 0.000010786 -0.000019636 0.000006040 -0.000004513 -0.000004594 -0.000000653 0.000007246 0.000002854 0.000002399 0.000007005 -0.000012443 -0.000000429 -0.000000823 0.000001103 0.000005588 0.000000090 0.000003232 0.000001140 0.000000467 0.000001496 -0.000002463 0.000001932 -0.000000076 0.000001095 -0.000001472 -0.000001968 -0.000003095 -0.000001019 -0.000002493 0.000001175 -0.000002888 -0.000001605 -0.000003120 0.000000508 0.000001055 0.000000948 -0.000000218 -0.000000119 -0.000003220 -0.000000673 -0.000000492 -0.000001340 0.000000681 -0.000000169 0.000000165 -0.000003003 0.000000295 -0.000000886 0.000000564 0.000003078 -0.000000567 -0.000000177 0.000000244 -0.000000620 0.000001201 -0.000001563 -0.000000858 0.000005618 0.000000743 0.000003556 -0.000003967 0.000000793 -0.000003361 -0.000000613 0.000005201 0.000001825 0.000003209 0.000008079 0.000000067 -0.000000096 -0.000001447 -0.000000125 -0.000002519 -0.000003481 -0.000001626 0.000000856 0.000001607 -0.000000298 -0.000000315 -0.000003291 0.000003119 0.000001083 0.000001299 0.000000705 0.000000070 -0.000001012 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-BELVIS25 PAULAPLA Optimization pefurazoate CONF10 water 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 CONF10 water 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/water/CONF10/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 1.3248 1.4612 1.3792 1.3715 1.2159 1.2249 1.482 1.486 1.357 1.4315 1.3912 1.3722 1.3124 1.389 1.5303 1.5379 1.09 1.5282 1.0925 1.0916 1.488 1.0869 1.0877 1.0941 1.0929 1.0928 1.359 1.5149 1.0922 1.0907 1.538 1.0949 1.095 1.4359 1.0783 1.5004 1.092 1.0972 1.3632 1.077 1.078 1.3574 1.0788 1.0776 1.0783 1.3335 1.0898 1.0855 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 119.1132 107.1023 118.0508 122.7617 115.1696 129.5747 123.3317 107.0277 105.5684 113.7971 111.9494 107.707 112.419 106.8676 103.2954 112.787 110.4752 106.2497 111.1099 109.6742 106.218 113.9697 107.5793 107.9644 109.1886 110.2142 107.714 124.6717 111.0956 124.0726 124.6247 118.3245 117.0399 110.8961 111.9813 110.1907 107.8703 108.0494 107.7054 116.5873 109.5478 133.7967 106.5911 107.6684 108.4998 112.5397 111.8648 109.4758 113.1141 107.666 108.6771 110.0849 109.9479 107.1489 106.8068 125.6929 127.4906 112.1712 109.8566 108.3462 109.7488 109.62 106.9503 105.2607 122.0703 132.6349 111.499 121.7796 126.7146 106.4229 127.3579 126.2177 110.1171 115.9801 133.901 110.6374 121.7284 127.631 124.7509 116.0191 119.2212 121.6827 121.3451 116.9719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.507 176.0583 -168.0801 70.9436 -47.4522 -176.9873 0.4259 -0.5879 179.8389 -49.2204 79.6167 -167.4946 154.4372 -76.7257 36.163 -75.3549 163.4351 47.4428 82.7542 -38.4557 -154.4481 154.5733 -26.6536 -2.3922 176.3809 131.4976 -47.3554 -45.1547 135.9923 -177.2784 0.8461 -0.2033 177.9213 177.9867 -2.9025 0.6849 179.7957 -0.8539 -179.9109 0.7204 -178.6657 -57.9245 67.0948 -178.1107 173.4773 -61.5035 53.291 60.8305 -174.1502 -59.3557 35.0752 -149.3418 164.6333 -19.7836 -80.5309 95.0522 -55.8257 64.7265 -175.414 179.5012 -59.9466 59.9129 62.3731 -177.0747 -57.2152 79.4962 -97.1257 -160.1925 23.1856 -42.064 141.3142 -0.1154 -179.045 176.6791 -2.2505 -62.3919 175.7509 60.0094 55.418 -66.4392 177.8193 179.1636 57.3063 -58.4351 176.9823 54.6312 -61.8771 -62.5276 175.1213 58.613 55.2925 -67.0586 176.4331 -0.2411 -179.8135 178.6633 -0.9091 -119.5088 59.3979 2.9035 -178.1898 120.0865 -61.0069 -0.3104 179.0303 -178.15 1.1907 0.513 179.9805 -179.9082 -0.4407 179.389 -0.8206 0.5148 -179.6948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00224 0.00255 0.00302 0.00336 0.00421 0.00472 0.00517 0.00589 0.00612 0.00875 0.01144 0.01196 0.01270 0.01316 0.01475 0.01775 0.01981 0.02114 0.02254 0.02578 0.02694 0.03082 0.03150 0.03312 0.03776 0.03817 0.03888 0.04038 0.04174 0.04261 0.04397 0.04473 0.04540 0.04546 0.04693 0.04938 0.05205 0.05415 0.05552 0.05917 0.06000 0.06074 0.06220 0.06505 0.06860 0.07150 0.07196 0.07858 0.08877 0.08900 0.09335 0.09848 0.09921 0.10026 0.10241 0.10419 0.10530 0.10689 0.11095 0.11406 0.11852 0.12178 0.12542 0.12875 0.13457 0.14283 0.14423 0.15473 0.15652 0.16100 0.16811 0.18031 0.18709 0.19481 0.20046 0.20646 0.21257 0.21699 0.22026 0.22350 0.22552 0.23569 0.24330 0.24574 0.24802 0.26583 0.27182 0.27599 0.28312 0.28991 0.29145 0.30834 0.31298 0.31864 0.32405 0.32457 0.32622 0.32772 0.33118 0.33220 0.33347 0.33535 0.33551 0.33869 0.34019 0.34167 0.34333 0.34354 0.34374 0.34468 0.34734 0.35149 0.35462 0.35485 0.35832 0.37041 0.37068 0.37141 0.37436 0.37533 0.37559 0.38327 0.39576 0.39961 0.42036 0.42503 0.45194 0.45899 0.46301 0.48070 0.53644 0.55733 0.57337 0.61527 0.64771 0.76353 0.76998 0.80733 Angle between quadratic step and forces= 78.34 degrees. 1 2 0.00057183 0.00000016 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 2.50350 2.76130 2.60632 2.59172 2.29771 2.31475 2.80051 2.80805 2.56434 2.70519 2.62894 2.59308 2.48013 2.62482 2.89185 2.90613 2.05974 2.88788 2.06444 2.06279 2.81200 2.05386 2.05537 2.06755 2.06527 2.06501 2.56823 2.86279 2.06399 2.06117 2.90642 2.06913 2.06925 2.71344 2.03777 2.83538 2.06367 2.07333 2.57605 2.03531 2.03720 2.56506 2.03871 2.03640 2.03779 2.51993 2.05947 2.05128 2.05393 2.07892 1.86929 2.06037 2.14260 2.01009 2.26150 2.15254 1.86799 1.84252 1.98613 1.95389 1.87984 1.96208 1.86519 1.80284 1.96850 1.92816 1.85441 1.93923 1.91418 1.85385 1.98915 1.87761 1.88433 1.90570 1.92360 1.87996 2.17593 1.93898 2.16548 2.17511 2.06515 2.04273 1.93550 1.95444 1.92319 1.88269 1.88582 1.87981 2.03483 1.91197 2.33519 1.86037 1.87917 1.89368 1.96419 1.95241 1.91071 1.97421 1.87913 1.89677 1.92134 1.91895 1.87010 1.86413 2.19375 2.22513 1.95776 1.91736 1.89100 1.91548 1.91323 1.86663 1.83715 2.13053 2.31492 1.94602 2.12545 2.21159 1.85743 2.22281 2.20292 1.92191 2.02423 2.33701 1.93099 2.12456 2.22758 2.17731 2.02492 2.08080 2.12376 2.11787 2.04155 0.00885 3.07280 -2.93355 1.23820 -0.82820 -3.08901 0.00743 -0.01026 3.13878 -0.85906 1.38957 -2.92333 2.69544 -1.33912 0.63116 -1.31519 2.85248 0.82803 1.44433 -0.67118 -2.69563 2.69781 -0.46519 -0.04175 3.07843 2.29507 -0.82651 -0.78810 2.37351 -3.09409 0.01477 -0.00355 3.10531 3.10645 -0.05066 0.01195 3.13803 -0.01490 -3.14004 0.01257 -3.11830 -1.01097 1.17102 -3.10862 3.02775 -1.07344 0.93010 1.06169 -3.03949 -1.03595 0.61218 -2.60651 2.87339 -0.34529 -1.40553 1.65897 -0.97434 1.12969 -3.06155 3.13289 -1.04627 1.04568 1.08862 -3.09054 -0.99859 1.38747 -1.69516 -2.79589 0.40467 -0.73415 2.46640 -0.00201 -3.12492 3.08363 -0.03928 -1.08894 3.06743 1.04736 0.96723 -1.15958 3.10353 3.12699 1.00018 -1.01988 3.08892 0.95349 -1.07996 -1.09131 3.05644 1.02299 0.96504 -1.17039 3.07934 -0.00421 -3.13834 3.11826 -0.01587 -2.08582 1.03669 0.05068 -3.11000 2.09590 -1.06477 -0.00542 3.12467 -3.10930 0.02078 0.00895 3.14125 -3.13999 -0.00769 3.13093 -0.01432 0.00899 -3.13627 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -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 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00003 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00005 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 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00000 -0.00006 0.00009 -0.00015 0.00011 0.00001 -0.00002 -0.00003 -0.00000 0.00005 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00003 -0.00010 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00006 0.00001 -0.00007 -0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00012 -0.00014 0.00004 0.00003 0.00003 0.00016 -0.00001 0.00002 -0.00001 0.00026 0.00023 0.00025 0.00017 0.00013 0.00015 0.00032 0.00036 0.00034 0.00037 0.00041 0.00039 -0.00011 -0.00019 -0.00018 -0.00026 -0.00008 -0.00001 0.00054 0.00062 0.00049 0.00052 -0.00005 -0.00002 -0.00035 -0.00054 0.00016 -0.00003 -0.00020 0.00001 0.00016 0.00007 -0.00016 -0.00013 -0.00011 -0.00013 -0.00010 -0.00008 -0.00011 -0.00009 -0.00007 -0.00038 -0.00039 -0.00043 -0.00044 -0.00043 -0.00045 -0.00036 -0.00035 -0.00034 -0.00039 -0.00039 -0.00038 -0.00041 -0.00040 -0.00039 -0.00060 -0.00038 -0.00059 -0.00037 -0.00060 -0.00038 0.00001 -0.00004 -0.00020 -0.00024 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00006 -0.00008 -0.00000 -0.00002 -0.00005 0.00001 -0.00003 0.00005 0.00001 0.00062 0.00062 0.00061 0.00062 0.00067 0.00067 -0.00007 0.00004 -0.00011 -0.00000 -0.00002 0.00002 0.00002 0.00006 -0.00004 -0.00009 -0.00004 -0.00009 -0.00002 -0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00000 -0.00006 0.00009 -0.00015 0.00011 0.00001 -0.00002 -0.00003 -0.00000 0.00005 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00003 -0.00010 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00006 0.00001 -0.00007 -0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00012 -0.00014 0.00004 0.00003 0.00003 0.00016 -0.00001 0.00002 -0.00001 0.00026 0.00023 0.00025 0.00017 0.00013 0.00015 0.00032 0.00036 0.00034 0.00037 0.00041 0.00039 -0.00011 -0.00019 -0.00018 -0.00026 -0.00008 -0.00001 0.00054 0.00062 0.00049 0.00052 -0.00005 -0.00002 -0.00035 -0.00054 0.00016 -0.00003 -0.00020 0.00001 0.00016 0.00007 -0.00016 -0.00013 -0.00011 -0.00013 -0.00010 -0.00008 -0.00011 -0.00009 -0.00007 -0.00038 -0.00039 -0.00043 -0.00044 -0.00043 -0.00045 -0.00036 -0.00035 -0.00034 -0.00039 -0.00039 -0.00038 -0.00041 -0.00040 -0.00039 -0.00060 -0.00038 -0.00059 -0.00037 -0.00060 -0.00038 0.00001 -0.00004 -0.00020 -0.00024 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00006 -0.00008 -0.00000 -0.00002 -0.00005 0.00001 -0.00003 0.00005 0.00001 0.00062 0.00062 0.00061 0.00062 0.00067 0.00067 -0.00007 0.00004 -0.00011 -0.00000 -0.00002 0.00002 0.00002 0.00006 -0.00004 -0.00009 -0.00004 -0.00009 2.50348 2.76130 2.60628 2.59171 2.29773 2.31477 2.80053 2.80804 2.56431 2.70518 2.62895 2.59308 2.48014 2.62483 2.89187 2.90615 2.05974 2.88789 2.06443 2.06278 2.81199 2.05386 2.05537 2.06754 2.06527 2.06502 2.56824 2.86278 2.06399 2.06117 2.90644 2.06912 2.06925 2.71344 2.03777 2.83538 2.06368 2.07332 2.57605 2.03531 2.03720 2.56507 2.03870 2.03640 2.03778 2.51993 2.05947 2.05128 2.05393 2.07896 1.86930 2.06037 2.14253 2.01018 2.26136 2.15266 1.86799 1.84250 1.98610 1.95389 1.87989 1.96208 1.86519 1.80284 1.96850 1.92818 1.85438 1.93924 1.91416 1.85387 1.98913 1.87766 1.88433 1.90565 1.92363 1.87996 2.17594 1.93898 2.16547 2.17518 2.06519 2.04263 1.93550 1.95447 1.92318 1.88268 1.88581 1.87982 2.03489 1.91198 2.33512 1.86034 1.87917 1.89370 1.96421 1.95240 1.91071 1.97418 1.87912 1.89677 1.92138 1.91895 1.87011 1.86412 2.19376 2.22514 1.95776 1.91734 1.89097 1.91550 1.91321 1.86668 1.83713 2.13054 2.31492 1.94603 2.12545 2.21158 1.85742 2.22284 2.20290 1.92190 2.02425 2.33700 1.93100 2.12455 2.22757 2.17731 2.02493 2.08079 2.12377 2.11787 2.04154 0.00873 3.07266 -2.93351 1.23823 -0.82817 -3.08885 0.00742 -0.01024 3.13877 -0.85880 1.38980 -2.92308 2.69561 -1.33898 0.63132 -1.31487 2.85284 0.82837 1.44471 -0.67077 -2.69524 2.69770 -0.46538 -0.04193 3.07816 2.29498 -0.82652 -0.78756 2.37413 -3.09360 0.01529 -0.00360 3.10529 3.10611 -0.05120 0.01212 3.13800 -0.01510 -3.14003 0.01274 -3.11824 -1.01113 1.17089 -3.10873 3.02762 -1.07354 0.93002 1.06158 -3.03958 -1.03602 0.61180 -2.60690 2.87297 -0.34573 -1.40596 1.65852 -0.97470 1.12934 -3.06189 3.13249 -1.04665 1.04530 1.08821 -3.09094 -0.99898 1.38687 -1.69554 -2.79647 0.40430 -0.73475 2.46602 -0.00201 -3.12496 3.08343 -0.03952 -1.08891 3.06745 1.04737 0.96726 -1.15957 3.10354 3.12703 1.00020 -1.01987 3.08890 0.95345 -1.08003 -1.09135 3.05639 1.02291 0.96503 -1.17042 3.07929 -0.00420 -3.13837 3.11831 -0.01586 -2.08520 1.03731 0.05129 -3.10938 2.09657 -1.06410 -0.00548 3.12470 -3.10941 0.02078 0.00894 3.14127 -3.13997 -0.00763 3.13089 -0.01441 0.00894 -3.13636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.002133 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.530008e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.9505237578 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 -0.0642862880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.157450 0.000000 2.250816 3.224016 0.000000 3.549840 4.395187 5.346393 0.000000 2.689630 3.176935 3.602087 2.287081 0.000000 3.158049 5.204291 4.686694 2.283334 2.378423 0.000000 4.350282 7.069152 5.874983 4.116062 4.530950 2.219326 0.000000 2.363616 3.296101 2.436921 3.603992 1.481968 2.869347 4.638424 0.000000 3.694879 3.609934 2.861683 4.808113 2.523531 4.206604 5.961844 1.530303 0.000000 3.467689 2.439994 4.170336 2.706450 1.485957 3.718253 5.897232 2.544686 3.018559 0.000000 1.324795 2.897227 1.215894 4.147901 2.503000 3.539433 4.922959 1.537860 2.549881 3.267001 0.000000 2.867925 4.090262 4.429812 1.224913 1.356988 1.431524 3.579010 2.492819 3.765075 2.400970 3.221752 0.000000 4.905013 4.778814 4.352767 5.111199 3.032148 4.459985 6.229495 2.547299 1.528198 3.498656 3.914470 4.111897 0.000000 3.200483 1.379206 3.987674 3.223614 2.493781 4.476674 6.474590 3.229495 3.815813 1.488047 3.249094 3.170499 4.682881 0.000000 1.461218 3.791230 2.741431 4.646562 4.119737 4.358607 5.074651 3.747963 4.941972 4.711744 2.402900 4.177345 6.262238 4.079842 0.000000 2.386277 4.816347 4.189239 4.523413 4.731267 4.371609 4.675275 4.701426 6.079158 5.372202 3.630299 4.342652 7.243699 4.757197 1.514925 0.000000 3.725687 2.236862 4.903347 3.395040 3.511602 5.051387 6.872780 4.376909 5.138011 2.619277 4.166930 3.756474 5.997142 1.359049 4.261395 4.599008 0.000000 2.925229 4.605026 4.986643 3.785096 4.581459 4.386365 5.026071 5.010804 6.401820 4.933571 4.217570 4.019266 7.439977 4.207998 2.547510 1.538012 3.689477 0.000000 4.070215 6.081963 5.094450 3.499839 3.076891 1.391173 2.263249 3.168557 4.192156 4.494316 4.100491 2.553845 4.118850 5.477465 5.292272 5.456291 6.240112 5.685474 0.000000 3.427812 5.964565 5.240512 2.896237 3.552771 1.372199 1.312427 3.921058 5.361846 4.804581 4.161305 2.467983 5.759433 5.277720 4.250802 3.842651 5.591708 3.939591 2.221782 0.000000 3.992865 2.236957 4.854493 4.654132 4.520380 6.044591 7.694356 5.035622 5.709264 3.722075 4.420049 4.879575 6.797201 2.244391 4.085806 4.548870 1.435888 3.810817 7.224805 6.451903 0.000000 3.655856 1.371478 3.887595 5.096037 4.320441 6.079702 7.763941 4.465100 4.906163 3.601121 3.722086 4.995295 6.137435 2.212620 3.784804 4.675077 2.237480 4.365086 7.097017 6.614171 1.357373 0.000000 4.673548 7.128017 5.789364 4.381782 4.293858 2.189054 1.388997 4.251760 5.336055 5.733414 4.882722 3.596128 5.344996 6.571547 5.646897 5.579989 7.207745 5.971130 1.363186 2.151813 8.109396 8.024104 0.000000 4.264965 6.025274 6.395974 4.376729 5.679581 5.006273 5.193309 6.241947 7.696443 6.082394 5.582743 4.838835 8.610228 5.469295 3.875930 2.521597 4.795349 1.500420 6.291686 4.240268 5.008322 5.750532 6.351328 0.000000 4.931570 6.642623 7.164538 4.055932 5.792585 4.830765 4.931298 6.571409 8.045000 6.222691 6.203697 4.726957 8.753863 5.843296 4.867174 3.582907 5.175665 2.512051 6.094361 4.008137 5.690358 6.534626 6.109493 1.333490 0.000000 2.711701 4.345199 2.902971 3.855557 2.089698 2.433777 3.879505 1.089967 2.120807 3.430463 2.079424 2.637887 2.754369 4.208391 4.035182 4.832132 5.259886 5.304157 2.357882 3.424898 5.954477 5.445789 3.327550 6.392961 6.640002 0.000000 3.934509 2.935124 2.964199 5.065869 2.847459 4.909207 6.789894 2.169071 1.092454 2.794815 2.815114 4.193566 2.175179 3.347910 5.065704 6.281478 4.692326 6.483648 5.102547 6.046081 5.138982 4.236335 6.281967 7.853624 8.273977 3.037517 0.000000 3.963265 4.205036 2.588783 5.668109 3.420587 4.761937 6.225303 2.113820 1.091579 4.033526 2.684308 4.557166 2.156425 4.649436 5.032059 6.278857 5.933734 6.838464 4.596134 5.784906 6.326396 5.384188 5.564777 8.157469 8.608092 2.388118 1.746744 0.000000 4.258203 3.319821 5.216668 2.408442 2.089231 3.889047 6.073219 3.418697 3.910841 1.086858 4.241521 2.511460 4.067109 2.111560 5.481141 5.914632 2.815282 5.246173 4.696185 4.954511 4.138007 4.314393 5.933453 6.200429 6.128123 4.143824 3.750640 4.968947 0.000000 4.116198 2.617228 4.259569 3.712821 2.094763 4.434091 6.614159 2.700477 2.569348 1.087657 3.574766 3.259544 2.901689 2.125030 5.363744 6.214087 3.381149 5.907839 4.958575 5.628087 4.295538 3.913493 6.263164 7.119205 7.301091 3.633872 2.129415 3.611782 1.756024 0.000000 5.082195 5.555770 4.680912 5.219301 3.328481 4.137010 5.644970 2.778669 2.173745 4.144775 4.181278 4.139685 1.094100 5.377515 6.447151 7.319596 6.633261 7.611452 3.481209 5.384662 7.485186 6.885289 4.603173 8.680125 8.750223 2.539146 3.084086 2.520399 4.628963 3.757102 0.000000 5.111709 4.693772 4.935804 4.602618 2.779320 4.358073 6.316413 2.863118 2.186344 2.977108 4.310973 3.784280 1.092894 4.330258 6.526001 7.378940 5.582235 7.349273 4.172510 5.720263 6.544418 6.058398 5.496191 8.452000 8.477381 3.202916 2.542343 3.078342 3.305229 2.369748 1.767859 0.000000 5.805004 5.349873 4.922643 6.150338 4.053692 5.546796 7.258645 3.488182 2.163854 4.310370 4.702763 5.185382 1.092759 5.412367 7.095796 8.176316 6.756129 8.410920 5.135666 6.836281 7.466749 6.696144 6.314074 9.628829 9.811940 3.722026 2.515369 2.476413 4.874080 3.519521 1.769760 1.764921 0.000000 2.072890 3.267984 2.870190 5.042353 4.451068 5.137038 6.081687 4.146815 5.149120 4.709557 2.752532 4.689953 6.548916 3.783338 1.092216 2.180928 3.843770 2.799457 6.124994 5.161324 3.342512 2.951261 6.612900 4.215877 5.295636 4.663554 5.038594 5.275235 5.510991 5.297018 6.899569 6.768266 7.302470 0.000000 2.082368 4.484292 2.575353 5.496127 4.723201 4.814727 5.247753 4.034206 5.099418 5.456718 2.608080 4.864526 6.455251 4.945093 1.090723 2.171501 5.269265 3.502030 5.524379 4.662376 5.029635 4.536561 5.740846 4.687035 5.688393 4.152180 5.317610 4.955225 6.301315 5.985626 6.554776 6.884723 7.221057 1.782413 0.000000 3.330350 5.546372 4.816859 5.575477 5.793199 5.425226 5.497290 5.676346 6.990848 6.371886 4.471588 5.436930 8.223344 5.627573 2.121468 1.094934 5.356596 2.172785 6.461256 4.791310 5.067383 5.191407 6.471177 2.796685 4.019588 5.800456 7.148448 7.098139 6.932693 7.185739 8.306231 8.406541 9.119407 2.529609 2.459694 0.000000 2.606941 5.470140 4.454705 4.454025 4.742487 3.854624 3.736050 4.673186 6.124814 5.637875 3.799511 4.173259 7.160158 5.294219 2.134587 1.095001 5.271716 2.171092 4.821635 3.089154 5.436704 5.538490 4.733043 2.738793 3.516740 4.557874 6.508883 6.288036 6.129189 6.485502 7.072483 7.328852 8.135076 3.066418 2.482423 1.762086 0.000000 4.306872 3.276178 5.771274 3.073351 3.851371 5.066831 6.827171 4.957061 5.821809 3.024823 4.905349 3.770918 6.507345 2.172538 4.863919 4.900353 1.078342 3.730023 6.319262 5.518192 2.260393 3.284061 7.241430 4.545764 4.683519 5.731286 5.478495 6.687256 2.836691 3.901082 7.063850 5.964815 7.324603 4.578931 5.921297 5.672896 5.479850 0.000000 2.552596 4.067824 4.720498 2.709564 3.631586 3.562302 4.580455 4.275910 5.672058 3.974338 3.767268 3.007177 6.586872 3.427785 2.758225 2.167728 3.031000 1.092046 4.917643 3.355181 3.534410 4.097940 5.379598 2.133338 2.630946 4.613118 5.773819 6.234570 4.210077 4.994749 6.772337 6.403883 7.581816 3.058161 3.774135 3.072185 2.549541 2.998313 0.000000 3.349528 4.302140 5.138428 4.359285 5.001583 5.241149 6.076889 5.426051 6.681877 5.063477 4.517511 4.653287 7.807804 4.049289 2.792615 2.152095 3.312030 1.097159 6.549837 4.954642 3.087193 3.759257 6.950624 2.135541 3.211696 5.894533 6.586295 7.127962 5.406982 5.982197 8.115825 7.695781 8.713283 2.602176 3.784489 2.476132 3.062248 3.451519 1.759245 0.000000 4.532735 6.083003 5.187559 3.888110 3.021806 2.164834 3.323303 3.040574 3.699451 4.335626 4.271800 2.881396 3.297341 5.514385 5.868116 6.234175 6.440668 6.435576 1.077041 3.246603 7.466573 7.234248 2.237677 7.159703 6.979339 2.286268 4.650141 4.144992 4.537141 4.581395 2.558813 3.350579 4.258309 6.602547 6.083315 7.260550 5.702064 6.577448 5.595527 7.208214 0.000000 3.349875 5.845533 5.431101 2.805507 3.887026 2.145518 2.139232 4.389809 5.898201 4.928058 4.359404 2.741368 6.450996 5.126088 3.912031 3.186661 5.184243 3.062262 3.249189 1.078041 5.962233 6.290507 3.205820 3.185607 2.949047 4.103959 6.439620 6.358334 5.040548 5.869277 6.210748 6.351382 7.533144 4.760287 4.473486 4.093320 2.509025 5.028455 2.587099 4.117456 4.225475 0.000000 4.752354 3.277418 5.699117 5.374364 5.511834 6.845174 8.346561 6.041569 6.767101 4.747207 5.319891 5.730518 7.871709 3.290423 4.578268 4.822697 2.259560 3.968261 8.087812 7.099167 1.078836 2.176426 8.888740 4.976704 5.721971 6.916739 6.199685 7.347989 5.063321 5.351722 8.542140 7.610335 8.544474 3.763037 5.519826 5.152753 5.792393 2.746864 3.923022 3.038764 8.405675 6.480741 0.000000 4.146520 2.082559 3.907233 6.080957 5.119402 6.854827 8.431379 5.001207 5.287447 4.496760 4.069258 5.874269 6.620324 3.207598 4.030412 5.068851 3.307823 4.994805 7.797053 7.351761 2.243274 1.077618 8.677437 6.398913 7.310723 5.956787 4.564964 5.580238 5.293086 4.660818 7.385463 6.677685 7.072256 3.064129 4.586785 5.421090 5.979030 4.338895 4.893775 4.327604 7.919825 7.046016 2.743660 0.000000 5.600791 8.069166 6.492273 5.424932 5.224271 3.244085 2.160449 5.040300 5.956595 6.671584 5.697523 4.624519 5.829449 7.568771 6.522437 6.483187 8.257757 6.976518 2.194581 3.175936 9.145048 8.999537 1.078350 7.310486 7.053927 4.028248 6.969645 6.063103 6.878684 7.111141 4.948523 6.068144 6.704489 7.514748 6.490110 7.311465 5.581339 8.308014 6.432165 7.967624 2.751847 4.193708 9.936503 9.609380 0.000000 4.960169 6.746615 6.957752 5.459451 6.653679 5.959905 5.917836 7.093695 8.535610 7.053220 6.276677 5.868951 9.530497 6.333275 4.280720 2.848775 5.607121 2.207622 7.193856 5.098746 5.596279 6.313100 7.140735 1.089823 2.093998 7.226620 8.674868 8.914443 7.226227 8.065007 9.595910 9.431687 10.531545 4.556152 4.959909 2.688903 3.120093 5.416881 3.088445 2.560067 8.094262 4.058872 5.406949 6.833603 8.045037 0.000000 5.972042 7.715182 8.199969 4.968750 6.811033 5.676493 5.489836 7.601523 9.085730 7.252758 7.250419 5.683224 9.747259 6.897170 5.837596 4.465520 6.175743 3.501678 6.864463 4.736462 6.666088 7.563634 6.736918 2.115884 1.085489 7.608225 9.342307 9.640939 7.091154 8.335479 9.693587 9.452611 10.815923 6.278239 6.596570 4.742723 4.316865 5.608503 3.713944 4.125822 7.786734 3.713429 6.604605 8.323890 7.609085 2.435805 0.000000 4.695311 6.261072 6.938080 3.122142 5.064707 4.102757 4.485003 6.000985 7.442167 5.488803 5.871688 3.913777 8.011754 5.304495 4.953845 3.888573 4.741863 2.770965 5.379033 3.454427 5.509931 6.341633 5.528856 2.113627 1.086892 6.072714 7.695646 8.093744 5.279857 6.570505 8.001841 7.652061 9.077440 5.410040 5.823504 4.560376 3.757791 4.161790 2.433823 3.516270 6.201712 2.497629 5.698720 7.215969 6.507935 3.072693 1.851982 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539889 0.2478036 0.1699588 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= 1.41D-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= 712 710 710 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28858915043 -1165.28858915063 -0.000000000202 -1165.28858915052 0.000000000113 -1165.28858915 3 1.160435461695e+03 -7.574262707837e+03 2.819638823795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.09D+02 4.53D+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= 4.49D+01 1.12D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.36D-01 4.58D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.53D-03 3.05D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.39D-06 1.03D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.57D-09 6.27D-06. 40 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.48D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.369 -0.206 348.887 19.211 16.660 322.103 364.852 -0.330 348.725 24.137 17.370 334.805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159838S Wed Jan 12 01:52:46 2022 1.20155872e+00 1.45272854e+00 1.17480558e-02 3.54369387e+02 -2.06021259e-01 3.48886831e+02 1.92106492e+01 1.66599943e+01 3.22102870e+02 -4.6251 -0.0007 -0.0004 0.0006 8.9396 10.2060 33.9060 37.2240 43.2513 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 12-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 scrf=(smd,Solvent=Water) 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/water/CONF10/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF10 water 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 2428.9505237578 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 -0.0642862880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.157450 0.000000 2.250816 3.224016 0.000000 3.549840 4.395187 5.346393 0.000000 2.689630 3.176935 3.602087 2.287081 0.000000 3.158049 5.204291 4.686694 2.283334 2.378423 0.000000 4.350282 7.069152 5.874983 4.116062 4.530950 2.219326 0.000000 2.363616 3.296101 2.436921 3.603992 1.481968 2.869347 4.638424 0.000000 3.694879 3.609934 2.861683 4.808113 2.523531 4.206604 5.961844 1.530303 0.000000 3.467689 2.439994 4.170336 2.706450 1.485957 3.718253 5.897232 2.544686 3.018559 0.000000 1.324795 2.897227 1.215894 4.147901 2.503000 3.539433 4.922959 1.537860 2.549881 3.267001 0.000000 2.867925 4.090262 4.429812 1.224913 1.356988 1.431524 3.579010 2.492819 3.765075 2.400970 3.221752 0.000000 4.905013 4.778814 4.352767 5.111199 3.032148 4.459985 6.229495 2.547299 1.528198 3.498656 3.914470 4.111897 0.000000 3.200483 1.379206 3.987674 3.223614 2.493781 4.476674 6.474590 3.229495 3.815813 1.488047 3.249094 3.170499 4.682881 0.000000 1.461218 3.791230 2.741431 4.646562 4.119737 4.358607 5.074651 3.747963 4.941972 4.711744 2.402900 4.177345 6.262238 4.079842 0.000000 2.386277 4.816347 4.189239 4.523413 4.731267 4.371609 4.675275 4.701426 6.079158 5.372202 3.630299 4.342652 7.243699 4.757197 1.514925 0.000000 3.725687 2.236862 4.903347 3.395040 3.511602 5.051387 6.872780 4.376909 5.138011 2.619277 4.166930 3.756474 5.997142 1.359049 4.261395 4.599008 0.000000 2.925229 4.605026 4.986643 3.785096 4.581459 4.386365 5.026071 5.010804 6.401820 4.933571 4.217570 4.019266 7.439977 4.207998 2.547510 1.538012 3.689477 0.000000 4.070215 6.081963 5.094450 3.499839 3.076891 1.391173 2.263249 3.168557 4.192156 4.494316 4.100491 2.553845 4.118850 5.477465 5.292272 5.456291 6.240112 5.685474 0.000000 3.427812 5.964565 5.240512 2.896237 3.552771 1.372199 1.312427 3.921058 5.361846 4.804581 4.161305 2.467983 5.759433 5.277720 4.250802 3.842651 5.591708 3.939591 2.221782 0.000000 3.992865 2.236957 4.854493 4.654132 4.520380 6.044591 7.694356 5.035622 5.709264 3.722075 4.420049 4.879575 6.797201 2.244391 4.085806 4.548870 1.435888 3.810817 7.224805 6.451903 0.000000 3.655856 1.371478 3.887595 5.096037 4.320441 6.079702 7.763941 4.465100 4.906163 3.601121 3.722086 4.995295 6.137435 2.212620 3.784804 4.675077 2.237480 4.365086 7.097017 6.614171 1.357373 0.000000 4.673548 7.128017 5.789364 4.381782 4.293858 2.189054 1.388997 4.251760 5.336055 5.733414 4.882722 3.596128 5.344996 6.571547 5.646897 5.579989 7.207745 5.971130 1.363186 2.151813 8.109396 8.024104 0.000000 4.264965 6.025274 6.395974 4.376729 5.679581 5.006273 5.193309 6.241947 7.696443 6.082394 5.582743 4.838835 8.610228 5.469295 3.875930 2.521597 4.795349 1.500420 6.291686 4.240268 5.008322 5.750532 6.351328 0.000000 4.931570 6.642623 7.164538 4.055932 5.792585 4.830765 4.931298 6.571409 8.045000 6.222691 6.203697 4.726957 8.753863 5.843296 4.867174 3.582907 5.175665 2.512051 6.094361 4.008137 5.690358 6.534626 6.109493 1.333490 0.000000 2.711701 4.345199 2.902971 3.855557 2.089698 2.433777 3.879505 1.089967 2.120807 3.430463 2.079424 2.637887 2.754369 4.208391 4.035182 4.832132 5.259886 5.304157 2.357882 3.424898 5.954477 5.445789 3.327550 6.392961 6.640002 0.000000 3.934509 2.935124 2.964199 5.065869 2.847459 4.909207 6.789894 2.169071 1.092454 2.794815 2.815114 4.193566 2.175179 3.347910 5.065704 6.281478 4.692326 6.483648 5.102547 6.046081 5.138982 4.236335 6.281967 7.853624 8.273977 3.037517 0.000000 3.963265 4.205036 2.588783 5.668109 3.420587 4.761937 6.225303 2.113820 1.091579 4.033526 2.684308 4.557166 2.156425 4.649436 5.032059 6.278857 5.933734 6.838464 4.596134 5.784906 6.326396 5.384188 5.564777 8.157469 8.608092 2.388118 1.746744 0.000000 4.258203 3.319821 5.216668 2.408442 2.089231 3.889047 6.073219 3.418697 3.910841 1.086858 4.241521 2.511460 4.067109 2.111560 5.481141 5.914632 2.815282 5.246173 4.696185 4.954511 4.138007 4.314393 5.933453 6.200429 6.128123 4.143824 3.750640 4.968947 0.000000 4.116198 2.617228 4.259569 3.712821 2.094763 4.434091 6.614159 2.700477 2.569348 1.087657 3.574766 3.259544 2.901689 2.125030 5.363744 6.214087 3.381149 5.907839 4.958575 5.628087 4.295538 3.913493 6.263164 7.119205 7.301091 3.633872 2.129415 3.611782 1.756024 0.000000 5.082195 5.555770 4.680912 5.219301 3.328481 4.137010 5.644970 2.778669 2.173745 4.144775 4.181278 4.139685 1.094100 5.377515 6.447151 7.319596 6.633261 7.611452 3.481209 5.384662 7.485186 6.885289 4.603173 8.680125 8.750223 2.539146 3.084086 2.520399 4.628963 3.757102 0.000000 5.111709 4.693772 4.935804 4.602618 2.779320 4.358073 6.316413 2.863118 2.186344 2.977108 4.310973 3.784280 1.092894 4.330258 6.526001 7.378940 5.582235 7.349273 4.172510 5.720263 6.544418 6.058398 5.496191 8.452000 8.477381 3.202916 2.542343 3.078342 3.305229 2.369748 1.767859 0.000000 5.805004 5.349873 4.922643 6.150338 4.053692 5.546796 7.258645 3.488182 2.163854 4.310370 4.702763 5.185382 1.092759 5.412367 7.095796 8.176316 6.756129 8.410920 5.135666 6.836281 7.466749 6.696144 6.314074 9.628829 9.811940 3.722026 2.515369 2.476413 4.874080 3.519521 1.769760 1.764921 0.000000 2.072890 3.267984 2.870190 5.042353 4.451068 5.137038 6.081687 4.146815 5.149120 4.709557 2.752532 4.689953 6.548916 3.783338 1.092216 2.180928 3.843770 2.799457 6.124994 5.161324 3.342512 2.951261 6.612900 4.215877 5.295636 4.663554 5.038594 5.275235 5.510991 5.297018 6.899569 6.768266 7.302470 0.000000 2.082368 4.484292 2.575353 5.496127 4.723201 4.814727 5.247753 4.034206 5.099418 5.456718 2.608080 4.864526 6.455251 4.945093 1.090723 2.171501 5.269265 3.502030 5.524379 4.662376 5.029635 4.536561 5.740846 4.687035 5.688393 4.152180 5.317610 4.955225 6.301315 5.985626 6.554776 6.884723 7.221057 1.782413 0.000000 3.330350 5.546372 4.816859 5.575477 5.793199 5.425226 5.497290 5.676346 6.990848 6.371886 4.471588 5.436930 8.223344 5.627573 2.121468 1.094934 5.356596 2.172785 6.461256 4.791310 5.067383 5.191407 6.471177 2.796685 4.019588 5.800456 7.148448 7.098139 6.932693 7.185739 8.306231 8.406541 9.119407 2.529609 2.459694 0.000000 2.606941 5.470140 4.454705 4.454025 4.742487 3.854624 3.736050 4.673186 6.124814 5.637875 3.799511 4.173259 7.160158 5.294219 2.134587 1.095001 5.271716 2.171092 4.821635 3.089154 5.436704 5.538490 4.733043 2.738793 3.516740 4.557874 6.508883 6.288036 6.129189 6.485502 7.072483 7.328852 8.135076 3.066418 2.482423 1.762086 0.000000 4.306872 3.276178 5.771274 3.073351 3.851371 5.066831 6.827171 4.957061 5.821809 3.024823 4.905349 3.770918 6.507345 2.172538 4.863919 4.900353 1.078342 3.730023 6.319262 5.518192 2.260393 3.284061 7.241430 4.545764 4.683519 5.731286 5.478495 6.687256 2.836691 3.901082 7.063850 5.964815 7.324603 4.578931 5.921297 5.672896 5.479850 0.000000 2.552596 4.067824 4.720498 2.709564 3.631586 3.562302 4.580455 4.275910 5.672058 3.974338 3.767268 3.007177 6.586872 3.427785 2.758225 2.167728 3.031000 1.092046 4.917643 3.355181 3.534410 4.097940 5.379598 2.133338 2.630946 4.613118 5.773819 6.234570 4.210077 4.994749 6.772337 6.403883 7.581816 3.058161 3.774135 3.072185 2.549541 2.998313 0.000000 3.349528 4.302140 5.138428 4.359285 5.001583 5.241149 6.076889 5.426051 6.681877 5.063477 4.517511 4.653287 7.807804 4.049289 2.792615 2.152095 3.312030 1.097159 6.549837 4.954642 3.087193 3.759257 6.950624 2.135541 3.211696 5.894533 6.586295 7.127962 5.406982 5.982197 8.115825 7.695781 8.713283 2.602176 3.784489 2.476132 3.062248 3.451519 1.759245 0.000000 4.532735 6.083003 5.187559 3.888110 3.021806 2.164834 3.323303 3.040574 3.699451 4.335626 4.271800 2.881396 3.297341 5.514385 5.868116 6.234175 6.440668 6.435576 1.077041 3.246603 7.466573 7.234248 2.237677 7.159703 6.979339 2.286268 4.650141 4.144992 4.537141 4.581395 2.558813 3.350579 4.258309 6.602547 6.083315 7.260550 5.702064 6.577448 5.595527 7.208214 0.000000 3.349875 5.845533 5.431101 2.805507 3.887026 2.145518 2.139232 4.389809 5.898201 4.928058 4.359404 2.741368 6.450996 5.126088 3.912031 3.186661 5.184243 3.062262 3.249189 1.078041 5.962233 6.290507 3.205820 3.185607 2.949047 4.103959 6.439620 6.358334 5.040548 5.869277 6.210748 6.351382 7.533144 4.760287 4.473486 4.093320 2.509025 5.028455 2.587099 4.117456 4.225475 0.000000 4.752354 3.277418 5.699117 5.374364 5.511834 6.845174 8.346561 6.041569 6.767101 4.747207 5.319891 5.730518 7.871709 3.290423 4.578268 4.822697 2.259560 3.968261 8.087812 7.099167 1.078836 2.176426 8.888740 4.976704 5.721971 6.916739 6.199685 7.347989 5.063321 5.351722 8.542140 7.610335 8.544474 3.763037 5.519826 5.152753 5.792393 2.746864 3.923022 3.038764 8.405675 6.480741 0.000000 4.146520 2.082559 3.907233 6.080957 5.119402 6.854827 8.431379 5.001207 5.287447 4.496760 4.069258 5.874269 6.620324 3.207598 4.030412 5.068851 3.307823 4.994805 7.797053 7.351761 2.243274 1.077618 8.677437 6.398913 7.310723 5.956787 4.564964 5.580238 5.293086 4.660818 7.385463 6.677685 7.072256 3.064129 4.586785 5.421090 5.979030 4.338895 4.893775 4.327604 7.919825 7.046016 2.743660 0.000000 5.600791 8.069166 6.492273 5.424932 5.224271 3.244085 2.160449 5.040300 5.956595 6.671584 5.697523 4.624519 5.829449 7.568771 6.522437 6.483187 8.257757 6.976518 2.194581 3.175936 9.145048 8.999537 1.078350 7.310486 7.053927 4.028248 6.969645 6.063103 6.878684 7.111141 4.948523 6.068144 6.704489 7.514748 6.490110 7.311465 5.581339 8.308014 6.432165 7.967624 2.751847 4.193708 9.936503 9.609380 0.000000 4.960169 6.746615 6.957752 5.459451 6.653679 5.959905 5.917836 7.093695 8.535610 7.053220 6.276677 5.868951 9.530497 6.333275 4.280720 2.848775 5.607121 2.207622 7.193856 5.098746 5.596279 6.313100 7.140735 1.089823 2.093998 7.226620 8.674868 8.914443 7.226227 8.065007 9.595910 9.431687 10.531545 4.556152 4.959909 2.688903 3.120093 5.416881 3.088445 2.560067 8.094262 4.058872 5.406949 6.833603 8.045037 0.000000 5.972042 7.715182 8.199969 4.968750 6.811033 5.676493 5.489836 7.601523 9.085730 7.252758 7.250419 5.683224 9.747259 6.897170 5.837596 4.465520 6.175743 3.501678 6.864463 4.736462 6.666088 7.563634 6.736918 2.115884 1.085489 7.608225 9.342307 9.640939 7.091154 8.335479 9.693587 9.452611 10.815923 6.278239 6.596570 4.742723 4.316865 5.608503 3.713944 4.125822 7.786734 3.713429 6.604605 8.323890 7.609085 2.435805 0.000000 4.695311 6.261072 6.938080 3.122142 5.064707 4.102757 4.485003 6.000985 7.442167 5.488803 5.871688 3.913777 8.011754 5.304495 4.953845 3.888573 4.741863 2.770965 5.379033 3.454427 5.509931 6.341633 5.528856 2.113627 1.086892 6.072714 7.695646 8.093744 5.279857 6.570505 8.001841 7.652061 9.077440 5.410040 5.823504 4.560376 3.757791 4.161790 2.433823 3.516270 6.201712 2.497629 5.698720 7.215969 6.507935 3.072693 1.851982 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539889 0.2478036 0.1699588 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= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28858915051 -1165.28858915 1 1.160435461817e+03 -7.574262707168e+03 2.819638823004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT1558.200S Wed Jan 12 01:55:00 2022 GINC-BELVIS25 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2885892 RMSD=9.321e-10 Dipole=-1.7689315,0.4466212,0.4750922 Quadrupole=-14.3380115,22.1303271,-7.7923157,0.8847986,6.6432308,7.794404 PG=C01 [X(C18H23N3O4)] 0 -0.030096334 -0.9517690948 0.9251666501 0 -2.988914677 -0.2707458268 0.0585100972 0 -1.2691755433 -0.5828008905 2.7676430194 0 0.7108799575 1.0181816437 -1.9334370732 0 -0.3856511613 1.5493502342 0.0020779417 0 1.9770934241 1.2820748382 -0.0517682388 0 4.0154357724 0.5851890106 0.4820113292 0 -0.459925479 1.3094429615 1.4626106641 0 -1.4607886993 2.21271876 2.1866214557 0 -1.6584265582 1.6023634706 -0.76297241 0 -0.6685041543 -0.1784241077 1.7908766859 0 0.7185085841 1.2647600756 -0.7336232024 0 -1.1637537445 3.6992947799 1.9936146666 0 -2.2808175523 0.2706171287 -0.9939791321 0 -0.03822419 -2.3993263469 1.1243425533 0 0.9968208878 -2.9720138977 0.177923862 0 -2.2689279429 -0.6057639492 -2.0326462068 0 0.6697169893 -2.7137388132 -1.3025420598 0 2.501322643 2.2336520173 0.8171659668 0 2.9398141221 0.3190855245 -0.2213318058 0 -3.0075707381 -1.7618764399 -1.6088699748 0 -3.4145712573 -1.5126902871 -0.3381541558 0 3.7515436431 1.7869721698 1.1265198463 0 1.7433013351 -3.2255549861 -2.2172658888 0 2.4493757657 -2.4692827555 -3.0585194006 0 0.5220914373 1.5238650299 1.8841493694 0 -2.4820730686 1.9727493871 1.8819113548 0 -1.390983919 1.9585060259 3.2458891755 0 -1.4460686431 2.0685444266 -1.7215335791 0 -2.3464787403 2.2505251819 -0.2249496372 0 -0.1432038152 3.9373625008 2.3080276859 0 -1.2735512428 4.0063304377 0.9504991359 0 -1.8515899368 4.3020968987 2.5916386804 0 -1.046993107 -2.7580111622 0.9083183002 0 0.2059314613 -2.6065885481 2.1669872264 0 1.0600841841 -4.0486869779 0.3667451319 0 1.9734630615 -2.5429376391 0.4250907634 0 -1.7768054283 -0.4522187297 -2.9797792206 0 0.5221112603 -1.6445563277 -1.4687546162 0 -0.2810868917 -3.2082346086 -1.5374954193 0 1.9545616202 3.1199616511 1.0919839341 0 2.7788646848 -0.5396246386 -0.8529050371 0 -3.2008969848 -2.6591930907 -2.1757349129 0 -3.9866402152 -2.0691862134 0.3859383703 0 4.480650769 2.2602822444 1.7646566685 0 1.9531694729 -4.2933186703 -2.1576856363 0 3.2230519169 -2.8912992356 -3.6922500913 0 2.2723266757 -1.4001801417 -3.1422306248 Gaussian 16 12-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 scrf=(smd,Solvent=Water) geom=check guess=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/water/CONF10/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF10 water 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 2428.9505237578 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 -0.0642862880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.157450 0.000000 2.250816 3.224016 0.000000 3.549840 4.395187 5.346393 0.000000 2.689630 3.176935 3.602087 2.287081 0.000000 3.158049 5.204291 4.686694 2.283334 2.378423 0.000000 4.350282 7.069152 5.874983 4.116062 4.530950 2.219326 0.000000 2.363616 3.296101 2.436921 3.603992 1.481968 2.869347 4.638424 0.000000 3.694879 3.609934 2.861683 4.808113 2.523531 4.206604 5.961844 1.530303 0.000000 3.467689 2.439994 4.170336 2.706450 1.485957 3.718253 5.897232 2.544686 3.018559 0.000000 1.324795 2.897227 1.215894 4.147901 2.503000 3.539433 4.922959 1.537860 2.549881 3.267001 0.000000 2.867925 4.090262 4.429812 1.224913 1.356988 1.431524 3.579010 2.492819 3.765075 2.400970 3.221752 0.000000 4.905013 4.778814 4.352767 5.111199 3.032148 4.459985 6.229495 2.547299 1.528198 3.498656 3.914470 4.111897 0.000000 3.200483 1.379206 3.987674 3.223614 2.493781 4.476674 6.474590 3.229495 3.815813 1.488047 3.249094 3.170499 4.682881 0.000000 1.461218 3.791230 2.741431 4.646562 4.119737 4.358607 5.074651 3.747963 4.941972 4.711744 2.402900 4.177345 6.262238 4.079842 0.000000 2.386277 4.816347 4.189239 4.523413 4.731267 4.371609 4.675275 4.701426 6.079158 5.372202 3.630299 4.342652 7.243699 4.757197 1.514925 0.000000 3.725687 2.236862 4.903347 3.395040 3.511602 5.051387 6.872780 4.376909 5.138011 2.619277 4.166930 3.756474 5.997142 1.359049 4.261395 4.599008 0.000000 2.925229 4.605026 4.986643 3.785096 4.581459 4.386365 5.026071 5.010804 6.401820 4.933571 4.217570 4.019266 7.439977 4.207998 2.547510 1.538012 3.689477 0.000000 4.070215 6.081963 5.094450 3.499839 3.076891 1.391173 2.263249 3.168557 4.192156 4.494316 4.100491 2.553845 4.118850 5.477465 5.292272 5.456291 6.240112 5.685474 0.000000 3.427812 5.964565 5.240512 2.896237 3.552771 1.372199 1.312427 3.921058 5.361846 4.804581 4.161305 2.467983 5.759433 5.277720 4.250802 3.842651 5.591708 3.939591 2.221782 0.000000 3.992865 2.236957 4.854493 4.654132 4.520380 6.044591 7.694356 5.035622 5.709264 3.722075 4.420049 4.879575 6.797201 2.244391 4.085806 4.548870 1.435888 3.810817 7.224805 6.451903 0.000000 3.655856 1.371478 3.887595 5.096037 4.320441 6.079702 7.763941 4.465100 4.906163 3.601121 3.722086 4.995295 6.137435 2.212620 3.784804 4.675077 2.237480 4.365086 7.097017 6.614171 1.357373 0.000000 4.673548 7.128017 5.789364 4.381782 4.293858 2.189054 1.388997 4.251760 5.336055 5.733414 4.882722 3.596128 5.344996 6.571547 5.646897 5.579989 7.207745 5.971130 1.363186 2.151813 8.109396 8.024104 0.000000 4.264965 6.025274 6.395974 4.376729 5.679581 5.006273 5.193309 6.241947 7.696443 6.082394 5.582743 4.838835 8.610228 5.469295 3.875930 2.521597 4.795349 1.500420 6.291686 4.240268 5.008322 5.750532 6.351328 0.000000 4.931570 6.642623 7.164538 4.055932 5.792585 4.830765 4.931298 6.571409 8.045000 6.222691 6.203697 4.726957 8.753863 5.843296 4.867174 3.582907 5.175665 2.512051 6.094361 4.008137 5.690358 6.534626 6.109493 1.333490 0.000000 2.711701 4.345199 2.902971 3.855557 2.089698 2.433777 3.879505 1.089967 2.120807 3.430463 2.079424 2.637887 2.754369 4.208391 4.035182 4.832132 5.259886 5.304157 2.357882 3.424898 5.954477 5.445789 3.327550 6.392961 6.640002 0.000000 3.934509 2.935124 2.964199 5.065869 2.847459 4.909207 6.789894 2.169071 1.092454 2.794815 2.815114 4.193566 2.175179 3.347910 5.065704 6.281478 4.692326 6.483648 5.102547 6.046081 5.138982 4.236335 6.281967 7.853624 8.273977 3.037517 0.000000 3.963265 4.205036 2.588783 5.668109 3.420587 4.761937 6.225303 2.113820 1.091579 4.033526 2.684308 4.557166 2.156425 4.649436 5.032059 6.278857 5.933734 6.838464 4.596134 5.784906 6.326396 5.384188 5.564777 8.157469 8.608092 2.388118 1.746744 0.000000 4.258203 3.319821 5.216668 2.408442 2.089231 3.889047 6.073219 3.418697 3.910841 1.086858 4.241521 2.511460 4.067109 2.111560 5.481141 5.914632 2.815282 5.246173 4.696185 4.954511 4.138007 4.314393 5.933453 6.200429 6.128123 4.143824 3.750640 4.968947 0.000000 4.116198 2.617228 4.259569 3.712821 2.094763 4.434091 6.614159 2.700477 2.569348 1.087657 3.574766 3.259544 2.901689 2.125030 5.363744 6.214087 3.381149 5.907839 4.958575 5.628087 4.295538 3.913493 6.263164 7.119205 7.301091 3.633872 2.129415 3.611782 1.756024 0.000000 5.082195 5.555770 4.680912 5.219301 3.328481 4.137010 5.644970 2.778669 2.173745 4.144775 4.181278 4.139685 1.094100 5.377515 6.447151 7.319596 6.633261 7.611452 3.481209 5.384662 7.485186 6.885289 4.603173 8.680125 8.750223 2.539146 3.084086 2.520399 4.628963 3.757102 0.000000 5.111709 4.693772 4.935804 4.602618 2.779320 4.358073 6.316413 2.863118 2.186344 2.977108 4.310973 3.784280 1.092894 4.330258 6.526001 7.378940 5.582235 7.349273 4.172510 5.720263 6.544418 6.058398 5.496191 8.452000 8.477381 3.202916 2.542343 3.078342 3.305229 2.369748 1.767859 0.000000 5.805004 5.349873 4.922643 6.150338 4.053692 5.546796 7.258645 3.488182 2.163854 4.310370 4.702763 5.185382 1.092759 5.412367 7.095796 8.176316 6.756129 8.410920 5.135666 6.836281 7.466749 6.696144 6.314074 9.628829 9.811940 3.722026 2.515369 2.476413 4.874080 3.519521 1.769760 1.764921 0.000000 2.072890 3.267984 2.870190 5.042353 4.451068 5.137038 6.081687 4.146815 5.149120 4.709557 2.752532 4.689953 6.548916 3.783338 1.092216 2.180928 3.843770 2.799457 6.124994 5.161324 3.342512 2.951261 6.612900 4.215877 5.295636 4.663554 5.038594 5.275235 5.510991 5.297018 6.899569 6.768266 7.302470 0.000000 2.082368 4.484292 2.575353 5.496127 4.723201 4.814727 5.247753 4.034206 5.099418 5.456718 2.608080 4.864526 6.455251 4.945093 1.090723 2.171501 5.269265 3.502030 5.524379 4.662376 5.029635 4.536561 5.740846 4.687035 5.688393 4.152180 5.317610 4.955225 6.301315 5.985626 6.554776 6.884723 7.221057 1.782413 0.000000 3.330350 5.546372 4.816859 5.575477 5.793199 5.425226 5.497290 5.676346 6.990848 6.371886 4.471588 5.436930 8.223344 5.627573 2.121468 1.094934 5.356596 2.172785 6.461256 4.791310 5.067383 5.191407 6.471177 2.796685 4.019588 5.800456 7.148448 7.098139 6.932693 7.185739 8.306231 8.406541 9.119407 2.529609 2.459694 0.000000 2.606941 5.470140 4.454705 4.454025 4.742487 3.854624 3.736050 4.673186 6.124814 5.637875 3.799511 4.173259 7.160158 5.294219 2.134587 1.095001 5.271716 2.171092 4.821635 3.089154 5.436704 5.538490 4.733043 2.738793 3.516740 4.557874 6.508883 6.288036 6.129189 6.485502 7.072483 7.328852 8.135076 3.066418 2.482423 1.762086 0.000000 4.306872 3.276178 5.771274 3.073351 3.851371 5.066831 6.827171 4.957061 5.821809 3.024823 4.905349 3.770918 6.507345 2.172538 4.863919 4.900353 1.078342 3.730023 6.319262 5.518192 2.260393 3.284061 7.241430 4.545764 4.683519 5.731286 5.478495 6.687256 2.836691 3.901082 7.063850 5.964815 7.324603 4.578931 5.921297 5.672896 5.479850 0.000000 2.552596 4.067824 4.720498 2.709564 3.631586 3.562302 4.580455 4.275910 5.672058 3.974338 3.767268 3.007177 6.586872 3.427785 2.758225 2.167728 3.031000 1.092046 4.917643 3.355181 3.534410 4.097940 5.379598 2.133338 2.630946 4.613118 5.773819 6.234570 4.210077 4.994749 6.772337 6.403883 7.581816 3.058161 3.774135 3.072185 2.549541 2.998313 0.000000 3.349528 4.302140 5.138428 4.359285 5.001583 5.241149 6.076889 5.426051 6.681877 5.063477 4.517511 4.653287 7.807804 4.049289 2.792615 2.152095 3.312030 1.097159 6.549837 4.954642 3.087193 3.759257 6.950624 2.135541 3.211696 5.894533 6.586295 7.127962 5.406982 5.982197 8.115825 7.695781 8.713283 2.602176 3.784489 2.476132 3.062248 3.451519 1.759245 0.000000 4.532735 6.083003 5.187559 3.888110 3.021806 2.164834 3.323303 3.040574 3.699451 4.335626 4.271800 2.881396 3.297341 5.514385 5.868116 6.234175 6.440668 6.435576 1.077041 3.246603 7.466573 7.234248 2.237677 7.159703 6.979339 2.286268 4.650141 4.144992 4.537141 4.581395 2.558813 3.350579 4.258309 6.602547 6.083315 7.260550 5.702064 6.577448 5.595527 7.208214 0.000000 3.349875 5.845533 5.431101 2.805507 3.887026 2.145518 2.139232 4.389809 5.898201 4.928058 4.359404 2.741368 6.450996 5.126088 3.912031 3.186661 5.184243 3.062262 3.249189 1.078041 5.962233 6.290507 3.205820 3.185607 2.949047 4.103959 6.439620 6.358334 5.040548 5.869277 6.210748 6.351382 7.533144 4.760287 4.473486 4.093320 2.509025 5.028455 2.587099 4.117456 4.225475 0.000000 4.752354 3.277418 5.699117 5.374364 5.511834 6.845174 8.346561 6.041569 6.767101 4.747207 5.319891 5.730518 7.871709 3.290423 4.578268 4.822697 2.259560 3.968261 8.087812 7.099167 1.078836 2.176426 8.888740 4.976704 5.721971 6.916739 6.199685 7.347989 5.063321 5.351722 8.542140 7.610335 8.544474 3.763037 5.519826 5.152753 5.792393 2.746864 3.923022 3.038764 8.405675 6.480741 0.000000 4.146520 2.082559 3.907233 6.080957 5.119402 6.854827 8.431379 5.001207 5.287447 4.496760 4.069258 5.874269 6.620324 3.207598 4.030412 5.068851 3.307823 4.994805 7.797053 7.351761 2.243274 1.077618 8.677437 6.398913 7.310723 5.956787 4.564964 5.580238 5.293086 4.660818 7.385463 6.677685 7.072256 3.064129 4.586785 5.421090 5.979030 4.338895 4.893775 4.327604 7.919825 7.046016 2.743660 0.000000 5.600791 8.069166 6.492273 5.424932 5.224271 3.244085 2.160449 5.040300 5.956595 6.671584 5.697523 4.624519 5.829449 7.568771 6.522437 6.483187 8.257757 6.976518 2.194581 3.175936 9.145048 8.999537 1.078350 7.310486 7.053927 4.028248 6.969645 6.063103 6.878684 7.111141 4.948523 6.068144 6.704489 7.514748 6.490110 7.311465 5.581339 8.308014 6.432165 7.967624 2.751847 4.193708 9.936503 9.609380 0.000000 4.960169 6.746615 6.957752 5.459451 6.653679 5.959905 5.917836 7.093695 8.535610 7.053220 6.276677 5.868951 9.530497 6.333275 4.280720 2.848775 5.607121 2.207622 7.193856 5.098746 5.596279 6.313100 7.140735 1.089823 2.093998 7.226620 8.674868 8.914443 7.226227 8.065007 9.595910 9.431687 10.531545 4.556152 4.959909 2.688903 3.120093 5.416881 3.088445 2.560067 8.094262 4.058872 5.406949 6.833603 8.045037 0.000000 5.972042 7.715182 8.199969 4.968750 6.811033 5.676493 5.489836 7.601523 9.085730 7.252758 7.250419 5.683224 9.747259 6.897170 5.837596 4.465520 6.175743 3.501678 6.864463 4.736462 6.666088 7.563634 6.736918 2.115884 1.085489 7.608225 9.342307 9.640939 7.091154 8.335479 9.693587 9.452611 10.815923 6.278239 6.596570 4.742723 4.316865 5.608503 3.713944 4.125822 7.786734 3.713429 6.604605 8.323890 7.609085 2.435805 0.000000 4.695311 6.261072 6.938080 3.122142 5.064707 4.102757 4.485003 6.000985 7.442167 5.488803 5.871688 3.913777 8.011754 5.304495 4.953845 3.888573 4.741863 2.770965 5.379033 3.454427 5.509931 6.341633 5.528856 2.113627 1.086892 6.072714 7.695646 8.093744 5.279857 6.570505 8.001841 7.652061 9.077440 5.410040 5.823504 4.560376 3.757791 4.161790 2.433823 3.516270 6.201712 2.497629 5.698720 7.215969 6.507935 3.072693 1.851982 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539889 0.2478036 0.1699588 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= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28858915052 -1165.28858915 1 1.160435461817e+03 -7.574262707168e+03 2.819638823004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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 4.7422 261.45 0.0133 0.000 92 93 0.70085 -1165.11431651 2 Singlet-A 5.0558 245.23 0.0385 0.000 91 93 0.69203 3 Singlet-A 5.4047 229.40 0.0187 0.000 89 93 0.37217 89 95 0.19803 92 94 -0.12330 92 95 0.52077 4 Singlet-A 5.4808 226.22 0.0423 0.000 89 93 -0.44878 89 95 -0.20498 90 93 0.12710 92 95 0.45632 5 Singlet-A 5.5430 223.68 0.0056 0.000 89 93 0.11464 90 93 0.69122 6 Singlet-A 5.6747 218.49 0.2300 0.000 89 95 0.15562 92 94 0.65969 7 Singlet-A 5.7386 216.05 0.0068 0.000 83 93 0.11705 84 93 -0.17595 85 93 0.16747 87 93 0.43331 88 93 0.31568 89 93 0.10314 89 95 -0.11166 91 95 -0.23942 8 Singlet-A 5.8606 211.56 0.0040 0.000 91 95 -0.11292 92 96 0.47338 92 97 -0.41492 92 100 -0.24365 9 Singlet-A 5.8853 210.67 0.0259 0.000 87 93 0.17441 88 93 0.14091 91 94 -0.10908 91 95 0.62722 10 Singlet-A 5.9608 208.00 0.0185 0.000 87 93 0.10286 89 93 -0.13711 89 95 0.24204 91 94 -0.11531 92 96 0.40712 92 97 0.39684 92 100 0.17438 PT61444.100S Wed Jan 12 03:06:01 2022 GINC-BELVIS25 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2885892 RMSD=2.482e-09 PG=C01 [X(C18H23N3O4)] 0 -0.030096334 -0.9517690948 0.9251666501 0 -2.988914677 -0.2707458268 0.0585100972 0 -1.2691755433 -0.5828008905 2.7676430194 0 0.7108799575 1.0181816437 -1.9334370732 0 -0.3856511613 1.5493502342 0.0020779417 0 1.9770934241 1.2820748382 -0.0517682388 0 4.0154357724 0.5851890106 0.4820113292 0 -0.459925479 1.3094429615 1.4626106641 0 -1.4607886993 2.21271876 2.1866214557 0 -1.6584265582 1.6023634706 -0.76297241 0 -0.6685041543 -0.1784241077 1.7908766859 0 0.7185085841 1.2647600756 -0.7336232024 0 -1.1637537445 3.6992947799 1.9936146666 0 -2.2808175523 0.2706171287 -0.9939791321 0 -0.03822419 -2.3993263469 1.1243425533 0 0.9968208878 -2.9720138977 0.177923862 0 -2.2689279429 -0.6057639492 -2.0326462068 0 0.6697169893 -2.7137388132 -1.3025420598 0 2.501322643 2.2336520173 0.8171659668 0 2.9398141221 0.3190855245 -0.2213318058 0 -3.0075707381 -1.7618764399 -1.6088699748 0 -3.4145712573 -1.5126902871 -0.3381541558 0 3.7515436431 1.7869721698 1.1265198463 0 1.7433013351 -3.2255549861 -2.2172658888 0 2.4493757657 -2.4692827555 -3.0585194006 0 0.5220914373 1.5238650299 1.8841493694 0 -2.4820730686 1.9727493871 1.8819113548 0 -1.390983919 1.9585060259 3.2458891755 0 -1.4460686431 2.0685444266 -1.7215335791 0 -2.3464787403 2.2505251819 -0.2249496372 0 -0.1432038152 3.9373625008 2.3080276859 0 -1.2735512428 4.0063304377 0.9504991359 0 -1.8515899368 4.3020968987 2.5916386804 0 -1.046993107 -2.7580111622 0.9083183002 0 0.2059314613 -2.6065885481 2.1669872264 0 1.0600841841 -4.0486869779 0.3667451319 0 1.9734630615 -2.5429376391 0.4250907634 0 -1.7768054283 -0.4522187297 -2.9797792206 0 0.5221112603 -1.6445563277 -1.4687546162 0 -0.2810868917 -3.2082346086 -1.5374954193 0 1.9545616202 3.1199616511 1.0919839341 0 2.7788646848 -0.5396246386 -0.8529050371 0 -3.2008969848 -2.6591930907 -2.1757349129 0 -3.9866402152 -2.0691862134 0.3859383703 0 4.480650769 2.2602822444 1.7646566685 0 1.9531694729 -4.2933186703 -2.1576856363 0 3.2230519169 -2.8912992356 -3.6922500913 0 2.2723266757 -1.4001801417 -3.1422306248 Gaussian 16 12-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 scrf=(smd,Solvent=Water) geom=check guess=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/water/CONF10/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF10 water 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 2428.9505237578 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 -0.0642862880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.157450 0.000000 2.250816 3.224016 0.000000 3.549840 4.395187 5.346393 0.000000 2.689630 3.176935 3.602087 2.287081 0.000000 3.158049 5.204291 4.686694 2.283334 2.378423 0.000000 4.350282 7.069152 5.874983 4.116062 4.530950 2.219326 0.000000 2.363616 3.296101 2.436921 3.603992 1.481968 2.869347 4.638424 0.000000 3.694879 3.609934 2.861683 4.808113 2.523531 4.206604 5.961844 1.530303 0.000000 3.467689 2.439994 4.170336 2.706450 1.485957 3.718253 5.897232 2.544686 3.018559 0.000000 1.324795 2.897227 1.215894 4.147901 2.503000 3.539433 4.922959 1.537860 2.549881 3.267001 0.000000 2.867925 4.090262 4.429812 1.224913 1.356988 1.431524 3.579010 2.492819 3.765075 2.400970 3.221752 0.000000 4.905013 4.778814 4.352767 5.111199 3.032148 4.459985 6.229495 2.547299 1.528198 3.498656 3.914470 4.111897 0.000000 3.200483 1.379206 3.987674 3.223614 2.493781 4.476674 6.474590 3.229495 3.815813 1.488047 3.249094 3.170499 4.682881 0.000000 1.461218 3.791230 2.741431 4.646562 4.119737 4.358607 5.074651 3.747963 4.941972 4.711744 2.402900 4.177345 6.262238 4.079842 0.000000 2.386277 4.816347 4.189239 4.523413 4.731267 4.371609 4.675275 4.701426 6.079158 5.372202 3.630299 4.342652 7.243699 4.757197 1.514925 0.000000 3.725687 2.236862 4.903347 3.395040 3.511602 5.051387 6.872780 4.376909 5.138011 2.619277 4.166930 3.756474 5.997142 1.359049 4.261395 4.599008 0.000000 2.925229 4.605026 4.986643 3.785096 4.581459 4.386365 5.026071 5.010804 6.401820 4.933571 4.217570 4.019266 7.439977 4.207998 2.547510 1.538012 3.689477 0.000000 4.070215 6.081963 5.094450 3.499839 3.076891 1.391173 2.263249 3.168557 4.192156 4.494316 4.100491 2.553845 4.118850 5.477465 5.292272 5.456291 6.240112 5.685474 0.000000 3.427812 5.964565 5.240512 2.896237 3.552771 1.372199 1.312427 3.921058 5.361846 4.804581 4.161305 2.467983 5.759433 5.277720 4.250802 3.842651 5.591708 3.939591 2.221782 0.000000 3.992865 2.236957 4.854493 4.654132 4.520380 6.044591 7.694356 5.035622 5.709264 3.722075 4.420049 4.879575 6.797201 2.244391 4.085806 4.548870 1.435888 3.810817 7.224805 6.451903 0.000000 3.655856 1.371478 3.887595 5.096037 4.320441 6.079702 7.763941 4.465100 4.906163 3.601121 3.722086 4.995295 6.137435 2.212620 3.784804 4.675077 2.237480 4.365086 7.097017 6.614171 1.357373 0.000000 4.673548 7.128017 5.789364 4.381782 4.293858 2.189054 1.388997 4.251760 5.336055 5.733414 4.882722 3.596128 5.344996 6.571547 5.646897 5.579989 7.207745 5.971130 1.363186 2.151813 8.109396 8.024104 0.000000 4.264965 6.025274 6.395974 4.376729 5.679581 5.006273 5.193309 6.241947 7.696443 6.082394 5.582743 4.838835 8.610228 5.469295 3.875930 2.521597 4.795349 1.500420 6.291686 4.240268 5.008322 5.750532 6.351328 0.000000 4.931570 6.642623 7.164538 4.055932 5.792585 4.830765 4.931298 6.571409 8.045000 6.222691 6.203697 4.726957 8.753863 5.843296 4.867174 3.582907 5.175665 2.512051 6.094361 4.008137 5.690358 6.534626 6.109493 1.333490 0.000000 2.711701 4.345199 2.902971 3.855557 2.089698 2.433777 3.879505 1.089967 2.120807 3.430463 2.079424 2.637887 2.754369 4.208391 4.035182 4.832132 5.259886 5.304157 2.357882 3.424898 5.954477 5.445789 3.327550 6.392961 6.640002 0.000000 3.934509 2.935124 2.964199 5.065869 2.847459 4.909207 6.789894 2.169071 1.092454 2.794815 2.815114 4.193566 2.175179 3.347910 5.065704 6.281478 4.692326 6.483648 5.102547 6.046081 5.138982 4.236335 6.281967 7.853624 8.273977 3.037517 0.000000 3.963265 4.205036 2.588783 5.668109 3.420587 4.761937 6.225303 2.113820 1.091579 4.033526 2.684308 4.557166 2.156425 4.649436 5.032059 6.278857 5.933734 6.838464 4.596134 5.784906 6.326396 5.384188 5.564777 8.157469 8.608092 2.388118 1.746744 0.000000 4.258203 3.319821 5.216668 2.408442 2.089231 3.889047 6.073219 3.418697 3.910841 1.086858 4.241521 2.511460 4.067109 2.111560 5.481141 5.914632 2.815282 5.246173 4.696185 4.954511 4.138007 4.314393 5.933453 6.200429 6.128123 4.143824 3.750640 4.968947 0.000000 4.116198 2.617228 4.259569 3.712821 2.094763 4.434091 6.614159 2.700477 2.569348 1.087657 3.574766 3.259544 2.901689 2.125030 5.363744 6.214087 3.381149 5.907839 4.958575 5.628087 4.295538 3.913493 6.263164 7.119205 7.301091 3.633872 2.129415 3.611782 1.756024 0.000000 5.082195 5.555770 4.680912 5.219301 3.328481 4.137010 5.644970 2.778669 2.173745 4.144775 4.181278 4.139685 1.094100 5.377515 6.447151 7.319596 6.633261 7.611452 3.481209 5.384662 7.485186 6.885289 4.603173 8.680125 8.750223 2.539146 3.084086 2.520399 4.628963 3.757102 0.000000 5.111709 4.693772 4.935804 4.602618 2.779320 4.358073 6.316413 2.863118 2.186344 2.977108 4.310973 3.784280 1.092894 4.330258 6.526001 7.378940 5.582235 7.349273 4.172510 5.720263 6.544418 6.058398 5.496191 8.452000 8.477381 3.202916 2.542343 3.078342 3.305229 2.369748 1.767859 0.000000 5.805004 5.349873 4.922643 6.150338 4.053692 5.546796 7.258645 3.488182 2.163854 4.310370 4.702763 5.185382 1.092759 5.412367 7.095796 8.176316 6.756129 8.410920 5.135666 6.836281 7.466749 6.696144 6.314074 9.628829 9.811940 3.722026 2.515369 2.476413 4.874080 3.519521 1.769760 1.764921 0.000000 2.072890 3.267984 2.870190 5.042353 4.451068 5.137038 6.081687 4.146815 5.149120 4.709557 2.752532 4.689953 6.548916 3.783338 1.092216 2.180928 3.843770 2.799457 6.124994 5.161324 3.342512 2.951261 6.612900 4.215877 5.295636 4.663554 5.038594 5.275235 5.510991 5.297018 6.899569 6.768266 7.302470 0.000000 2.082368 4.484292 2.575353 5.496127 4.723201 4.814727 5.247753 4.034206 5.099418 5.456718 2.608080 4.864526 6.455251 4.945093 1.090723 2.171501 5.269265 3.502030 5.524379 4.662376 5.029635 4.536561 5.740846 4.687035 5.688393 4.152180 5.317610 4.955225 6.301315 5.985626 6.554776 6.884723 7.221057 1.782413 0.000000 3.330350 5.546372 4.816859 5.575477 5.793199 5.425226 5.497290 5.676346 6.990848 6.371886 4.471588 5.436930 8.223344 5.627573 2.121468 1.094934 5.356596 2.172785 6.461256 4.791310 5.067383 5.191407 6.471177 2.796685 4.019588 5.800456 7.148448 7.098139 6.932693 7.185739 8.306231 8.406541 9.119407 2.529609 2.459694 0.000000 2.606941 5.470140 4.454705 4.454025 4.742487 3.854624 3.736050 4.673186 6.124814 5.637875 3.799511 4.173259 7.160158 5.294219 2.134587 1.095001 5.271716 2.171092 4.821635 3.089154 5.436704 5.538490 4.733043 2.738793 3.516740 4.557874 6.508883 6.288036 6.129189 6.485502 7.072483 7.328852 8.135076 3.066418 2.482423 1.762086 0.000000 4.306872 3.276178 5.771274 3.073351 3.851371 5.066831 6.827171 4.957061 5.821809 3.024823 4.905349 3.770918 6.507345 2.172538 4.863919 4.900353 1.078342 3.730023 6.319262 5.518192 2.260393 3.284061 7.241430 4.545764 4.683519 5.731286 5.478495 6.687256 2.836691 3.901082 7.063850 5.964815 7.324603 4.578931 5.921297 5.672896 5.479850 0.000000 2.552596 4.067824 4.720498 2.709564 3.631586 3.562302 4.580455 4.275910 5.672058 3.974338 3.767268 3.007177 6.586872 3.427785 2.758225 2.167728 3.031000 1.092046 4.917643 3.355181 3.534410 4.097940 5.379598 2.133338 2.630946 4.613118 5.773819 6.234570 4.210077 4.994749 6.772337 6.403883 7.581816 3.058161 3.774135 3.072185 2.549541 2.998313 0.000000 3.349528 4.302140 5.138428 4.359285 5.001583 5.241149 6.076889 5.426051 6.681877 5.063477 4.517511 4.653287 7.807804 4.049289 2.792615 2.152095 3.312030 1.097159 6.549837 4.954642 3.087193 3.759257 6.950624 2.135541 3.211696 5.894533 6.586295 7.127962 5.406982 5.982197 8.115825 7.695781 8.713283 2.602176 3.784489 2.476132 3.062248 3.451519 1.759245 0.000000 4.532735 6.083003 5.187559 3.888110 3.021806 2.164834 3.323303 3.040574 3.699451 4.335626 4.271800 2.881396 3.297341 5.514385 5.868116 6.234175 6.440668 6.435576 1.077041 3.246603 7.466573 7.234248 2.237677 7.159703 6.979339 2.286268 4.650141 4.144992 4.537141 4.581395 2.558813 3.350579 4.258309 6.602547 6.083315 7.260550 5.702064 6.577448 5.595527 7.208214 0.000000 3.349875 5.845533 5.431101 2.805507 3.887026 2.145518 2.139232 4.389809 5.898201 4.928058 4.359404 2.741368 6.450996 5.126088 3.912031 3.186661 5.184243 3.062262 3.249189 1.078041 5.962233 6.290507 3.205820 3.185607 2.949047 4.103959 6.439620 6.358334 5.040548 5.869277 6.210748 6.351382 7.533144 4.760287 4.473486 4.093320 2.509025 5.028455 2.587099 4.117456 4.225475 0.000000 4.752354 3.277418 5.699117 5.374364 5.511834 6.845174 8.346561 6.041569 6.767101 4.747207 5.319891 5.730518 7.871709 3.290423 4.578268 4.822697 2.259560 3.968261 8.087812 7.099167 1.078836 2.176426 8.888740 4.976704 5.721971 6.916739 6.199685 7.347989 5.063321 5.351722 8.542140 7.610335 8.544474 3.763037 5.519826 5.152753 5.792393 2.746864 3.923022 3.038764 8.405675 6.480741 0.000000 4.146520 2.082559 3.907233 6.080957 5.119402 6.854827 8.431379 5.001207 5.287447 4.496760 4.069258 5.874269 6.620324 3.207598 4.030412 5.068851 3.307823 4.994805 7.797053 7.351761 2.243274 1.077618 8.677437 6.398913 7.310723 5.956787 4.564964 5.580238 5.293086 4.660818 7.385463 6.677685 7.072256 3.064129 4.586785 5.421090 5.979030 4.338895 4.893775 4.327604 7.919825 7.046016 2.743660 0.000000 5.600791 8.069166 6.492273 5.424932 5.224271 3.244085 2.160449 5.040300 5.956595 6.671584 5.697523 4.624519 5.829449 7.568771 6.522437 6.483187 8.257757 6.976518 2.194581 3.175936 9.145048 8.999537 1.078350 7.310486 7.053927 4.028248 6.969645 6.063103 6.878684 7.111141 4.948523 6.068144 6.704489 7.514748 6.490110 7.311465 5.581339 8.308014 6.432165 7.967624 2.751847 4.193708 9.936503 9.609380 0.000000 4.960169 6.746615 6.957752 5.459451 6.653679 5.959905 5.917836 7.093695 8.535610 7.053220 6.276677 5.868951 9.530497 6.333275 4.280720 2.848775 5.607121 2.207622 7.193856 5.098746 5.596279 6.313100 7.140735 1.089823 2.093998 7.226620 8.674868 8.914443 7.226227 8.065007 9.595910 9.431687 10.531545 4.556152 4.959909 2.688903 3.120093 5.416881 3.088445 2.560067 8.094262 4.058872 5.406949 6.833603 8.045037 0.000000 5.972042 7.715182 8.199969 4.968750 6.811033 5.676493 5.489836 7.601523 9.085730 7.252758 7.250419 5.683224 9.747259 6.897170 5.837596 4.465520 6.175743 3.501678 6.864463 4.736462 6.666088 7.563634 6.736918 2.115884 1.085489 7.608225 9.342307 9.640939 7.091154 8.335479 9.693587 9.452611 10.815923 6.278239 6.596570 4.742723 4.316865 5.608503 3.713944 4.125822 7.786734 3.713429 6.604605 8.323890 7.609085 2.435805 0.000000 4.695311 6.261072 6.938080 3.122142 5.064707 4.102757 4.485003 6.000985 7.442167 5.488803 5.871688 3.913777 8.011754 5.304495 4.953845 3.888573 4.741863 2.770965 5.379033 3.454427 5.509931 6.341633 5.528856 2.113627 1.086892 6.072714 7.695646 8.093744 5.279857 6.570505 8.001841 7.652061 9.077440 5.410040 5.823504 4.560376 3.757791 4.161790 2.433823 3.516270 6.201712 2.497629 5.698720 7.215969 6.507935 3.072693 1.851982 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539889 0.2478036 0.1699588 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= 1.49D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.25D-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= 1315 1315 1315 1315 1315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29494100421 -1165.36720042311 -0.072259418892 -1165.36723331802 -0.000032894917 -1165.36750707181 -0.000273753781 -1165.36754608184 -0.000039010035 -1165.36755122848 -0.000005146637 -1165.36755153882 -0.000000310345 -1165.36755157179 -0.000000032963 -1165.36755157376 -0.000000001970 -1165.36755157375 0.000000000003 -1165.36755157372 0.000000000029 -1165.36755157 11 1.160097514418e+03 -7.574334036303e+03 2.819969137115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT58377.300S Wed Jan 12 04:07:06 2022 GINC-BELVIS25 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3675516 RMSD=3.575e-09 Dipole=-1.7451686,0.4592512,0.4676888 Quadrupole=-13.9795198,21.8168923,-7.8373725,0.7587013,6.5547868,7.6590255 PG=C01 [X(C18H23N3O4)] 0 -0.030096334 -0.9517690948 0.9251666501 0 -2.988914677 -0.2707458268 0.0585100972 0 -1.2691755433 -0.5828008905 2.7676430194 0 0.7108799575 1.0181816437 -1.9334370732 0 -0.3856511613 1.5493502342 0.0020779417 0 1.9770934241 1.2820748382 -0.0517682388 0 4.0154357724 0.5851890106 0.4820113292 0 -0.459925479 1.3094429615 1.4626106641 0 -1.4607886993 2.21271876 2.1866214557 0 -1.6584265582 1.6023634706 -0.76297241 0 -0.6685041543 -0.1784241077 1.7908766859 0 0.7185085841 1.2647600756 -0.7336232024 0 -1.1637537445 3.6992947799 1.9936146666 0 -2.2808175523 0.2706171287 -0.9939791321 0 -0.03822419 -2.3993263469 1.1243425533 0 0.9968208878 -2.9720138977 0.177923862 0 -2.2689279429 -0.6057639492 -2.0326462068 0 0.6697169893 -2.7137388132 -1.3025420598 0 2.501322643 2.2336520173 0.8171659668 0 2.9398141221 0.3190855245 -0.2213318058 0 -3.0075707381 -1.7618764399 -1.6088699748 0 -3.4145712573 -1.5126902871 -0.3381541558 0 3.7515436431 1.7869721698 1.1265198463 0 1.7433013351 -3.2255549861 -2.2172658888 0 2.4493757657 -2.4692827555 -3.0585194006 0 0.5220914373 1.5238650299 1.8841493694 0 -2.4820730686 1.9727493871 1.8819113548 0 -1.390983919 1.9585060259 3.2458891755 0 -1.4460686431 2.0685444266 -1.7215335791 0 -2.3464787403 2.2505251819 -0.2249496372 0 -0.1432038152 3.9373625008 2.3080276859 0 -1.2735512428 4.0063304377 0.9504991359 0 -1.8515899368 4.3020968987 2.5916386804 0 -1.046993107 -2.7580111622 0.9083183002 0 0.2059314613 -2.6065885481 2.1669872264 0 1.0600841841 -4.0486869779 0.3667451319 0 1.9734630615 -2.5429376391 0.4250907634 0 -1.7768054283 -0.4522187297 -2.9797792206 0 0.5221112603 -1.6445563277 -1.4687546162 0 -0.2810868917 -3.2082346086 -1.5374954193 0 1.9545616202 3.1199616511 1.0919839341 0 2.7788646848 -0.5396246386 -0.8529050371 0 -3.2008969848 -2.6591930907 -2.1757349129 0 -3.9866402152 -2.0691862134 0.3859383703 0 4.480650769 2.2602822444 1.7646566685 0 1.9531694729 -4.2933186703 -2.1576856363 0 3.2230519169 -2.8912992356 -3.6922500913 0 2.2723266757 -1.4001801417 -3.1422306248