Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization pefurazoate CONF58 water EM64L-G16RevC.01 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-3058083/Gau-25577.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3058083/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF58/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 CONF58 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 1.3196 1.4395 1.3576 1.3492 1.2054 1.2123 1.4658 1.4653 1.3543 1.4139 1.3787 1.3621 1.2987 1.3735 1.522 1.531 1.0916 1.5198 1.0904 1.0906 1.4893 1.087 1.0896 1.0895 1.0912 1.0904 1.3559 1.5129 1.0912 1.0914 1.5233 1.0928 1.0932 1.4255 1.0773 1.4978 1.0951 1.0939 1.3564 1.0766 1.0782 1.3528 1.0776 1.0779 1.0778 1.3282 1.0864 1.0824 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.1515 107.6877 116.2037 121.5691 116.2376 129.1939 123.9081 106.8601 105.5677 113.4683 110.277 108.6577 112.4829 106.5657 104.887 112.9441 111.6324 106.7981 110.409 108.875 105.8295 113.8522 108.1192 108.3126 110.4635 109.8555 105.9054 124.3998 110.9044 124.5926 125.1227 118.7549 116.0749 110.062 111.5361 112.7927 107.2523 107.1734 107.7719 117.3708 109.4718 133.0986 108.1975 109.0125 109.1527 112.0286 110.1099 108.2991 115.4423 107.2556 108.7893 110.023 109.4014 105.4441 106.5694 126.2375 127.1913 116.7035 108.7293 110.4555 107.729 108.1178 104.3707 105.1632 123.0599 131.6854 111.723 122.4475 125.8265 106.022 127.2555 126.7218 110.245 116.6746 133.0781 110.6782 121.8974 127.4219 127.5528 114.3879 118.0536 120.7941 123.2209 115.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 2.5147 178.9621 -177.9769 59.9589 -58.1551 -176.919 0.6572 -0.4334 -179.9596 -51.387 75.83 -169.7244 156.8836 -75.8994 38.5461 -61.8617 174.985 60.6526 91.4014 -31.7519 -146.0843 146.0226 -36.5258 -5.6979 171.7537 136.3356 -41.2869 -41.1197 141.2577 -177.8756 -0.9857 -0.0822 176.8077 178.579 -2.0148 0.6395 -179.9543 -0.904 179.714 0.849 -178.6107 -57.8569 67.2605 -177.5101 176.0875 -58.7952 56.4343 61.6818 -173.2009 -57.9714 52.9644 -130.5965 -179.2739 -2.8348 -63.8505 112.5887 -176.5303 -57.6123 63.8381 57.692 176.6099 -61.9397 -58.0802 60.8377 -177.7118 106.5832 -70.2865 -131.5512 51.5791 -15.0798 168.0505 -0.6158 179.8477 176.4359 -3.1006 -68.337 168.6512 55.0591 51.8578 -71.1541 175.2538 172.4442 49.4323 -64.1598 -70.4281 167.5338 53.569 51.1054 -70.9327 175.1026 166.4992 44.4611 -69.5036 0.3424 -179.3637 179.8732 0.1671 -7.7229 173.1674 114.8364 -64.2734 -132.9064 47.9839 -0.4652 178.9573 -176.9744 2.448 0.055 179.4755 179.7631 -0.8164 -178.9905 0.7441 0.0908 179.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2439.6527986697 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= 1.33D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00480 0.00518 0.00578 0.00672 0.00778 0.00879 0.01084 0.01276 0.01450 0.01748 0.01756 0.01914 0.01959 0.02099 0.02243 0.02269 0.02330 0.02366 0.02459 0.02498 0.02563 0.02582 0.02635 0.02834 0.02902 0.03045 0.03059 0.03493 0.03785 0.03955 0.04401 0.04646 0.04863 0.04964 0.05263 0.05324 0.05416 0.05529 0.05549 0.05748 0.06016 0.06636 0.06723 0.07772 0.08493 0.08721 0.10075 0.10312 0.10448 0.11298 0.12368 0.12928 0.13435 0.13634 0.14494 0.15292 0.15836 0.15980 0.15997 0.16000 0.16001 0.16004 0.16007 0.16022 0.16050 0.16056 0.16318 0.19731 0.20838 0.21748 0.21985 0.22232 0.22430 0.22685 0.22898 0.23341 0.23757 0.24292 0.24407 0.24787 0.25019 0.25260 0.25543 0.25704 0.29235 0.29931 0.30112 0.30614 0.31064 0.32027 0.32557 0.33294 0.33894 0.34247 0.34376 0.34497 0.34511 0.34577 0.34669 0.34724 0.34750 0.34770 0.34855 0.34887 0.34904 0.35013 0.35218 0.35256 0.35685 0.35743 0.36121 0.36226 0.36249 0.36275 0.36344 0.36445 0.36662 0.39939 0.42282 0.42829 0.44613 0.46480 0.47185 0.47569 0.48484 0.50823 0.51071 0.53222 0.54312 0.54474 0.59853 0.60643 0.61623 0.64063 0.66780 0.98750 1.00925 -4.69236806e-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 2.51226 2.76224 2.60772 2.58998 2.29650 2.31474 2.80551 2.80349 2.56933 2.70055 2.62998 2.59481 2.47839 2.62604 2.88743 2.90953 2.05662 2.88795 2.06323 2.06458 2.81949 2.05431 2.05643 2.06509 2.06725 2.06545 2.57115 2.86733 2.06033 2.06219 2.89610 2.06801 2.06775 2.70885 2.03628 2.84503 2.07381 2.07129 2.57453 2.03461 2.03610 2.56727 2.03869 2.03673 2.03778 2.51928 2.05832 2.05076 2.05060 2.06165 1.86866 2.03979 2.13168 2.02321 2.26072 2.15594 1.86617 1.84210 1.98361 1.92212 1.88337 1.96356 1.87909 1.82263 1.96874 1.92850 1.85460 1.93741 1.91527 1.85392 1.98684 1.86930 1.88882 1.92820 1.90876 1.87839 2.17116 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2.70056 2.62999 2.59478 2.47839 2.62603 2.88742 2.90951 2.05663 2.88794 2.06323 2.06458 2.81951 2.05431 2.05642 2.06508 2.06725 2.06545 2.57113 2.86736 2.06033 2.06218 2.89608 2.06800 2.06776 2.70884 2.03626 2.84502 2.07380 2.07129 2.57452 2.03460 2.03610 2.56726 2.03869 2.03673 2.03779 2.51927 2.05832 2.05076 2.05060 2.06162 1.86867 2.03972 2.13172 2.02328 2.26075 2.15592 1.86617 1.84211 1.98364 1.92210 1.88334 1.96359 1.87908 1.82262 1.96876 1.92854 1.85460 1.93739 1.91525 1.85388 1.98683 1.86936 1.88881 1.92821 1.90875 1.87835 2.17117 1.92806 2.18255 2.18075 2.06701 2.03494 1.92309 1.93761 1.95247 1.88528 1.87941 1.88358 2.03813 1.91065 2.33302 1.86623 1.88144 1.88571 1.97213 1.94830 1.90653 1.99718 1.88018 1.88619 1.92881 1.90555 1.86062 1.86552 2.19398 2.22341 2.04196 1.90026 1.91171 1.88008 1.88918 1.82870 1.83809 2.13014 2.31430 1.94726 2.12545 2.21034 1.85681 2.21898 2.20737 1.92311 2.02413 2.33592 1.93106 2.12428 2.22778 2.22810 1.99232 2.06277 2.10949 2.14234 2.03136 0.05638 -3.13963 -3.14156 1.01627 -1.04212 -3.08690 0.00576 -0.00246 -3.13897 -0.88796 1.33335 -2.97045 2.71134 -1.35054 0.62885 -1.10443 3.04208 1.02149 1.60807 -0.52861 -2.54919 2.59745 -0.57844 -0.09044 3.01686 2.38136 -0.72827 -0.72822 2.44534 -3.11431 -0.00706 -0.00062 3.10664 3.12442 -0.03350 0.00863 3.13390 -0.01267 -3.13696 0.01228 -3.11777 -1.03629 1.14377 -3.13554 3.04735 -1.05577 0.94810 1.04862 -3.05450 -1.05063 0.94915 -2.24730 -3.10163 -0.01489 -1.06885 2.01789 -3.07038 -0.98255 1.12273 1.03758 3.12540 -1.05250 -1.00629 1.08154 -3.09636 1.86851 -1.20929 -2.31070 0.89469 -0.24634 2.95905 -0.00668 -3.12442 3.07451 -0.04324 -1.16563 2.96528 0.96116 0.90155 -1.25074 3.02833 3.05864 0.90636 -1.09776 -1.27124 2.87641 0.88611 0.85463 -1.28090 3.01198 2.89579 0.76026 -1.23005 0.00505 -3.12883 3.12227 -0.01161 -0.08576 3.05740 2.06019 -1.07983 -2.25456 0.88860 -0.00709 3.12211 -3.10913 0.02006 -0.00157 3.13369 3.13238 -0.01554 -3.13447 0.01092 0.00549 -3.13230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001611 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.288325e-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 1.3294 1.4617 1.3799 1.3706 1.2153 1.2249 1.4846 1.4835 1.3596 1.4291 1.3917 1.3731 1.3115 1.3896 1.528 1.5397 1.0883 1.5282 1.0918 1.0925 1.492 1.0871 1.0882 1.0928 1.0939 1.093 1.3606 1.5173 1.0903 1.0913 1.5326 1.0943 1.0942 1.4335 1.0776 1.5055 1.0974 1.0961 1.3624 1.0767 1.0775 1.3585 1.0788 1.0778 1.0783 1.3331 1.0892 1.0852 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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108.2418 104.7777 105.3146 122.0469 132.6009 111.5697 121.7789 126.6438 106.3872 127.1375 126.4737 110.1868 115.9738 133.8385 110.6422 121.7119 127.6421 127.6612 114.151 118.1878 120.8649 122.7466 116.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.2121 -179.9051 -179.9887 58.2405 -59.6972 -176.8683 0.3265 -0.1393 -179.8471 -50.8708 76.3982 -170.1892 155.3608 -77.3703 36.0424 -63.2685 174.3119 58.5399 92.1401 -30.2795 -146.0515 148.8184 -33.1465 -5.1811 172.8539 136.4559 -41.7126 -41.7129 140.1186 -178.4353 -0.4065 -0.0309 177.9979 179.0147 -1.9198 0.491 179.5565 -0.7245 -179.7344 0.7052 -178.6391 -59.3699 65.537 -179.6485 174.6065 -60.4866 54.3279 60.0882 -175.0049 -60.1904 54.3614 -128.7804 -177.7337 -0.8756 -61.2638 115.5943 -175.9187 -56.2937 64.329 59.4532 179.0782 -60.2991 -57.6558 61.9693 -177.4081 107.0253 -69.3169 -132.4305 51.2273 -14.1483 169.5095 -0.3781 -179.0141 176.1584 -2.4777 -66.775 169.9088 55.08 51.6614 -71.6549 173.5163 175.2565 51.9402 -62.8886 -72.8353 164.8083 50.7716 48.9668 -73.3897 172.5737 165.9185 43.5621 -70.4746 0.2859 -179.2715 178.8919 -0.6655 -4.9322 175.1606 118.0207 -61.8865 -129.1954 50.8974 -0.4099 178.8856 -178.1399 1.1557 -0.0889 179.5469 179.4724 -0.8918 -179.5894 0.6279 0.3145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0658164305 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 3.953177 0.000000 2.234234 3.125679 0.000000 3.484036 4.681331 5.086950 0.000000 2.769033 3.390273 3.473810 2.278826 0.000000 3.145519 5.577971 4.770088 2.262354 2.348739 0.000000 4.327875 7.570617 6.135456 4.081716 4.493535 2.202553 0.000000 2.350952 3.485375 2.427406 3.541840 1.465818 2.854540 4.617890 0.000000 3.693323 3.511617 2.828410 4.772904 2.498399 4.160277 5.888818 1.521989 0.000000 3.583618 2.433130 3.843706 2.721149 1.465278 3.677941 5.857150 2.488468 2.962998 0.000000 1.319627 3.221439 1.205412 3.982644 2.459245 3.574415 5.032400 1.530959 2.538185 3.139099 0.000000 2.858905 4.404058 4.309452 1.212349 1.354272 1.413930 3.547971 2.461950 3.738600 2.394924 3.147288 0.000000 4.884331 4.587562 4.335581 5.136113 3.007428 4.379485 6.073611 2.535695 1.519811 3.472727 3.898697 4.105481 0.000000 3.328109 1.357614 3.341641 3.361181 2.475849 4.527374 6.560529 3.043884 3.558164 1.489270 2.945028 3.243533 4.498206 0.000000 1.439474 4.544484 2.694273 4.506802 4.135699 4.387774 5.187296 3.709887 4.903977 4.725585 2.367689 4.130865 6.212590 4.089683 0.000000 2.391914 5.711525 4.169180 4.522674 4.847136 4.468183 4.807348 4.713920 6.083970 5.526063 3.631241 4.407022 7.242878 5.004730 1.512922 0.000000 3.284710 2.215584 3.739285 3.430794 3.306126 4.871568 6.692720 3.885699 4.683767 2.610708 3.363301 3.633002 5.723998 1.355902 3.631690 4.313407 0.000000 3.036679 5.682779 4.963596 3.832465 4.801369 4.444321 5.003210 5.118258 6.541995 5.260651 4.273110 4.130528 7.577255 4.743525 2.567004 1.523296 3.831548 0.000000 4.029215 6.311424 5.265002 3.484570 2.994185 1.378703 2.245493 3.137969 4.104064 4.384718 4.162133 2.522665 3.962700 5.423443 5.323623 5.532105 5.987997 5.717542 0.000000 3.427524 6.506317 5.398217 2.863261 3.545442 1.362059 1.298701 3.909771 5.315982 4.803501 4.235326 2.450129 5.658884 5.415927 4.340811 3.985919 5.463082 3.959050 2.201210 0.000000 3.915057 2.216687 3.769345 4.832555 4.441463 6.088391 7.810773 4.678685 5.250447 3.707173 3.838885 4.934125 6.461861 2.229977 3.862179 4.723694 1.425467 4.459763 7.146248 6.627103 0.000000 4.249198 1.349221 3.395746 5.388983 4.428057 6.399874 8.242862 4.436930 4.614604 3.579123 3.733762 5.254183 5.832341 2.185537 4.404862 5.546751 2.219585 5.522931 7.263627 7.136949 1.352814 0.000000 4.632621 7.467544 6.061803 4.357310 4.224365 2.172318 1.373545 4.225248 5.243936 5.642398 4.989298 3.561359 5.159423 6.562096 5.726163 5.676010 6.965461 5.963236 1.356404 2.128550 8.092530 8.313924 0.000000 3.931657 5.598833 5.437624 4.576723 5.543233 5.656519 6.453098 5.936779 7.224491 5.629726 4.969416 5.052318 8.344101 4.787570 3.245538 2.571816 3.583378 1.497762 6.973133 5.341688 3.890374 5.142032 7.356851 0.000000 4.403714 5.718752 5.466588 5.675451 6.290590 6.653530 7.463390 6.474983 7.628245 6.273287 5.285874 6.021125 8.889276 5.195048 3.394915 3.011957 3.954101 2.536252 7.911138 6.401233 3.767584 4.978496 8.316874 1.328247 0.000000 2.587469 4.569084 3.021680 3.818660 2.088997 2.432478 3.837724 1.091573 2.110768 3.396374 2.096198 2.627746 2.747393 4.063431 3.939496 4.761349 4.782973 5.302167 2.376108 3.387060 5.619112 5.465208 3.314932 6.336623 6.946112 0.000000 4.020445 2.694346 2.809719 5.041435 2.840848 4.881345 6.751979 2.174670 1.090447 2.751010 2.800002 4.181352 2.157486 3.068071 5.086950 6.361105 4.277935 6.724572 5.017389 6.039016 4.663669 3.833006 6.205969 7.189559 7.483361 3.037180 0.000000 3.920657 4.139073 2.686878 5.619817 3.400552 4.733308 6.173899 2.113118 1.090598 3.975182 2.706858 4.530395 2.138141 4.362401 4.974201 6.235264 5.372568 6.924234 4.546981 5.750021 5.758200 5.062442 5.508457 7.648814 7.936256 2.375223 1.739905 0.000000 4.294208 3.215082 4.866897 2.387252 2.078280 3.836249 6.005570 3.392531 3.932269 1.086988 4.082486 2.485646 4.172595 2.128705 5.395301 5.970100 2.929206 5.442921 4.618002 4.907615 4.173079 4.246908 5.853023 5.756581 6.539331 4.154564 3.764961 4.978502 0.000000 4.332409 2.507105 4.109920 3.692191 2.082660 4.354989 6.529177 2.737260 2.611299 1.089574 3.601295 3.228234 2.877564 2.123058 5.503098 6.445594 3.431644 6.296827 4.785361 5.593686 4.290574 3.826619 6.110416 6.649020 7.204443 3.656698 2.217576 3.665031 1.737199 0.000000 5.784725 5.029092 4.898019 6.168760 4.020158 5.464909 7.100186 3.472753 2.152440 4.269032 4.683768 5.171969 1.089543 5.183274 7.043068 8.167824 6.466722 8.554428 4.981737 6.734341 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1.076669 3.246112 7.354044 7.308468 2.236306 7.571917 8.485026 2.311810 4.538823 4.108204 4.518693 4.426836 4.111386 2.442513 3.137716 6.500817 6.200149 7.286218 5.757730 6.193505 6.713290 5.519067 0.000000 3.396121 6.537101 5.588218 2.772343 3.925199 2.145847 2.137229 4.427455 5.922559 4.991377 4.457209 2.743933 6.430246 5.358758 4.034674 3.338732 5.130737 2.963587 3.248523 1.077457 6.278245 6.995695 3.204598 4.341810 5.494679 4.088822 6.487442 6.388181 4.996050 5.917613 7.515460 6.170192 6.316424 4.755638 4.742672 4.278334 2.809912 4.467929 2.779923 2.385727 4.224862 0.000000 4.565251 3.279312 4.500954 5.584690 5.408972 6.857545 8.399820 5.647394 6.303204 4.749105 4.657974 5.772749 7.572254 3.290025 4.170072 4.836553 2.255209 4.487654 7.993933 7.210057 1.078828 2.179907 8.830930 3.611449 3.180120 6.511383 5.730155 6.716166 5.143556 5.367221 8.189030 8.242965 7.487291 3.139240 4.876824 5.109839 5.839428 2.739155 5.484445 4.450815 8.238772 6.710257 0.000000 5.129551 2.081814 3.854165 6.498878 5.354025 7.391929 9.200847 5.208886 5.162807 4.502170 4.469211 6.287043 6.411470 3.207340 5.167345 6.382175 3.306236 6.436998 8.186395 8.133484 2.244011 1.077792 9.230233 6.007443 5.667840 6.226679 4.276967 5.445037 5.221169 4.550552 6.696430 7.287493 6.472911 4.278098 5.536201 6.797420 7.193100 4.336310 7.520160 6.154922 8.096450 7.978514 2.747869 0.000000 5.499798 8.439982 6.827714 5.443377 5.191150 3.244678 2.160864 5.030257 5.887184 6.631594 5.810085 4.622583 5.656857 7.584991 6.563445 6.486088 8.032995 6.829485 2.193944 3.175250 9.136138 9.316591 1.078349 8.270669 9.228105 4.025318 6.902954 6.037982 6.847444 7.011140 6.525540 4.759272 5.849702 7.489587 6.708868 7.354325 5.613041 7.779533 6.798527 6.245376 2.750478 4.192239 9.840100 10.123573 0.000000 4.641685 5.831733 6.170590 4.420070 5.693583 5.814362 6.682670 6.364093 7.650889 5.635104 5.611797 5.111770 8.653307 4.870323 4.211314 3.544446 3.632589 2.189719 7.189114 5.509249 4.124704 5.441198 7.609087 1.089218 2.082186 6.785940 7.559204 8.189463 5.548601 6.676188 9.590777 8.948185 8.413229 3.891358 5.212141 3.832403 4.331271 2.739225 2.514651 2.455621 7.846443 4.579249 3.844580 6.342028 8.651480 0.000000 5.370521 6.067953 6.243853 6.341461 6.982952 7.499824 8.369605 7.285255 8.373801 6.780167 6.139186 6.770337 9.632948 5.600655 4.416492 4.118086 4.280457 3.521822 8.788855 7.271667 3.919724 5.177269 9.232751 2.106982 1.085213 7.825272 8.108684 8.710251 6.966858 7.675262 10.438106 10.046487 9.566716 3.714269 5.133531 3.887473 5.161525 3.908790 4.095776 4.143251 9.373397 6.429361 3.100674 5.757905 10.237386 2.404558 0.000000 4.222966 5.847592 5.094884 6.144070 6.415617 6.748834 7.401182 6.386974 7.510090 6.535379 5.059102 6.264354 8.854898 5.452316 2.973273 2.749280 4.338473 2.853694 7.906972 6.453041 4.026401 5.071528 8.233326 2.125989 1.085130 6.783726 7.396474 7.659779 6.945479 7.398225 9.658581 9.155430 8.977116 2.437910 3.482755 2.307793 3.803134 4.110256 3.565640 3.661266 8.527563 5.722141 3.454472 5.616982 9.163450 3.071543 1.844441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831485 0.2272764 0.1615631 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2419.1665884467 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 -0.0641835556 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 2397.9693013323 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 -0.0643306756 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 2352.5435222266 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 -0.0589721243 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 2402.6794222791 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 -0.0627916675 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 2419.5198077378 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 -0.0646318662 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 2418.1720275515 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 -0.0642647377 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 2418.3716285280 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 -0.0644388713 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 2420.0873751865 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 -0.0646837778 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 2426.5054586452 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 -0.0655905432 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 2425.9529450104 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 -0.0655954694 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 2425.7628683956 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 -0.0655872372 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 2425.4518297681 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 -0.0655286792 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 2425.0944237155 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 -0.0655086179 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 2425.3573166348 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 -0.0655345355 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 2425.2605987489 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 -0.0655238532 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 2425.2251417503 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 -0.0655242790 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 2425.2469271786 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 -0.0655302467 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60668668362 -1164.82873719311 -0.222050509493 -1165.20299467497 -0.374257481856 -1165.26777825859 -0.064783583617 -1165.28232580312 -0.014547544533 -1165.28296762910 -0.000641825984 -1165.28303682786 -0.000069198751 -1165.28304202921 -0.000005201352 -1165.28304236654 -0.000000337328 -1165.28304245902 -0.000000092486 -1165.28304246110 -0.000000002074 -1165.28304246184 -0.000000000747 -1165.28304246162 0.000000000224 -1165.28304246167 -0.000000000047 -1165.28304246176 -0.000000000089 -1165.28304246 15 1.161101240793e+03 -7.596052855965e+03 2.830068483164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -9.16318630e-03 1.36119687e+00 3.34615956e-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 0.006940367 0.002517317 -0.006816387 -0.006907499 0.012993409 0.011496398 -0.010101903 -0.007583541 0.011376006 -0.002325968 -0.005591589 -0.018313837 0.001260007 0.002821091 -0.001438788 -0.002144415 0.000216621 -0.000420105 0.015469958 -0.003865852 0.001110593 0.002906138 0.002580637 0.007579783 -0.002978063 0.000870230 0.003676688 -0.008490066 0.004093682 -0.004023840 0.003200891 0.008297059 -0.001820731 -0.001257139 0.003452746 0.007519403 0.000567977 0.004735991 0.000391323 0.007819491 0.006327744 -0.008382539 -0.000181222 -0.012210084 0.001987901 0.004278927 -0.001287053 0.001583610 0.004330803 -0.003524175 -0.006608129 0.000816415 0.002632080 -0.002042541 -0.001994669 0.010316016 0.005372486 -0.002633407 -0.014445137 -0.010222655 0.000845348 -0.006934560 -0.003375314 -0.009674757 -0.011712565 0.005089031 0.005210673 0.009670768 0.007951333 0.000513244 0.000604747 -0.002709223 -0.002401736 -0.004001170 0.001616561 -0.000719172 -0.001438975 -0.001505714 -0.000206360 -0.001613414 -0.001436574 0.000587797 -0.001566754 0.000941568 0.001833655 -0.001094382 -0.000807789 -0.000531802 -0.001732604 0.000922419 -0.001829089 0.000920010 0.001551536 0.002276362 -0.000267845 -0.000145311 -0.000135504 -0.000317088 -0.001880697 -0.000558209 0.002155787 -0.000037845 -0.000474089 0.002040707 0.001209873 -0.000492734 -0.001504518 0.000244544 0.000026579 0.001977452 0.000319131 0.000844336 0.000403626 0.000477526 0.001501186 -0.000467401 -0.000967582 -0.000436807 0.002079374 0.001096666 -0.001433413 -0.001085032 0.000005492 -0.001988808 0.000055556 0.000222143 -0.000074438 -0.000740960 0.000008179 -0.000008239 0.000751350 0.000344269 0.000404704 0.000474744 0.000284372 -0.000558315 0.000679248 -0.001741895 -0.001483659 -0.000983764 -0.001076895 0.000386622 0.000300471 0.001395553 0.018313837 0.004765231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28695419124 -1165.28695546621 -0.000001274963 -1165.28695547117 -0.000000004964 -1165.28695548452 -0.000000013348 -1165.28695548502 -0.000000000505 -1165.28695548541 -0.000000000390 -1165.28695548549 -0.000000000076 -1165.28695548545 0.000000000038 -1165.28695549 8 1.160425484452e+03 -7.566752395391e+03 2.815845396848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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) PT259316.600S Fri Jan 14 14:07:40 2022 -6.91334313e-02 1.35855710e+00 4.21932133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2869555 3.504E-9 6.86E-6 -12.8367081,18.0755851,-5.238877,-2.357606,6.6586133,7.5498204 C01 [X(C18H23N3O4)] -1.0798728 0.4483728 0.8132159 0.000015601 -0.000010191 -0.000002287 0.000007369 0.000000085 -0.000019566 0.000012989 0.000011004 -0.000009968 0.000002028 0.000000350 -0.000000601 0.000010001 0.000001030 -0.000021409 -0.000003978 -0.000008244 0.000000260 -0.000004199 0.000001025 0.000000926 -0.000023211 -0.000006284 -0.000000516 0.000011841 -0.000002775 -0.000004261 0.000029024 -0.000005609 0.000007680 -0.000025705 -0.000003430 0.000014699 -0.000003462 0.000005726 0.000013232 -0.000001378 -0.000006162 -0.000000689 -0.000023370 -0.000006986 0.000017550 -0.000004251 0.000010370 0.000001741 -0.000005654 -0.000006155 -0.000007047 0.000004278 0.000002221 -0.000001941 -0.000003026 -0.000005247 0.000001873 0.000006367 0.000003614 -0.000003465 -0.000002467 0.000002134 0.000001593 0.000006197 0.000002722 -0.000003146 -0.000003060 0.000001433 -0.000000746 0.000000204 -0.000003822 0.000007039 0.000001304 -0.000001908 0.000002587 0.000002629 0.000008517 -0.000004073 0.000003103 0.000000108 0.000003392 -0.000002406 0.000002658 0.000006699 -0.000002225 0.000000523 0.000000456 -0.000010477 0.000009184 0.000000901 0.000001153 -0.000002811 0.000000951 0.000000111 -0.000001792 0.000001682 -0.000001059 -0.000000684 0.000004191 0.000002380 0.000004858 0.000003525 -0.000001922 -0.000002442 -0.000002281 -0.000002614 -0.000002809 -0.000003815 0.000001384 0.000001315 -0.000003566 0.000002809 0.000000675 0.000000929 -0.000004142 0.000003743 0.000002953 -0.000000331 0.000002414 -0.000001504 0.000002363 -0.000001012 -0.000000056 0.000006172 -0.000000966 0.000002893 0.000002022 0.000000933 0.000001229 -0.000001331 0.000002114 -0.000001560 0.000000181 -0.000000619 -0.000000697 0.000000959 -0.000000221 0.000001072 0.000000297 0.000000263 -0.000002428 -0.000001220 0.000000989 -0.000002326 -0.000001278 0.000000161 -0.000002108 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-DEPAZ11 PAULAPLA Optimization pefurazoate CONF58 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 CONF58 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/CONF58/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 1.3294 1.4617 1.3799 1.3706 1.2153 1.2249 1.4846 1.4835 1.3596 1.4291 1.3917 1.3731 1.3115 1.3896 1.528 1.5397 1.0883 1.5282 1.0918 1.0925 1.492 1.0871 1.0882 1.0928 1.0939 1.093 1.3606 1.5173 1.0903 1.0913 1.5326 1.0943 1.0942 1.4335 1.0776 1.5055 1.0974 1.0961 1.3624 1.0767 1.0775 1.3585 1.0788 1.0778 1.0783 1.3331 1.0892 1.0852 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.1239 107.0666 116.8711 122.1364 115.9212 129.5299 123.5265 106.9239 105.5443 113.6523 110.1296 107.9089 112.5035 107.6637 104.4288 112.8004 110.4948 106.2605 111.0056 109.7371 106.2218 113.8376 107.1029 108.2214 110.4777 109.3641 107.6238 124.3984 110.4714 125.0502 124.9469 118.4329 116.5922 110.1858 111.0173 111.8661 108.0192 107.6827 107.9212 116.7724 109.4718 133.6758 106.925 107.7966 108.0445 112.9941 111.632 109.2371 114.4275 107.7258 108.0714 110.5144 109.1803 106.6065 106.8863 125.7064 127.3915 116.9967 108.8759 109.5325 107.7199 108.2418 104.7777 105.3146 122.0469 132.6009 111.5697 121.7789 126.6438 106.3872 127.1375 126.4737 110.1868 115.9738 133.8385 110.6422 121.7119 127.6421 127.6612 114.151 118.1878 120.8649 122.7466 116.3882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.2121 -179.9051 -179.9887 58.2405 -59.6972 -176.8683 0.3265 -0.1393 -179.8471 -50.8708 76.3982 -170.1892 155.3608 -77.3703 36.0424 -63.2685 174.3119 58.5399 92.1401 -30.2795 -146.0515 148.8184 -33.1465 -5.1811 172.8539 136.4559 -41.7126 -41.7129 140.1186 -178.4353 -0.4065 -0.0309 177.9979 179.0147 -1.9198 0.491 179.5565 -0.7245 -179.7344 0.7052 -178.6391 -59.3699 65.537 -179.6485 174.6065 -60.4866 54.3279 60.0882 -175.0049 -60.1904 54.3614 -128.7804 -177.7337 -0.8756 -61.2638 115.5943 -175.9187 -56.2937 64.329 59.4532 179.0782 -60.2991 -57.6558 61.9693 -177.4081 107.0253 -69.3169 -132.4305 51.2273 -14.1483 169.5095 -0.3781 -179.0141 176.1584 -2.4777 -66.775 169.9088 55.08 51.6614 -71.6549 173.5163 175.2565 51.9402 -62.8886 -72.8353 164.8083 50.7716 48.9668 -73.3897 172.5737 165.9185 43.5621 -70.4746 0.2859 -179.2715 178.8919 -0.6655 -4.9322 175.1606 118.0207 -61.8865 -129.1954 50.8974 -0.4099 178.8856 -178.1399 1.1557 -0.0889 179.5469 179.4724 -0.8918 -179.5894 0.6279 0.3145 -179.4682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00225 0.00252 0.00432 0.00467 0.00520 0.00604 0.00607 0.00810 0.01043 0.01159 0.01196 0.01297 0.01486 0.01508 0.01834 0.02003 0.02125 0.02299 0.02509 0.02658 0.02806 0.03060 0.03511 0.03769 0.03844 0.03921 0.04004 0.04168 0.04245 0.04428 0.04488 0.04554 0.04581 0.04615 0.04773 0.05024 0.05146 0.05407 0.05502 0.05988 0.06129 0.06390 0.06645 0.07210 0.07286 0.07697 0.08317 0.08914 0.08964 0.09451 0.09866 0.10091 0.10260 0.10342 0.10580 0.10707 0.11072 0.11268 0.11494 0.11893 0.12144 0.12616 0.13347 0.13528 0.14323 0.14505 0.16128 0.16379 0.16583 0.18094 0.18439 0.19341 0.20233 0.20725 0.21467 0.21765 0.22032 0.22408 0.22944 0.23541 0.23901 0.24320 0.24363 0.24483 0.26964 0.27262 0.27870 0.28458 0.29130 0.29228 0.30838 0.31807 0.31896 0.32131 0.32442 0.32615 0.32961 0.33100 0.33180 0.33408 0.33447 0.33619 0.33832 0.34145 0.34208 0.34344 0.34388 0.34529 0.34667 0.34875 0.35120 0.35449 0.35601 0.36685 0.37031 0.37080 0.37146 0.37473 0.37607 0.37707 0.37932 0.39917 0.41368 0.42194 0.42389 0.43776 0.45831 0.46401 0.46767 0.53537 0.57435 0.57838 0.59909 0.61435 0.72651 0.77243 0.81034 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00067016 0.00000023 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51226 2.76224 2.60772 2.58998 2.29650 2.31474 2.80551 2.80349 2.56933 2.70055 2.62998 2.59481 2.47839 2.62604 2.88743 2.90953 2.05662 2.88795 2.06323 2.06458 2.81949 2.05431 2.05643 2.06509 2.06725 2.06545 2.57115 2.86733 2.06033 2.06219 2.89610 2.06801 2.06775 2.70885 2.03628 2.84503 2.07381 2.07129 2.57453 2.03461 2.03610 2.56727 2.03869 2.03673 2.03778 2.51928 2.05832 2.05076 2.05060 2.06165 1.86866 2.03979 2.13168 2.02321 2.26072 2.15594 1.86617 1.84210 1.98361 1.92212 1.88337 1.96356 1.87909 1.82263 1.96874 1.92850 1.85460 1.93741 1.91527 1.85392 1.98684 1.86930 1.88882 1.92820 1.90876 1.87839 2.17116 1.92809 2.18254 2.18073 2.06704 2.03492 1.92311 1.93762 1.95243 1.88529 1.87942 1.88358 2.03806 1.91064 2.33308 1.86619 1.88141 1.88573 1.97212 1.94835 1.90655 1.99714 1.88017 1.88620 1.92884 1.90556 1.86064 1.86552 2.19399 2.22340 2.04198 1.90024 1.91170 1.88007 1.88918 1.82872 1.83809 2.13012 2.31432 1.94726 2.12544 2.21035 1.85681 2.21897 2.20738 1.92312 2.02413 2.33592 1.93107 2.12427 2.22778 2.22811 1.99231 2.06277 2.10949 2.14233 2.03136 0.05606 -3.13994 -3.14140 1.01649 -1.04191 -3.08693 0.00570 -0.00243 -3.13892 -0.88786 1.33340 -2.97036 2.71156 -1.35037 0.62906 -1.10424 3.04232 1.02171 1.60815 -0.52848 -2.54908 2.59737 -0.57852 -0.09043 3.01687 2.38160 -0.72802 -0.72803 2.44553 -3.11428 -0.00709 -0.00054 3.10665 3.12440 -0.03351 0.00857 3.13385 -0.01265 -3.13696 0.01231 -3.11784 -1.03620 1.14384 -3.13546 3.04746 -1.05569 0.94820 1.04874 -3.05441 -1.05052 0.94879 -2.24764 -3.10204 -0.01528 -1.06926 2.01750 -3.07036 -0.98251 1.12275 1.03765 3.12550 -1.05242 -1.00628 1.08157 -3.09635 1.86794 -1.20981 -2.31135 0.89408 -0.24693 2.95850 -0.00660 -3.12439 3.07454 -0.04324 -1.16544 2.96547 0.96133 0.90166 -1.25061 3.02843 3.05880 0.90653 -1.09761 -1.27122 2.87645 0.88613 0.85463 -1.28089 3.01198 2.89582 0.76030 -1.23001 0.00499 -3.12888 3.12225 -0.01162 -0.08608 3.05713 2.05985 -1.08012 -2.25489 0.88833 -0.00715 3.12214 -3.10913 0.02017 -0.00155 3.13369 3.13238 -0.01556 -3.13443 0.01096 0.00549 -3.13231 0.00002 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00007 0.00003 -0.00003 0.00000 0.00002 -0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00011 0.00003 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00005 0.00007 -0.00001 -0.00002 -0.00004 -0.00006 0.00001 0.00012 -0.00003 0.00010 -0.00011 -0.00010 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00031 0.00030 -0.00021 -0.00021 -0.00020 0.00003 0.00002 -0.00001 -0.00004 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 -0.00020 -0.00026 -0.00049 -0.00042 -0.00024 -0.00047 -0.00040 -0.00003 -0.00002 -0.00001 -0.00001 -0.00016 -0.00017 0.00004 0.00004 0.00013 0.00019 -0.00005 0.00001 -0.00013 -0.00010 0.00004 0.00006 -0.00001 -0.00004 -0.00002 0.00006 0.00008 0.00015 0.00011 0.00012 0.00018 0.00014 0.00008 0.00015 0.00011 0.00071 0.00069 0.00072 0.00071 0.00073 0.00072 -0.00021 -0.00025 -0.00021 -0.00032 -0.00036 -0.00032 -0.00022 -0.00026 -0.00022 0.00128 0.00129 0.00152 0.00153 0.00139 0.00140 -0.00002 -0.00001 -0.00003 -0.00002 -0.00029 -0.00029 -0.00027 -0.00027 -0.00028 -0.00026 -0.00032 -0.00032 -0.00030 -0.00011 -0.00014 -0.00012 -0.00007 -0.00010 -0.00008 -0.00011 -0.00014 -0.00012 0.00001 0.00001 0.00001 -0.00000 0.00041 0.00037 0.00044 0.00040 0.00041 0.00037 0.00004 -0.00004 -0.00003 -0.00011 -0.00000 0.00004 0.00001 0.00004 -0.00004 -0.00005 -0.00000 -0.00001 0.00006 -0.00003 -0.00007 0.00003 -0.00003 0.00000 0.00002 -0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00011 0.00003 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00005 0.00007 -0.00001 -0.00002 -0.00004 -0.00006 0.00001 0.00012 -0.00003 0.00010 -0.00011 -0.00010 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00031 0.00030 -0.00021 -0.00021 -0.00020 0.00003 0.00002 -0.00001 -0.00004 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 -0.00020 -0.00026 -0.00049 -0.00042 -0.00024 -0.00047 -0.00040 -0.00003 -0.00002 -0.00001 -0.00001 -0.00016 -0.00017 0.00004 0.00004 0.00013 0.00019 -0.00005 0.00001 -0.00013 -0.00010 0.00004 0.00006 -0.00001 -0.00004 -0.00002 0.00006 0.00008 0.00015 0.00011 0.00012 0.00018 0.00014 0.00008 0.00015 0.00011 0.00071 0.00069 0.00072 0.00071 0.00073 0.00072 -0.00021 -0.00025 -0.00021 -0.00032 -0.00036 -0.00032 -0.00022 -0.00026 -0.00022 0.00128 0.00129 0.00152 0.00153 0.00139 0.00140 -0.00002 -0.00001 -0.00003 -0.00002 -0.00029 -0.00029 -0.00027 -0.00027 -0.00028 -0.00026 -0.00032 -0.00032 -0.00030 -0.00011 -0.00014 -0.00012 -0.00007 -0.00010 -0.00008 -0.00011 -0.00014 -0.00012 0.00001 0.00001 0.00001 -0.00000 0.00041 0.00037 0.00044 0.00040 0.00041 0.00037 0.00004 -0.00004 -0.00003 -0.00011 -0.00000 0.00004 0.00001 0.00004 -0.00004 -0.00005 -0.00000 -0.00001 2.51233 2.76221 2.60765 2.59000 2.29646 2.31475 2.80552 2.80339 2.56930 2.70054 2.63000 2.59480 2.47839 2.62603 2.88741 2.90951 2.05663 2.88793 2.06324 2.06459 2.81955 2.05433 2.05642 2.06509 2.06725 2.06545 2.57114 2.86736 2.06033 2.06218 2.89608 2.06800 2.06776 2.70884 2.03626 2.84502 2.07381 2.07130 2.57452 2.03460 2.03609 2.56727 2.03869 2.03673 2.03778 2.51927 2.05833 2.05076 2.05060 2.06161 1.86867 2.03968 2.13171 2.02329 2.26073 2.15595 1.86616 1.84210 1.98366 1.92208 1.88334 1.96354 1.87908 1.82266 1.96879 1.92856 1.85459 1.93740 1.91524 1.85386 1.98685 1.86942 1.88879 1.92830 1.90865 1.87829 2.17118 1.92806 2.18255 2.18071 2.06705 2.03493 1.92308 1.93762 1.95249 1.88527 1.87941 1.88358 2.03808 1.91066 2.33304 1.86621 1.88141 1.88575 1.97211 1.94833 1.90653 1.99716 1.88020 1.88618 1.92881 1.90556 1.86061 1.86551 2.19398 2.22342 2.04197 1.90026 1.91171 1.88008 1.88917 1.82869 1.83809 2.13015 2.31429 1.94726 2.12547 2.21032 1.85681 2.21898 2.20737 1.92311 2.02413 2.33593 1.93107 2.12428 2.22777 2.22810 1.99232 2.06276 2.10950 2.14234 2.03135 0.05637 -3.13964 3.14158 1.01628 -1.04211 -3.08691 0.00572 -0.00244 -3.13896 -0.88802 1.33322 -2.97053 2.71136 -1.35058 0.62886 -1.10450 3.04183 1.02130 1.60791 -0.52894 -2.54948 2.59735 -0.57854 -0.09044 3.01686 2.38144 -0.72819 -0.72799 2.44557 -3.11415 -0.00691 -0.00059 3.10666 3.12427 -0.03360 0.00861 3.13392 -0.01266 -3.13700 0.01229 -3.11778 -1.03612 1.14399 -3.13535 3.04757 -1.05551 0.94834 1.04882 -3.05426 -1.05041 0.94949 -2.24695 -3.10131 -0.01457 -1.06852 2.01822 -3.07057 -0.98276 1.12254 1.03733 3.12514 -1.05274 -1.00650 1.08131 -3.09657 1.86922 -1.20852 -2.30983 0.89561 -0.24555 2.95990 -0.00662 -3.12440 3.07451 -0.04327 -1.16573 2.96518 0.96105 0.90139 -1.25089 3.02817 3.05849 0.90621 -1.09792 -1.27133 2.87631 0.88602 0.85456 -1.28099 3.01190 2.89571 0.76017 -1.23013 0.00500 -3.12887 3.12226 -0.01162 -0.08567 3.05750 2.06029 -1.07973 -2.25448 0.88869 -0.00711 3.12210 -3.10916 0.02006 -0.00155 3.13372 3.13239 -0.01552 -3.13447 0.01090 0.00549 -3.13232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002743 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.459221e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2425.2469271786 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 -0.0655302467 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.041349 0.000000 2.251594 3.183973 0.000000 3.580910 4.727540 5.161076 0.000000 2.792668 3.420467 3.496306 2.292808 0.000000 3.149586 5.632602 4.807936 2.282441 2.372837 0.000000 4.300944 7.630859 6.169251 4.113443 4.532199 2.220270 0.000000 2.360016 3.545073 2.448770 3.588375 1.484610 2.881335 4.655629 0.000000 3.709786 3.577842 2.853042 4.811694 2.521679 4.194077 5.941334 1.527964 0.000000 3.644061 2.446466 3.881244 2.731844 1.483542 3.715926 5.907634 2.529020 3.005844 0.000000 1.329432 3.293753 1.215254 4.058556 2.479495 3.599178 5.049118 1.539657 2.550694 3.185995 0.000000 2.908548 4.445401 4.355821 1.224908 1.359632 1.429068 3.578569 2.490004 3.764434 2.411009 3.191014 0.000000 4.901456 4.665120 4.367357 5.164074 3.042598 4.411511 6.130126 2.545579 1.528235 3.531623 3.916560 4.127528 0.000000 3.410009 1.379946 3.396971 3.386218 2.493213 4.562128 6.597820 3.097496 3.619781 1.492011 3.012978 3.266433 4.570038 0.000000 1.461717 4.631609 2.720871 4.611738 4.169884 4.406254 5.161048 3.741564 4.943271 4.787920 2.395001 4.189980 6.253908 4.166964 0.000000 2.393793 5.774315 4.193819 4.592526 4.848814 4.445004 4.731202 4.722640 6.103304 5.555582 3.645162 4.428804 7.258453 5.047936 1.517327 0.000000 3.375418 2.237676 3.791834 3.474663 3.324829 4.902359 6.714087 3.937303 4.742432 2.623180 3.430936 3.663705 5.793139 1.360592 3.714389 4.364813 0.000000 3.000445 5.675762 4.940530 3.813927 4.719331 4.341885 4.873352 5.057785 6.493885 5.206449 4.234277 4.062394 7.523555 4.707204 2.564035 1.532551 3.815281 0.000000 4.003216 6.382661 5.286777 3.519608 3.037895 1.391728 2.263190 3.155063 4.134352 4.449890 4.165680 2.551647 3.997115 5.479701 5.314754 5.484469 6.035616 5.609917 0.000000 3.425738 6.553878 5.440172 2.882081 3.569659 1.373113 1.311509 3.947412 5.363274 4.835031 4.264087 2.468863 5.706306 5.438565 4.343475 3.940069 5.474566 3.834647 2.221472 0.000000 4.011627 2.238102 3.831063 4.887840 4.468754 6.129988 7.840553 4.739019 5.320086 3.725675 3.914341 4.975808 6.542217 2.244788 3.953672 4.792075 1.433462 4.475587 7.201022 6.650181 0.000000 4.347248 1.370556 3.466096 5.448731 4.468037 6.459315 8.298597 4.509071 4.697745 3.605518 3.816931 5.306303 5.927358 2.211967 4.496843 5.617089 2.235905 5.533822 7.338088 7.183048 1.358539 0.000000 4.591885 7.536480 6.080949 4.395334 4.268539 2.189649 1.389643 4.248510 5.282971 5.706015 4.989361 3.594263 5.204941 6.613334 5.694476 5.602534 7.003292 5.841463 1.362382 2.151274 8.136865 8.381620 0.000000 3.935605 5.603324 5.447105 4.547594 5.479335 5.572515 6.334872 5.908159 7.211749 5.583413 4.966001 4.994100 8.326517 4.755094 3.270998 2.590380 3.557713 1.505528 6.892156 5.227098 3.905322 5.159569 7.256764 0.000000 4.426076 5.737575 5.498787 5.668074 6.253118 6.599172 7.369736 6.475506 7.647906 6.247461 5.306045 5.990182 8.906374 5.178078 3.426049 3.033422 3.930546 2.548827 7.858726 6.314931 3.779096 5.002070 8.242449 1.333147 0.000000 2.564974 4.624902 3.049665 3.840688 2.093369 2.438378 3.866980 1.088318 2.127972 3.423988 2.095241 2.633289 2.758196 4.102721 3.949825 4.745381 4.817835 5.215296 2.367933 3.414251 5.668761 5.533212 3.323698 6.282661 6.926366 0.000000 4.036073 2.742643 2.830672 5.052183 2.832422 4.894297 6.785228 2.166777 1.091815 2.757603 2.807765 4.180613 2.173426 3.104796 5.124550 6.376524 4.314547 6.668622 5.036578 6.062237 4.717474 3.904051 6.232905 7.168546 7.496218 3.042046 0.000000 3.911160 4.189332 2.685093 5.662055 3.421153 4.770805 6.231577 2.112616 1.092530 4.010169 2.693528 4.558859 2.157967 4.410224 4.986409 6.237283 5.415052 6.866199 4.578600 5.802741 5.809944 5.128127 5.550361 7.626536 7.945533 2.403623 1.747037 0.000000 4.346865 3.235381 4.901971 2.361800 2.081167 3.850666 6.032710 3.419617 3.967229 1.087095 4.122149 2.475659 4.223555 2.131368 5.452103 5.989820 2.942312 5.380522 4.667669 4.912257 4.194722 4.277823 5.899674 5.698306 6.500951 4.162632 3.772029 5.008423 0.000000 4.370031 2.498336 4.122999 3.700203 2.096360 4.395735 6.588475 2.759999 2.640808 1.088214 3.623641 3.241655 2.942247 2.118254 5.545939 6.461460 3.436106 6.234569 4.857859 5.631168 4.296794 3.837199 6.183635 6.599652 7.175017 3.678604 2.207143 3.687604 1.755655 0.000000 5.806598 5.114797 4.933475 6.199909 4.058194 5.499897 7.159673 3.486467 2.163855 4.331281 4.705406 5.197656 1.092798 5.263500 7.089585 8.190341 6.544833 8.509971 5.017100 6.785261 7.151928 6.365654 6.173072 9.251366 9.749996 3.731194 2.510586 2.480574 5.029837 3.553201 0.000000 5.015204 5.540382 4.774858 5.295034 3.356028 4.097253 5.525424 2.782819 2.175179 4.193604 4.193596 4.175214 1.093944 5.294771 6.398947 7.278254 6.414822 7.618871 3.370739 5.318312 7.248953 6.754420 4.451194 8.585849 9.239618 2.549267 3.083533 2.520961 4.802522 3.797217 1.769327 0.000000 5.155030 4.556673 4.888116 4.668782 2.783915 4.279276 6.184294 2.857089 2.185023 3.032613 4.303547 3.793601 1.092987 4.287624 6.549653 7.443677 5.543074 7.485155 4.004373 5.642557 6.430015 5.894821 5.313728 8.222290 8.895827 3.194777 2.541005 3.078978 3.504716 2.381368 1.764773 1.768381 0.000000 2.073524 4.033994 2.692834 4.829950 4.374845 5.061140 6.080203 4.066370 5.112664 4.650997 2.652408 4.552425 6.501331 3.720627 1.090277 2.187110 3.089884 2.803188 6.049423 5.138392 3.027387 3.642796 6.579224 2.986650 2.864149 4.526759 5.059425 5.221977 5.319757 5.389257 7.272323 6.817324 6.732556 0.000000 2.077417 5.193279 2.677919 5.539572 4.819415 4.996666 5.520310 4.077367 5.108660 5.526443 2.666660 4.963531 6.462823 4.942103 1.091263 2.171161 4.629720 3.509571 5.690619 4.916463 4.691284 5.034650 5.961883 4.213512 4.170106 4.156155 5.354096 4.913718 6.294475 6.157877 7.214557 6.544392 6.923280 1.778644 0.000000 3.330579 6.487847 4.813022 5.638515 5.898525 5.514923 5.602538 5.687691 6.998939 6.534870 4.477568 5.519689 8.223256 5.884361 2.123905 1.094342 5.084195 2.172965 6.510649 4.923123 5.270853 6.135918 6.531066 2.793213 2.845923 5.713449 7.226198 7.037375 6.986690 7.423157 9.115580 8.251475 8.459233 2.572429 2.426305 0.000000 2.565355 6.389941 4.529913 4.638641 4.898479 4.008968 3.863865 4.700473 6.126832 5.852099 3.836068 4.342834 7.150646 5.602439 2.128285 1.094204 5.102879 2.155893 4.901542 3.293639 5.685506 6.413114 4.801227 3.491419 4.079235 4.472878 6.577931 6.212396 6.270023 6.729331 8.113884 7.006453 7.379776 3.061794 2.500516 1.754797 0.000000 3.434530 3.276378 4.428290 2.931838 3.490017 4.592134 6.256421 4.304902 5.342914 3.027015 3.852414 3.410033 6.293230 2.173399 3.717231 3.982174 1.077552 3.106468 5.860539 4.968408 2.256526 3.281647 6.715219 2.842735 3.512483 5.026073 5.081237 6.044767 3.062375 4.008585 7.147474 6.787845 5.975827 3.245817 4.753938 4.728048 4.691949 0.000000 3.848664 6.696970 5.920386 4.170377 5.408261 4.589275 4.705444 5.823965 7.313363 5.994777 5.137189 4.531191 8.231388 5.647739 3.475800 2.154353 4.777940 1.097411 5.829433 3.792305 5.511811 6.600960 5.853730 2.115811 3.207377 5.836582 7.576167 7.694350 6.044523 7.045924 9.258060 8.222456 8.157057 3.848240 4.305527 2.584209 2.374953 3.952599 0.000000 2.623423 5.078727 4.641106 2.720660 3.764955 3.464831 4.366885 4.315396 5.765394 4.260251 3.761659 3.026159 6.677532 3.959922 2.748417 2.161796 3.239674 1.096081 4.802574 3.172797 4.199927 5.168481 5.203418 2.121582 3.267808 4.517159 5.954845 6.267629 4.360311 5.312680 7.689436 6.790473 6.544857 2.994634 3.780883 3.070389 2.553897 2.477008 1.737622 0.000000 4.458480 6.217584 5.328255 3.918309 2.957683 2.164785 3.322832 3.004851 3.610701 4.255527 4.301232 2.878858 3.144691 5.443663 5.862924 6.247815 6.219093 6.385269 1.076669 3.246112 7.354044 7.308468 2.236306 7.571917 8.485026 2.311810 4.538823 4.108204 4.518693 4.426836 4.111386 2.442513 3.137716 6.500817 6.200149 7.286218 5.757730 6.193505 6.713290 5.519067 0.000000 3.396121 6.537101 5.588218 2.772343 3.925199 2.145847 2.137229 4.427455 5.922559 4.991377 4.457209 2.743933 6.430246 5.358758 4.034674 3.338732 5.130737 2.963587 3.248523 1.077457 6.278245 6.995695 3.204598 4.341810 5.494679 4.088822 6.487442 6.388181 4.996050 5.917613 7.515460 6.170192 6.316424 4.755638 4.742672 4.278334 2.809912 4.467929 2.779923 2.385727 4.224862 0.000000 4.565251 3.279312 4.500954 5.584690 5.408972 6.857545 8.399820 5.647394 6.303204 4.749105 4.657974 5.772749 7.572254 3.290025 4.170072 4.836553 2.255209 4.487654 7.993933 7.210057 1.078828 2.179907 8.830930 3.611449 3.180120 6.511383 5.730155 6.716166 5.143556 5.367221 8.189030 8.242965 7.487291 3.139240 4.876824 5.109839 5.839428 2.739155 5.484445 4.450815 8.238772 6.710257 0.000000 5.129551 2.081814 3.854165 6.498878 5.354025 7.391929 9.200847 5.208886 5.162807 4.502170 4.469211 6.287043 6.411470 3.207340 5.167345 6.382175 3.306236 6.436998 8.186395 8.133484 2.244011 1.077792 9.230233 6.007443 5.667840 6.226679 4.276967 5.445037 5.221169 4.550552 6.696430 7.287493 6.472911 4.278098 5.536201 6.797420 7.193100 4.336310 7.520160 6.154922 8.096450 7.978514 2.747869 0.000000 5.499798 8.439982 6.827714 5.443377 5.191150 3.244678 2.160864 5.030257 5.887184 6.631594 5.810085 4.622583 5.656857 7.584991 6.563445 6.486088 8.032995 6.829485 2.193944 3.175250 9.136138 9.316591 1.078349 8.270669 9.228105 4.025318 6.902954 6.037982 6.847444 7.011140 6.525540 4.759272 5.849702 7.489587 6.708868 7.354325 5.613041 7.779533 6.798527 6.245376 2.750478 4.192239 9.840100 10.123573 0.000000 4.641685 5.831733 6.170590 4.420070 5.693583 5.814362 6.682670 6.364093 7.650889 5.635104 5.611797 5.111770 8.653307 4.870323 4.211314 3.544446 3.632589 2.189719 7.189114 5.509249 4.124704 5.441198 7.609087 1.089218 2.082186 6.785940 7.559204 8.189463 5.548601 6.676188 9.590777 8.948185 8.413229 3.891358 5.212141 3.832403 4.331271 2.739225 2.514651 2.455621 7.846443 4.579249 3.844580 6.342028 8.651480 0.000000 5.370521 6.067953 6.243853 6.341461 6.982952 7.499824 8.369605 7.285255 8.373801 6.780167 6.139186 6.770337 9.632948 5.600655 4.416492 4.118086 4.280457 3.521822 8.788855 7.271667 3.919724 5.177269 9.232751 2.106982 1.085213 7.825272 8.108684 8.710251 6.966858 7.675262 10.438106 10.046487 9.566716 3.714269 5.133531 3.887473 5.161525 3.908790 4.095776 4.143251 9.373397 6.429361 3.100674 5.757905 10.237386 2.404558 0.000000 4.222966 5.847592 5.094884 6.144070 6.415617 6.748834 7.401182 6.386974 7.510090 6.535379 5.059102 6.264354 8.854898 5.452316 2.973273 2.749280 4.338473 2.853694 7.906972 6.453041 4.026401 5.071528 8.233326 2.125989 1.085130 6.783726 7.396474 7.659779 6.945479 7.398225 9.658581 9.155430 8.977116 2.437910 3.482755 2.307793 3.803134 4.110256 3.565640 3.661266 8.527563 5.722141 3.454472 5.616982 9.163450 3.071543 1.844441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831485 0.2272764 0.1615631 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28695548549 -1165.28695548562 -0.000000000136 -1165.28695549 2 1.160425484684e+03 -7.566752394283e+03 2.815845395507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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= 5662310400 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= 2.20D+02 4.42D+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= 4.67D+01 9.16D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.90D-01 4.52D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.06D-03 3.35D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.14D-06 1.24D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.12D-09 7.05D-06. 45 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.34D-11 3.98D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.84D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 889 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.019 -11.887 354.947 -3.542 20.690 302.025 369.584 -7.762 367.750 -4.822 25.137 313.185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT186385.100S Fri Jan 14 15:44:52 2022 -6.91332350e-02 1.35855708e+00 4.21932146e-01 3.68018864e+02 -1.18871391e+01 3.54946565e+02 -3.54182151e+00 2.06896691e+01 3.02024750e+02 -11.0061 -8.6131 0.0002 0.0007 0.0008 7.1235 33.7937 40.0265 40.1386 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 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF58/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 CONF58 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 2425.2469271786 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 -0.0655302467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.041349 0.000000 2.251594 3.183973 0.000000 3.580910 4.727540 5.161076 0.000000 2.792668 3.420467 3.496306 2.292808 0.000000 3.149586 5.632602 4.807936 2.282441 2.372837 0.000000 4.300944 7.630859 6.169251 4.113443 4.532199 2.220270 0.000000 2.360016 3.545073 2.448770 3.588375 1.484610 2.881335 4.655629 0.000000 3.709786 3.577842 2.853042 4.811694 2.521679 4.194077 5.941334 1.527964 0.000000 3.644061 2.446466 3.881244 2.731844 1.483542 3.715926 5.907634 2.529020 3.005844 0.000000 1.329432 3.293753 1.215254 4.058556 2.479495 3.599178 5.049118 1.539657 2.550694 3.185995 0.000000 2.908548 4.445401 4.355821 1.224908 1.359632 1.429068 3.578569 2.490004 3.764434 2.411009 3.191014 0.000000 4.901456 4.665120 4.367357 5.164074 3.042598 4.411511 6.130126 2.545579 1.528235 3.531623 3.916560 4.127528 0.000000 3.410009 1.379946 3.396971 3.386218 2.493213 4.562128 6.597820 3.097496 3.619781 1.492011 3.012978 3.266433 4.570038 0.000000 1.461717 4.631609 2.720871 4.611738 4.169884 4.406254 5.161048 3.741564 4.943271 4.787920 2.395001 4.189980 6.253908 4.166964 0.000000 2.393793 5.774315 4.193819 4.592526 4.848814 4.445004 4.731202 4.722640 6.103304 5.555582 3.645162 4.428804 7.258453 5.047936 1.517327 0.000000 3.375418 2.237676 3.791834 3.474663 3.324829 4.902359 6.714087 3.937303 4.742432 2.623180 3.430936 3.663705 5.793139 1.360592 3.714389 4.364813 0.000000 3.000445 5.675762 4.940530 3.813927 4.719331 4.341885 4.873352 5.057785 6.493885 5.206449 4.234277 4.062394 7.523555 4.707204 2.564035 1.532551 3.815281 0.000000 4.003216 6.382661 5.286777 3.519608 3.037895 1.391728 2.263190 3.155063 4.134352 4.449890 4.165680 2.551647 3.997115 5.479701 5.314754 5.484469 6.035616 5.609917 0.000000 3.425738 6.553878 5.440172 2.882081 3.569659 1.373113 1.311509 3.947412 5.363274 4.835031 4.264087 2.468863 5.706306 5.438565 4.343475 3.940069 5.474566 3.834647 2.221472 0.000000 4.011627 2.238102 3.831063 4.887840 4.468754 6.129988 7.840553 4.739019 5.320086 3.725675 3.914341 4.975808 6.542217 2.244788 3.953672 4.792075 1.433462 4.475587 7.201022 6.650181 0.000000 4.347248 1.370556 3.466096 5.448731 4.468037 6.459315 8.298597 4.509071 4.697745 3.605518 3.816931 5.306303 5.927358 2.211967 4.496843 5.617089 2.235905 5.533822 7.338088 7.183048 1.358539 0.000000 4.591885 7.536480 6.080949 4.395334 4.268539 2.189649 1.389643 4.248510 5.282971 5.706015 4.989361 3.594263 5.204941 6.613334 5.694476 5.602534 7.003292 5.841463 1.362382 2.151274 8.136865 8.381620 0.000000 3.935605 5.603324 5.447105 4.547594 5.479335 5.572515 6.334872 5.908159 7.211749 5.583413 4.966001 4.994100 8.326517 4.755094 3.270998 2.590380 3.557713 1.505528 6.892156 5.227098 3.905322 5.159569 7.256764 0.000000 4.426076 5.737575 5.498787 5.668074 6.253118 6.599172 7.369736 6.475506 7.647906 6.247461 5.306045 5.990182 8.906374 5.178078 3.426049 3.033422 3.930546 2.548827 7.858726 6.314931 3.779096 5.002070 8.242449 1.333147 0.000000 2.564974 4.624902 3.049665 3.840688 2.093369 2.438378 3.866980 1.088318 2.127972 3.423988 2.095241 2.633289 2.758196 4.102721 3.949825 4.745381 4.817835 5.215296 2.367933 3.414251 5.668761 5.533212 3.323698 6.282661 6.926366 0.000000 4.036073 2.742643 2.830672 5.052183 2.832422 4.894297 6.785228 2.166777 1.091815 2.757603 2.807765 4.180613 2.173426 3.104796 5.124550 6.376524 4.314547 6.668622 5.036578 6.062237 4.717474 3.904051 6.232905 7.168546 7.496218 3.042046 0.000000 3.911160 4.189332 2.685093 5.662055 3.421153 4.770805 6.231577 2.112616 1.092530 4.010169 2.693528 4.558859 2.157967 4.410224 4.986409 6.237283 5.415052 6.866199 4.578600 5.802741 5.809944 5.128127 5.550361 7.626536 7.945533 2.403623 1.747037 0.000000 4.346865 3.235381 4.901971 2.361800 2.081167 3.850666 6.032710 3.419617 3.967229 1.087095 4.122149 2.475659 4.223555 2.131368 5.452103 5.989820 2.942312 5.380522 4.667669 4.912257 4.194722 4.277823 5.899674 5.698306 6.500951 4.162632 3.772029 5.008423 0.000000 4.370031 2.498336 4.122999 3.700203 2.096360 4.395735 6.588475 2.759999 2.640808 1.088214 3.623641 3.241655 2.942247 2.118254 5.545939 6.461460 3.436106 6.234569 4.857859 5.631168 4.296794 3.837199 6.183635 6.599652 7.175017 3.678604 2.207143 3.687604 1.755655 0.000000 5.806598 5.114797 4.933475 6.199909 4.058194 5.499897 7.159673 3.486467 2.163855 4.331281 4.705406 5.197656 1.092798 5.263500 7.089585 8.190341 6.544833 8.509971 5.017100 6.785261 7.151928 6.365654 6.173072 9.251366 9.749996 3.731194 2.510586 2.480574 5.029837 3.553201 0.000000 5.015204 5.540382 4.774858 5.295034 3.356028 4.097253 5.525424 2.782819 2.175179 4.193604 4.193596 4.175214 1.093944 5.294771 6.398947 7.278254 6.414822 7.618871 3.370739 5.318312 7.248953 6.754420 4.451194 8.585849 9.239618 2.549267 3.083533 2.520961 4.802522 3.797217 1.769327 0.000000 5.155030 4.556673 4.888116 4.668782 2.783915 4.279276 6.184294 2.857089 2.185023 3.032613 4.303547 3.793601 1.092987 4.287624 6.549653 7.443677 5.543074 7.485155 4.004373 5.642557 6.430015 5.894821 5.313728 8.222290 8.895827 3.194777 2.541005 3.078978 3.504716 2.381368 1.764773 1.768381 0.000000 2.073524 4.033994 2.692834 4.829950 4.374845 5.061140 6.080203 4.066370 5.112664 4.650997 2.652408 4.552425 6.501331 3.720627 1.090277 2.187110 3.089884 2.803188 6.049423 5.138392 3.027387 3.642796 6.579224 2.986650 2.864149 4.526759 5.059425 5.221977 5.319757 5.389257 7.272323 6.817324 6.732556 0.000000 2.077417 5.193279 2.677919 5.539572 4.819415 4.996666 5.520310 4.077367 5.108660 5.526443 2.666660 4.963531 6.462823 4.942103 1.091263 2.171161 4.629720 3.509571 5.690619 4.916463 4.691284 5.034650 5.961883 4.213512 4.170106 4.156155 5.354096 4.913718 6.294475 6.157877 7.214557 6.544392 6.923280 1.778644 0.000000 3.330579 6.487847 4.813022 5.638515 5.898525 5.514923 5.602538 5.687691 6.998939 6.534870 4.477568 5.519689 8.223256 5.884361 2.123905 1.094342 5.084195 2.172965 6.510649 4.923123 5.270853 6.135918 6.531066 2.793213 2.845923 5.713449 7.226198 7.037375 6.986690 7.423157 9.115580 8.251475 8.459233 2.572429 2.426305 0.000000 2.565355 6.389941 4.529913 4.638641 4.898479 4.008968 3.863865 4.700473 6.126832 5.852099 3.836068 4.342834 7.150646 5.602439 2.128285 1.094204 5.102879 2.155893 4.901542 3.293639 5.685506 6.413114 4.801227 3.491419 4.079235 4.472878 6.577931 6.212396 6.270023 6.729331 8.113884 7.006453 7.379776 3.061794 2.500516 1.754797 0.000000 3.434530 3.276378 4.428290 2.931838 3.490017 4.592134 6.256421 4.304902 5.342914 3.027015 3.852414 3.410033 6.293230 2.173399 3.717231 3.982174 1.077552 3.106468 5.860539 4.968408 2.256526 3.281647 6.715219 2.842735 3.512483 5.026073 5.081237 6.044767 3.062375 4.008585 7.147474 6.787845 5.975827 3.245817 4.753938 4.728048 4.691949 0.000000 3.848664 6.696970 5.920386 4.170377 5.408261 4.589275 4.705444 5.823965 7.313363 5.994777 5.137189 4.531191 8.231388 5.647739 3.475800 2.154353 4.777940 1.097411 5.829433 3.792305 5.511811 6.600960 5.853730 2.115811 3.207377 5.836582 7.576167 7.694350 6.044523 7.045924 9.258060 8.222456 8.157057 3.848240 4.305527 2.584209 2.374953 3.952599 0.000000 2.623423 5.078727 4.641106 2.720660 3.764955 3.464831 4.366885 4.315396 5.765394 4.260251 3.761659 3.026159 6.677532 3.959922 2.748417 2.161796 3.239674 1.096081 4.802574 3.172797 4.199927 5.168481 5.203418 2.121582 3.267808 4.517159 5.954845 6.267629 4.360311 5.312680 7.689436 6.790473 6.544857 2.994634 3.780883 3.070389 2.553897 2.477008 1.737622 0.000000 4.458480 6.217584 5.328255 3.918309 2.957683 2.164785 3.322832 3.004851 3.610701 4.255527 4.301232 2.878858 3.144691 5.443663 5.862924 6.247815 6.219093 6.385269 1.076669 3.246112 7.354044 7.308468 2.236306 7.571917 8.485026 2.311810 4.538823 4.108204 4.518693 4.426836 4.111386 2.442513 3.137716 6.500817 6.200149 7.286218 5.757730 6.193505 6.713290 5.519067 0.000000 3.396121 6.537101 5.588218 2.772343 3.925199 2.145847 2.137229 4.427455 5.922559 4.991377 4.457209 2.743933 6.430246 5.358758 4.034674 3.338732 5.130737 2.963587 3.248523 1.077457 6.278245 6.995695 3.204598 4.341810 5.494679 4.088822 6.487442 6.388181 4.996050 5.917613 7.515460 6.170192 6.316424 4.755638 4.742672 4.278334 2.809912 4.467929 2.779923 2.385727 4.224862 0.000000 4.565251 3.279312 4.500954 5.584690 5.408972 6.857545 8.399820 5.647394 6.303204 4.749105 4.657974 5.772749 7.572254 3.290025 4.170072 4.836553 2.255209 4.487654 7.993933 7.210057 1.078828 2.179907 8.830930 3.611449 3.180120 6.511383 5.730155 6.716166 5.143556 5.367221 8.189030 8.242965 7.487291 3.139240 4.876824 5.109839 5.839428 2.739155 5.484445 4.450815 8.238772 6.710257 0.000000 5.129551 2.081814 3.854165 6.498878 5.354025 7.391929 9.200847 5.208886 5.162807 4.502170 4.469211 6.287043 6.411470 3.207340 5.167345 6.382175 3.306236 6.436998 8.186395 8.133484 2.244011 1.077792 9.230233 6.007443 5.667840 6.226679 4.276967 5.445037 5.221169 4.550552 6.696430 7.287493 6.472911 4.278098 5.536201 6.797420 7.193100 4.336310 7.520160 6.154922 8.096450 7.978514 2.747869 0.000000 5.499798 8.439982 6.827714 5.443377 5.191150 3.244678 2.160864 5.030257 5.887184 6.631594 5.810085 4.622583 5.656857 7.584991 6.563445 6.486088 8.032995 6.829485 2.193944 3.175250 9.136138 9.316591 1.078349 8.270669 9.228105 4.025318 6.902954 6.037982 6.847444 7.011140 6.525540 4.759272 5.849702 7.489587 6.708868 7.354325 5.613041 7.779533 6.798527 6.245376 2.750478 4.192239 9.840100 10.123573 0.000000 4.641685 5.831733 6.170590 4.420070 5.693583 5.814362 6.682670 6.364093 7.650889 5.635104 5.611797 5.111770 8.653307 4.870323 4.211314 3.544446 3.632589 2.189719 7.189114 5.509249 4.124704 5.441198 7.609087 1.089218 2.082186 6.785940 7.559204 8.189463 5.548601 6.676188 9.590777 8.948185 8.413229 3.891358 5.212141 3.832403 4.331271 2.739225 2.514651 2.455621 7.846443 4.579249 3.844580 6.342028 8.651480 0.000000 5.370521 6.067953 6.243853 6.341461 6.982952 7.499824 8.369605 7.285255 8.373801 6.780167 6.139186 6.770337 9.632948 5.600655 4.416492 4.118086 4.280457 3.521822 8.788855 7.271667 3.919724 5.177269 9.232751 2.106982 1.085213 7.825272 8.108684 8.710251 6.966858 7.675262 10.438106 10.046487 9.566716 3.714269 5.133531 3.887473 5.161525 3.908790 4.095776 4.143251 9.373397 6.429361 3.100674 5.757905 10.237386 2.404558 0.000000 4.222966 5.847592 5.094884 6.144070 6.415617 6.748834 7.401182 6.386974 7.510090 6.535379 5.059102 6.264354 8.854898 5.452316 2.973273 2.749280 4.338473 2.853694 7.906972 6.453041 4.026401 5.071528 8.233326 2.125989 1.085130 6.783726 7.396474 7.659779 6.945479 7.398225 9.658581 9.155430 8.977116 2.437910 3.482755 2.307793 3.803134 4.110256 3.565640 3.661266 8.527563 5.722141 3.454472 5.616982 9.163450 3.071543 1.844441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831485 0.2272764 0.1615631 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28695548544 -1165.28695549 1 1.160425484469e+03 -7.566752394568e+03 2.815845396008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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. PT1577.600S Fri Jan 14 15:45:46 2022 GINC-DEPAZ11 PAULAPLA 14-Jan-2022 0 Wavefunction pefurazoate CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2869555 RMSD=1.140e-09 Dipole=-1.0798727,0.448373,0.8132158 Quadrupole=-12.836708,18.0755846,-5.2388766,-2.3576072,6.6586127,7.5498203 PG=C01 [X(C18H23N3O4)] 0 0.5133795494 -0.8497929823 0.8461776661 0 -3.3761742428 0.056006705 0.2269867077 0 -1.1339765268 -0.6641244282 2.3697983249 0 0.5615794698 1.0313216522 -2.2004595373 0 -0.3512721882 1.6010892302 -0.1758525549 0 1.9975697824 1.573881056 -0.5113473146 0 4.1601859999 1.1695570102 -0.2126634788 0 -0.2455770938 1.3419186656 1.2821344558 0 -1.2083119682 2.1773921214 2.1246307278 0 -1.709179151 1.5430573071 -0.7705112319 0 -0.3737045558 -0.1665032572 1.5628278802 0 0.6815255069 1.3674618152 -1.028698858 0 -0.9972818604 3.6807636235 1.9490063966 0 -2.3487073886 0.1978898542 -0.6831952249 0 0.5360907366 -2.3048724903 0.9834504078 0 1.6293691207 -2.8181915734 0.0650128115 0 -2.1034323525 -0.9996623083 -1.2806225557 0 1.3475214429 -2.6199945513 -1.4283032885 0 2.4793500766 2.5948008537 0.302603837 0 3.0605317442 0.751277932 -0.7921960331 0 -3.0181666195 -1.9445764532 -0.710350057 0 -3.7651077817 -1.2577653574 0.1929753677 0 3.8054254584 2.3288412924 0.4665361154 0 0.3012167573 -3.5063137876 -2.0498321619 0 -0.3562740763 -4.5150336776 -1.4775823204 0 0.7670781667 1.5906809463 1.5937169707 0 -2.2424992206 1.8998092382 1.9114048618 0 -1.0256680986 1.8982331771 3.1649834144 0 -1.6173278922 1.8538611179 -1.8081719681 0 -2.3349117472 2.2737719384 -0.2618624191 0 -1.6559257051 4.2351712801 2.6220802911 0 0.0348511552 3.9615062435 2.1783491405 0 -1.2154691035 4.0059899294 0.9285931129 0 -0.4529791416 -2.6799761084 0.7193614249 0 0.7436853435 -2.542649189 2.0280662219 0 1.7821923037 -3.8784004922 0.2890358915 0 2.5603529597 -2.3060145941 0.3262139787 0 -1.3449179771 -1.1888532362 -2.0222303311 0 2.2808838216 -2.7621949635 -1.9877004834 0 1.0670792865 -1.5766160726 -1.6129873036 0 1.8497278295 3.3988737218 0.6435725046 0 2.9511564551 -0.12787111 -1.4054237703 0 -3.0978888347 -2.9952353774 -0.941931351 0 -4.5710294174 -1.5287569715 0.8553121801 0 4.5287995418 2.9043125907 1.0218730367 0 0.0787327566 -3.27133198 -3.0898703037 0 -1.0892710807 -5.0892532249 -2.0349642367 0 -0.1991012448 -4.8070990791 -0.4443823785 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF58/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 CONF58 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 2425.2469271786 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 -0.0655302467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.041349 0.000000 2.251594 3.183973 0.000000 3.580910 4.727540 5.161076 0.000000 2.792668 3.420467 3.496306 2.292808 0.000000 3.149586 5.632602 4.807936 2.282441 2.372837 0.000000 4.300944 7.630859 6.169251 4.113443 4.532199 2.220270 0.000000 2.360016 3.545073 2.448770 3.588375 1.484610 2.881335 4.655629 0.000000 3.709786 3.577842 2.853042 4.811694 2.521679 4.194077 5.941334 1.527964 0.000000 3.644061 2.446466 3.881244 2.731844 1.483542 3.715926 5.907634 2.529020 3.005844 0.000000 1.329432 3.293753 1.215254 4.058556 2.479495 3.599178 5.049118 1.539657 2.550694 3.185995 0.000000 2.908548 4.445401 4.355821 1.224908 1.359632 1.429068 3.578569 2.490004 3.764434 2.411009 3.191014 0.000000 4.901456 4.665120 4.367357 5.164074 3.042598 4.411511 6.130126 2.545579 1.528235 3.531623 3.916560 4.127528 0.000000 3.410009 1.379946 3.396971 3.386218 2.493213 4.562128 6.597820 3.097496 3.619781 1.492011 3.012978 3.266433 4.570038 0.000000 1.461717 4.631609 2.720871 4.611738 4.169884 4.406254 5.161048 3.741564 4.943271 4.787920 2.395001 4.189980 6.253908 4.166964 0.000000 2.393793 5.774315 4.193819 4.592526 4.848814 4.445004 4.731202 4.722640 6.103304 5.555582 3.645162 4.428804 7.258453 5.047936 1.517327 0.000000 3.375418 2.237676 3.791834 3.474663 3.324829 4.902359 6.714087 3.937303 4.742432 2.623180 3.430936 3.663705 5.793139 1.360592 3.714389 4.364813 0.000000 3.000445 5.675762 4.940530 3.813927 4.719331 4.341885 4.873352 5.057785 6.493885 5.206449 4.234277 4.062394 7.523555 4.707204 2.564035 1.532551 3.815281 0.000000 4.003216 6.382661 5.286777 3.519608 3.037895 1.391728 2.263190 3.155063 4.134352 4.449890 4.165680 2.551647 3.997115 5.479701 5.314754 5.484469 6.035616 5.609917 0.000000 3.425738 6.553878 5.440172 2.882081 3.569659 1.373113 1.311509 3.947412 5.363274 4.835031 4.264087 2.468863 5.706306 5.438565 4.343475 3.940069 5.474566 3.834647 2.221472 0.000000 4.011627 2.238102 3.831063 4.887840 4.468754 6.129988 7.840553 4.739019 5.320086 3.725675 3.914341 4.975808 6.542217 2.244788 3.953672 4.792075 1.433462 4.475587 7.201022 6.650181 0.000000 4.347248 1.370556 3.466096 5.448731 4.468037 6.459315 8.298597 4.509071 4.697745 3.605518 3.816931 5.306303 5.927358 2.211967 4.496843 5.617089 2.235905 5.533822 7.338088 7.183048 1.358539 0.000000 4.591885 7.536480 6.080949 4.395334 4.268539 2.189649 1.389643 4.248510 5.282971 5.706015 4.989361 3.594263 5.204941 6.613334 5.694476 5.602534 7.003292 5.841463 1.362382 2.151274 8.136865 8.381620 0.000000 3.935605 5.603324 5.447105 4.547594 5.479335 5.572515 6.334872 5.908159 7.211749 5.583413 4.966001 4.994100 8.326517 4.755094 3.270998 2.590380 3.557713 1.505528 6.892156 5.227098 3.905322 5.159569 7.256764 0.000000 4.426076 5.737575 5.498787 5.668074 6.253118 6.599172 7.369736 6.475506 7.647906 6.247461 5.306045 5.990182 8.906374 5.178078 3.426049 3.033422 3.930546 2.548827 7.858726 6.314931 3.779096 5.002070 8.242449 1.333147 0.000000 2.564974 4.624902 3.049665 3.840688 2.093369 2.438378 3.866980 1.088318 2.127972 3.423988 2.095241 2.633289 2.758196 4.102721 3.949825 4.745381 4.817835 5.215296 2.367933 3.414251 5.668761 5.533212 3.323698 6.282661 6.926366 0.000000 4.036073 2.742643 2.830672 5.052183 2.832422 4.894297 6.785228 2.166777 1.091815 2.757603 2.807765 4.180613 2.173426 3.104796 5.124550 6.376524 4.314547 6.668622 5.036578 6.062237 4.717474 3.904051 6.232905 7.168546 7.496218 3.042046 0.000000 3.911160 4.189332 2.685093 5.662055 3.421153 4.770805 6.231577 2.112616 1.092530 4.010169 2.693528 4.558859 2.157967 4.410224 4.986409 6.237283 5.415052 6.866199 4.578600 5.802741 5.809944 5.128127 5.550361 7.626536 7.945533 2.403623 1.747037 0.000000 4.346865 3.235381 4.901971 2.361800 2.081167 3.850666 6.032710 3.419617 3.967229 1.087095 4.122149 2.475659 4.223555 2.131368 5.452103 5.989820 2.942312 5.380522 4.667669 4.912257 4.194722 4.277823 5.899674 5.698306 6.500951 4.162632 3.772029 5.008423 0.000000 4.370031 2.498336 4.122999 3.700203 2.096360 4.395735 6.588475 2.759999 2.640808 1.088214 3.623641 3.241655 2.942247 2.118254 5.545939 6.461460 3.436106 6.234569 4.857859 5.631168 4.296794 3.837199 6.183635 6.599652 7.175017 3.678604 2.207143 3.687604 1.755655 0.000000 5.806598 5.114797 4.933475 6.199909 4.058194 5.499897 7.159673 3.486467 2.163855 4.331281 4.705406 5.197656 1.092798 5.263500 7.089585 8.190341 6.544833 8.509971 5.017100 6.785261 7.151928 6.365654 6.173072 9.251366 9.749996 3.731194 2.510586 2.480574 5.029837 3.553201 0.000000 5.015204 5.540382 4.774858 5.295034 3.356028 4.097253 5.525424 2.782819 2.175179 4.193604 4.193596 4.175214 1.093944 5.294771 6.398947 7.278254 6.414822 7.618871 3.370739 5.318312 7.248953 6.754420 4.451194 8.585849 9.239618 2.549267 3.083533 2.520961 4.802522 3.797217 1.769327 0.000000 5.155030 4.556673 4.888116 4.668782 2.783915 4.279276 6.184294 2.857089 2.185023 3.032613 4.303547 3.793601 1.092987 4.287624 6.549653 7.443677 5.543074 7.485155 4.004373 5.642557 6.430015 5.894821 5.313728 8.222290 8.895827 3.194777 2.541005 3.078978 3.504716 2.381368 1.764773 1.768381 0.000000 2.073524 4.033994 2.692834 4.829950 4.374845 5.061140 6.080203 4.066370 5.112664 4.650997 2.652408 4.552425 6.501331 3.720627 1.090277 2.187110 3.089884 2.803188 6.049423 5.138392 3.027387 3.642796 6.579224 2.986650 2.864149 4.526759 5.059425 5.221977 5.319757 5.389257 7.272323 6.817324 6.732556 0.000000 2.077417 5.193279 2.677919 5.539572 4.819415 4.996666 5.520310 4.077367 5.108660 5.526443 2.666660 4.963531 6.462823 4.942103 1.091263 2.171161 4.629720 3.509571 5.690619 4.916463 4.691284 5.034650 5.961883 4.213512 4.170106 4.156155 5.354096 4.913718 6.294475 6.157877 7.214557 6.544392 6.923280 1.778644 0.000000 3.330579 6.487847 4.813022 5.638515 5.898525 5.514923 5.602538 5.687691 6.998939 6.534870 4.477568 5.519689 8.223256 5.884361 2.123905 1.094342 5.084195 2.172965 6.510649 4.923123 5.270853 6.135918 6.531066 2.793213 2.845923 5.713449 7.226198 7.037375 6.986690 7.423157 9.115580 8.251475 8.459233 2.572429 2.426305 0.000000 2.565355 6.389941 4.529913 4.638641 4.898479 4.008968 3.863865 4.700473 6.126832 5.852099 3.836068 4.342834 7.150646 5.602439 2.128285 1.094204 5.102879 2.155893 4.901542 3.293639 5.685506 6.413114 4.801227 3.491419 4.079235 4.472878 6.577931 6.212396 6.270023 6.729331 8.113884 7.006453 7.379776 3.061794 2.500516 1.754797 0.000000 3.434530 3.276378 4.428290 2.931838 3.490017 4.592134 6.256421 4.304902 5.342914 3.027015 3.852414 3.410033 6.293230 2.173399 3.717231 3.982174 1.077552 3.106468 5.860539 4.968408 2.256526 3.281647 6.715219 2.842735 3.512483 5.026073 5.081237 6.044767 3.062375 4.008585 7.147474 6.787845 5.975827 3.245817 4.753938 4.728048 4.691949 0.000000 3.848664 6.696970 5.920386 4.170377 5.408261 4.589275 4.705444 5.823965 7.313363 5.994777 5.137189 4.531191 8.231388 5.647739 3.475800 2.154353 4.777940 1.097411 5.829433 3.792305 5.511811 6.600960 5.853730 2.115811 3.207377 5.836582 7.576167 7.694350 6.044523 7.045924 9.258060 8.222456 8.157057 3.848240 4.305527 2.584209 2.374953 3.952599 0.000000 2.623423 5.078727 4.641106 2.720660 3.764955 3.464831 4.366885 4.315396 5.765394 4.260251 3.761659 3.026159 6.677532 3.959922 2.748417 2.161796 3.239674 1.096081 4.802574 3.172797 4.199927 5.168481 5.203418 2.121582 3.267808 4.517159 5.954845 6.267629 4.360311 5.312680 7.689436 6.790473 6.544857 2.994634 3.780883 3.070389 2.553897 2.477008 1.737622 0.000000 4.458480 6.217584 5.328255 3.918309 2.957683 2.164785 3.322832 3.004851 3.610701 4.255527 4.301232 2.878858 3.144691 5.443663 5.862924 6.247815 6.219093 6.385269 1.076669 3.246112 7.354044 7.308468 2.236306 7.571917 8.485026 2.311810 4.538823 4.108204 4.518693 4.426836 4.111386 2.442513 3.137716 6.500817 6.200149 7.286218 5.757730 6.193505 6.713290 5.519067 0.000000 3.396121 6.537101 5.588218 2.772343 3.925199 2.145847 2.137229 4.427455 5.922559 4.991377 4.457209 2.743933 6.430246 5.358758 4.034674 3.338732 5.130737 2.963587 3.248523 1.077457 6.278245 6.995695 3.204598 4.341810 5.494679 4.088822 6.487442 6.388181 4.996050 5.917613 7.515460 6.170192 6.316424 4.755638 4.742672 4.278334 2.809912 4.467929 2.779923 2.385727 4.224862 0.000000 4.565251 3.279312 4.500954 5.584690 5.408972 6.857545 8.399820 5.647394 6.303204 4.749105 4.657974 5.772749 7.572254 3.290025 4.170072 4.836553 2.255209 4.487654 7.993933 7.210057 1.078828 2.179907 8.830930 3.611449 3.180120 6.511383 5.730155 6.716166 5.143556 5.367221 8.189030 8.242965 7.487291 3.139240 4.876824 5.109839 5.839428 2.739155 5.484445 4.450815 8.238772 6.710257 0.000000 5.129551 2.081814 3.854165 6.498878 5.354025 7.391929 9.200847 5.208886 5.162807 4.502170 4.469211 6.287043 6.411470 3.207340 5.167345 6.382175 3.306236 6.436998 8.186395 8.133484 2.244011 1.077792 9.230233 6.007443 5.667840 6.226679 4.276967 5.445037 5.221169 4.550552 6.696430 7.287493 6.472911 4.278098 5.536201 6.797420 7.193100 4.336310 7.520160 6.154922 8.096450 7.978514 2.747869 0.000000 5.499798 8.439982 6.827714 5.443377 5.191150 3.244678 2.160864 5.030257 5.887184 6.631594 5.810085 4.622583 5.656857 7.584991 6.563445 6.486088 8.032995 6.829485 2.193944 3.175250 9.136138 9.316591 1.078349 8.270669 9.228105 4.025318 6.902954 6.037982 6.847444 7.011140 6.525540 4.759272 5.849702 7.489587 6.708868 7.354325 5.613041 7.779533 6.798527 6.245376 2.750478 4.192239 9.840100 10.123573 0.000000 4.641685 5.831733 6.170590 4.420070 5.693583 5.814362 6.682670 6.364093 7.650889 5.635104 5.611797 5.111770 8.653307 4.870323 4.211314 3.544446 3.632589 2.189719 7.189114 5.509249 4.124704 5.441198 7.609087 1.089218 2.082186 6.785940 7.559204 8.189463 5.548601 6.676188 9.590777 8.948185 8.413229 3.891358 5.212141 3.832403 4.331271 2.739225 2.514651 2.455621 7.846443 4.579249 3.844580 6.342028 8.651480 0.000000 5.370521 6.067953 6.243853 6.341461 6.982952 7.499824 8.369605 7.285255 8.373801 6.780167 6.139186 6.770337 9.632948 5.600655 4.416492 4.118086 4.280457 3.521822 8.788855 7.271667 3.919724 5.177269 9.232751 2.106982 1.085213 7.825272 8.108684 8.710251 6.966858 7.675262 10.438106 10.046487 9.566716 3.714269 5.133531 3.887473 5.161525 3.908790 4.095776 4.143251 9.373397 6.429361 3.100674 5.757905 10.237386 2.404558 0.000000 4.222966 5.847592 5.094884 6.144070 6.415617 6.748834 7.401182 6.386974 7.510090 6.535379 5.059102 6.264354 8.854898 5.452316 2.973273 2.749280 4.338473 2.853694 7.906972 6.453041 4.026401 5.071528 8.233326 2.125989 1.085130 6.783726 7.396474 7.659779 6.945479 7.398225 9.658581 9.155430 8.977116 2.437910 3.482755 2.307793 3.803134 4.110256 3.565640 3.661266 8.527563 5.722141 3.454472 5.616982 9.163450 3.071543 1.844441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831485 0.2272764 0.1615631 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28695548544 -1165.28695549 1 1.160425484469e+03 -7.566752394568e+03 2.815845396008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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 4.5927 269.96 0.0439 0.000 92 93 0.70100 -1165.11817652 2 Singlet-A 4.9264 251.67 0.0347 0.000 91 93 0.69454 3 Singlet-A 5.2299 237.07 0.0487 0.000 89 93 0.48346 89 94 0.15194 89 95 -0.11861 90 93 0.33958 92 94 0.25476 4 Singlet-A 5.3430 232.05 0.0363 0.000 90 93 -0.40190 92 94 0.52993 92 95 -0.21624 5 Singlet-A 5.3908 229.99 0.0150 0.000 89 93 -0.39338 89 94 -0.11344 90 93 0.46800 92 94 0.26800 92 95 -0.12963 6 Singlet-A 5.6376 219.92 0.0052 0.000 83 93 -0.14511 84 93 0.16759 85 93 -0.18847 87 93 0.52610 89 93 -0.10262 89 94 0.11665 91 94 0.21787 7 Singlet-A 5.7603 215.24 0.1969 0.000 85 93 0.11178 89 94 -0.11245 89 95 0.13210 91 94 0.28398 92 94 0.21729 92 95 0.52906 8 Singlet-A 5.7781 214.58 0.1005 0.000 87 93 -0.24702 91 94 0.57376 91 95 -0.11025 92 94 -0.10322 92 95 -0.20970 9 Singlet-A 5.8395 212.32 0.0054 0.000 92 96 0.55961 92 97 -0.37624 92 100 0.12374 10 Singlet-A 5.9050 209.97 0.0119 0.000 85 93 -0.10400 86 93 -0.28493 87 93 -0.18078 88 93 0.14707 89 93 -0.18227 89 94 0.30329 90 94 0.22910 92 95 0.18035 92 96 0.22434 92 97 0.14787 92 100 -0.10601 PT74953.200S Fri Jan 14 16:24:58 2022 GINC-DEPAZ11 PAULAPLA 14-Jan-2022 0 Electronicspectrum pefurazoate CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2869555 RMSD=8.413e-10 PG=C01 [X(C18H23N3O4)] 0 0.5133795494 -0.8497929823 0.8461776661 0 -3.3761742428 0.056006705 0.2269867077 0 -1.1339765268 -0.6641244282 2.3697983249 0 0.5615794698 1.0313216522 -2.2004595373 0 -0.3512721882 1.6010892302 -0.1758525549 0 1.9975697824 1.573881056 -0.5113473146 0 4.1601859999 1.1695570102 -0.2126634788 0 -0.2455770938 1.3419186656 1.2821344558 0 -1.2083119682 2.1773921214 2.1246307278 0 -1.709179151 1.5430573071 -0.7705112319 0 -0.3737045558 -0.1665032572 1.5628278802 0 0.6815255069 1.3674618152 -1.028698858 0 -0.9972818604 3.6807636235 1.9490063966 0 -2.3487073886 0.1978898542 -0.6831952249 0 0.5360907366 -2.3048724903 0.9834504078 0 1.6293691207 -2.8181915734 0.0650128115 0 -2.1034323525 -0.9996623083 -1.2806225557 0 1.3475214429 -2.6199945513 -1.4283032885 0 2.4793500766 2.5948008537 0.302603837 0 3.0605317442 0.751277932 -0.7921960331 0 -3.0181666195 -1.9445764532 -0.710350057 0 -3.7651077817 -1.2577653574 0.1929753677 0 3.8054254584 2.3288412924 0.4665361154 0 0.3012167573 -3.5063137876 -2.0498321619 0 -0.3562740763 -4.5150336776 -1.4775823204 0 0.7670781667 1.5906809463 1.5937169707 0 -2.2424992206 1.8998092382 1.9114048618 0 -1.0256680986 1.8982331771 3.1649834144 0 -1.6173278922 1.8538611179 -1.8081719681 0 -2.3349117472 2.2737719384 -0.2618624191 0 -1.6559257051 4.2351712801 2.6220802911 0 0.0348511552 3.9615062435 2.1783491405 0 -1.2154691035 4.0059899294 0.9285931129 0 -0.4529791416 -2.6799761084 0.7193614249 0 0.7436853435 -2.542649189 2.0280662219 0 1.7821923037 -3.8784004922 0.2890358915 0 2.5603529597 -2.3060145941 0.3262139787 0 -1.3449179771 -1.1888532362 -2.0222303311 0 2.2808838216 -2.7621949635 -1.9877004834 0 1.0670792865 -1.5766160726 -1.6129873036 0 1.8497278295 3.3988737218 0.6435725046 0 2.9511564551 -0.12787111 -1.4054237703 0 -3.0978888347 -2.9952353774 -0.941931351 0 -4.5710294174 -1.5287569715 0.8553121801 0 4.5287995418 2.9043125907 1.0218730367 0 0.0787327566 -3.27133198 -3.0898703037 0 -1.0892710807 -5.0892532249 -2.0349642367 0 -0.1991012448 -4.8070990791 -0.4443823785 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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/CONF58/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 CONF58 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 2425.2469271786 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 -0.0655302467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.041349 0.000000 2.251594 3.183973 0.000000 3.580910 4.727540 5.161076 0.000000 2.792668 3.420467 3.496306 2.292808 0.000000 3.149586 5.632602 4.807936 2.282441 2.372837 0.000000 4.300944 7.630859 6.169251 4.113443 4.532199 2.220270 0.000000 2.360016 3.545073 2.448770 3.588375 1.484610 2.881335 4.655629 0.000000 3.709786 3.577842 2.853042 4.811694 2.521679 4.194077 5.941334 1.527964 0.000000 3.644061 2.446466 3.881244 2.731844 1.483542 3.715926 5.907634 2.529020 3.005844 0.000000 1.329432 3.293753 1.215254 4.058556 2.479495 3.599178 5.049118 1.539657 2.550694 3.185995 0.000000 2.908548 4.445401 4.355821 1.224908 1.359632 1.429068 3.578569 2.490004 3.764434 2.411009 3.191014 0.000000 4.901456 4.665120 4.367357 5.164074 3.042598 4.411511 6.130126 2.545579 1.528235 3.531623 3.916560 4.127528 0.000000 3.410009 1.379946 3.396971 3.386218 2.493213 4.562128 6.597820 3.097496 3.619781 1.492011 3.012978 3.266433 4.570038 0.000000 1.461717 4.631609 2.720871 4.611738 4.169884 4.406254 5.161048 3.741564 4.943271 4.787920 2.395001 4.189980 6.253908 4.166964 0.000000 2.393793 5.774315 4.193819 4.592526 4.848814 4.445004 4.731202 4.722640 6.103304 5.555582 3.645162 4.428804 7.258453 5.047936 1.517327 0.000000 3.375418 2.237676 3.791834 3.474663 3.324829 4.902359 6.714087 3.937303 4.742432 2.623180 3.430936 3.663705 5.793139 1.360592 3.714389 4.364813 0.000000 3.000445 5.675762 4.940530 3.813927 4.719331 4.341885 4.873352 5.057785 6.493885 5.206449 4.234277 4.062394 7.523555 4.707204 2.564035 1.532551 3.815281 0.000000 4.003216 6.382661 5.286777 3.519608 3.037895 1.391728 2.263190 3.155063 4.134352 4.449890 4.165680 2.551647 3.997115 5.479701 5.314754 5.484469 6.035616 5.609917 0.000000 3.425738 6.553878 5.440172 2.882081 3.569659 1.373113 1.311509 3.947412 5.363274 4.835031 4.264087 2.468863 5.706306 5.438565 4.343475 3.940069 5.474566 3.834647 2.221472 0.000000 4.011627 2.238102 3.831063 4.887840 4.468754 6.129988 7.840553 4.739019 5.320086 3.725675 3.914341 4.975808 6.542217 2.244788 3.953672 4.792075 1.433462 4.475587 7.201022 6.650181 0.000000 4.347248 1.370556 3.466096 5.448731 4.468037 6.459315 8.298597 4.509071 4.697745 3.605518 3.816931 5.306303 5.927358 2.211967 4.496843 5.617089 2.235905 5.533822 7.338088 7.183048 1.358539 0.000000 4.591885 7.536480 6.080949 4.395334 4.268539 2.189649 1.389643 4.248510 5.282971 5.706015 4.989361 3.594263 5.204941 6.613334 5.694476 5.602534 7.003292 5.841463 1.362382 2.151274 8.136865 8.381620 0.000000 3.935605 5.603324 5.447105 4.547594 5.479335 5.572515 6.334872 5.908159 7.211749 5.583413 4.966001 4.994100 8.326517 4.755094 3.270998 2.590380 3.557713 1.505528 6.892156 5.227098 3.905322 5.159569 7.256764 0.000000 4.426076 5.737575 5.498787 5.668074 6.253118 6.599172 7.369736 6.475506 7.647906 6.247461 5.306045 5.990182 8.906374 5.178078 3.426049 3.033422 3.930546 2.548827 7.858726 6.314931 3.779096 5.002070 8.242449 1.333147 0.000000 2.564974 4.624902 3.049665 3.840688 2.093369 2.438378 3.866980 1.088318 2.127972 3.423988 2.095241 2.633289 2.758196 4.102721 3.949825 4.745381 4.817835 5.215296 2.367933 3.414251 5.668761 5.533212 3.323698 6.282661 6.926366 0.000000 4.036073 2.742643 2.830672 5.052183 2.832422 4.894297 6.785228 2.166777 1.091815 2.757603 2.807765 4.180613 2.173426 3.104796 5.124550 6.376524 4.314547 6.668622 5.036578 6.062237 4.717474 3.904051 6.232905 7.168546 7.496218 3.042046 0.000000 3.911160 4.189332 2.685093 5.662055 3.421153 4.770805 6.231577 2.112616 1.092530 4.010169 2.693528 4.558859 2.157967 4.410224 4.986409 6.237283 5.415052 6.866199 4.578600 5.802741 5.809944 5.128127 5.550361 7.626536 7.945533 2.403623 1.747037 0.000000 4.346865 3.235381 4.901971 2.361800 2.081167 3.850666 6.032710 3.419617 3.967229 1.087095 4.122149 2.475659 4.223555 2.131368 5.452103 5.989820 2.942312 5.380522 4.667669 4.912257 4.194722 4.277823 5.899674 5.698306 6.500951 4.162632 3.772029 5.008423 0.000000 4.370031 2.498336 4.122999 3.700203 2.096360 4.395735 6.588475 2.759999 2.640808 1.088214 3.623641 3.241655 2.942247 2.118254 5.545939 6.461460 3.436106 6.234569 4.857859 5.631168 4.296794 3.837199 6.183635 6.599652 7.175017 3.678604 2.207143 3.687604 1.755655 0.000000 5.806598 5.114797 4.933475 6.199909 4.058194 5.499897 7.159673 3.486467 2.163855 4.331281 4.705406 5.197656 1.092798 5.263500 7.089585 8.190341 6.544833 8.509971 5.017100 6.785261 7.151928 6.365654 6.173072 9.251366 9.749996 3.731194 2.510586 2.480574 5.029837 3.553201 0.000000 5.015204 5.540382 4.774858 5.295034 3.356028 4.097253 5.525424 2.782819 2.175179 4.193604 4.193596 4.175214 1.093944 5.294771 6.398947 7.278254 6.414822 7.618871 3.370739 5.318312 7.248953 6.754420 4.451194 8.585849 9.239618 2.549267 3.083533 2.520961 4.802522 3.797217 1.769327 0.000000 5.155030 4.556673 4.888116 4.668782 2.783915 4.279276 6.184294 2.857089 2.185023 3.032613 4.303547 3.793601 1.092987 4.287624 6.549653 7.443677 5.543074 7.485155 4.004373 5.642557 6.430015 5.894821 5.313728 8.222290 8.895827 3.194777 2.541005 3.078978 3.504716 2.381368 1.764773 1.768381 0.000000 2.073524 4.033994 2.692834 4.829950 4.374845 5.061140 6.080203 4.066370 5.112664 4.650997 2.652408 4.552425 6.501331 3.720627 1.090277 2.187110 3.089884 2.803188 6.049423 5.138392 3.027387 3.642796 6.579224 2.986650 2.864149 4.526759 5.059425 5.221977 5.319757 5.389257 7.272323 6.817324 6.732556 0.000000 2.077417 5.193279 2.677919 5.539572 4.819415 4.996666 5.520310 4.077367 5.108660 5.526443 2.666660 4.963531 6.462823 4.942103 1.091263 2.171161 4.629720 3.509571 5.690619 4.916463 4.691284 5.034650 5.961883 4.213512 4.170106 4.156155 5.354096 4.913718 6.294475 6.157877 7.214557 6.544392 6.923280 1.778644 0.000000 3.330579 6.487847 4.813022 5.638515 5.898525 5.514923 5.602538 5.687691 6.998939 6.534870 4.477568 5.519689 8.223256 5.884361 2.123905 1.094342 5.084195 2.172965 6.510649 4.923123 5.270853 6.135918 6.531066 2.793213 2.845923 5.713449 7.226198 7.037375 6.986690 7.423157 9.115580 8.251475 8.459233 2.572429 2.426305 0.000000 2.565355 6.389941 4.529913 4.638641 4.898479 4.008968 3.863865 4.700473 6.126832 5.852099 3.836068 4.342834 7.150646 5.602439 2.128285 1.094204 5.102879 2.155893 4.901542 3.293639 5.685506 6.413114 4.801227 3.491419 4.079235 4.472878 6.577931 6.212396 6.270023 6.729331 8.113884 7.006453 7.379776 3.061794 2.500516 1.754797 0.000000 3.434530 3.276378 4.428290 2.931838 3.490017 4.592134 6.256421 4.304902 5.342914 3.027015 3.852414 3.410033 6.293230 2.173399 3.717231 3.982174 1.077552 3.106468 5.860539 4.968408 2.256526 3.281647 6.715219 2.842735 3.512483 5.026073 5.081237 6.044767 3.062375 4.008585 7.147474 6.787845 5.975827 3.245817 4.753938 4.728048 4.691949 0.000000 3.848664 6.696970 5.920386 4.170377 5.408261 4.589275 4.705444 5.823965 7.313363 5.994777 5.137189 4.531191 8.231388 5.647739 3.475800 2.154353 4.777940 1.097411 5.829433 3.792305 5.511811 6.600960 5.853730 2.115811 3.207377 5.836582 7.576167 7.694350 6.044523 7.045924 9.258060 8.222456 8.157057 3.848240 4.305527 2.584209 2.374953 3.952599 0.000000 2.623423 5.078727 4.641106 2.720660 3.764955 3.464831 4.366885 4.315396 5.765394 4.260251 3.761659 3.026159 6.677532 3.959922 2.748417 2.161796 3.239674 1.096081 4.802574 3.172797 4.199927 5.168481 5.203418 2.121582 3.267808 4.517159 5.954845 6.267629 4.360311 5.312680 7.689436 6.790473 6.544857 2.994634 3.780883 3.070389 2.553897 2.477008 1.737622 0.000000 4.458480 6.217584 5.328255 3.918309 2.957683 2.164785 3.322832 3.004851 3.610701 4.255527 4.301232 2.878858 3.144691 5.443663 5.862924 6.247815 6.219093 6.385269 1.076669 3.246112 7.354044 7.308468 2.236306 7.571917 8.485026 2.311810 4.538823 4.108204 4.518693 4.426836 4.111386 2.442513 3.137716 6.500817 6.200149 7.286218 5.757730 6.193505 6.713290 5.519067 0.000000 3.396121 6.537101 5.588218 2.772343 3.925199 2.145847 2.137229 4.427455 5.922559 4.991377 4.457209 2.743933 6.430246 5.358758 4.034674 3.338732 5.130737 2.963587 3.248523 1.077457 6.278245 6.995695 3.204598 4.341810 5.494679 4.088822 6.487442 6.388181 4.996050 5.917613 7.515460 6.170192 6.316424 4.755638 4.742672 4.278334 2.809912 4.467929 2.779923 2.385727 4.224862 0.000000 4.565251 3.279312 4.500954 5.584690 5.408972 6.857545 8.399820 5.647394 6.303204 4.749105 4.657974 5.772749 7.572254 3.290025 4.170072 4.836553 2.255209 4.487654 7.993933 7.210057 1.078828 2.179907 8.830930 3.611449 3.180120 6.511383 5.730155 6.716166 5.143556 5.367221 8.189030 8.242965 7.487291 3.139240 4.876824 5.109839 5.839428 2.739155 5.484445 4.450815 8.238772 6.710257 0.000000 5.129551 2.081814 3.854165 6.498878 5.354025 7.391929 9.200847 5.208886 5.162807 4.502170 4.469211 6.287043 6.411470 3.207340 5.167345 6.382175 3.306236 6.436998 8.186395 8.133484 2.244011 1.077792 9.230233 6.007443 5.667840 6.226679 4.276967 5.445037 5.221169 4.550552 6.696430 7.287493 6.472911 4.278098 5.536201 6.797420 7.193100 4.336310 7.520160 6.154922 8.096450 7.978514 2.747869 0.000000 5.499798 8.439982 6.827714 5.443377 5.191150 3.244678 2.160864 5.030257 5.887184 6.631594 5.810085 4.622583 5.656857 7.584991 6.563445 6.486088 8.032995 6.829485 2.193944 3.175250 9.136138 9.316591 1.078349 8.270669 9.228105 4.025318 6.902954 6.037982 6.847444 7.011140 6.525540 4.759272 5.849702 7.489587 6.708868 7.354325 5.613041 7.779533 6.798527 6.245376 2.750478 4.192239 9.840100 10.123573 0.000000 4.641685 5.831733 6.170590 4.420070 5.693583 5.814362 6.682670 6.364093 7.650889 5.635104 5.611797 5.111770 8.653307 4.870323 4.211314 3.544446 3.632589 2.189719 7.189114 5.509249 4.124704 5.441198 7.609087 1.089218 2.082186 6.785940 7.559204 8.189463 5.548601 6.676188 9.590777 8.948185 8.413229 3.891358 5.212141 3.832403 4.331271 2.739225 2.514651 2.455621 7.846443 4.579249 3.844580 6.342028 8.651480 0.000000 5.370521 6.067953 6.243853 6.341461 6.982952 7.499824 8.369605 7.285255 8.373801 6.780167 6.139186 6.770337 9.632948 5.600655 4.416492 4.118086 4.280457 3.521822 8.788855 7.271667 3.919724 5.177269 9.232751 2.106982 1.085213 7.825272 8.108684 8.710251 6.966858 7.675262 10.438106 10.046487 9.566716 3.714269 5.133531 3.887473 5.161525 3.908790 4.095776 4.143251 9.373397 6.429361 3.100674 5.757905 10.237386 2.404558 0.000000 4.222966 5.847592 5.094884 6.144070 6.415617 6.748834 7.401182 6.386974 7.510090 6.535379 5.059102 6.264354 8.854898 5.452316 2.973273 2.749280 4.338473 2.853694 7.906972 6.453041 4.026401 5.071528 8.233326 2.125989 1.085130 6.783726 7.396474 7.659779 6.945479 7.398225 9.658581 9.155430 8.977116 2.437910 3.482755 2.307793 3.803134 4.110256 3.565640 3.661266 8.527563 5.722141 3.454472 5.616982 9.163450 3.071543 1.844441 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2831485 0.2272764 0.1615631 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= 1.11D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.65D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29327266810 -1165.36549165161 -0.072218983502 -1165.36552273579 -0.000031084185 -1165.36580272455 -0.000279988758 -1165.36584141203 -0.000038687482 -1165.36584663759 -0.000005225562 -1165.36584694369 -0.000000306098 -1165.36584697904 -0.000000035347 -1165.36584698052 -0.000000001487 -1165.36584698099 -0.000000000462 -1165.36584698103 -0.000000000040 -1165.36584698100 0.000000000025 -1165.36584698 12 1.160085933309e+03 -7.566857534543e+03 2.816211195647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5658707056 LenY= 5656931500 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. PT65840.800S Fri Jan 14 16:59:21 2022 GINC-DEPAZ11 PAULAPLA 14-Jan-2022 0 Single Point pefurazoate CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.365847 RMSD=1.496e-09 Dipole=-1.0520363,0.4751426,0.7958929 Quadrupole=-12.4512805,17.7266098,-5.2753294,-2.5642976,6.5284015,7.4461828 PG=C01 [X(C18H23N3O4)] 0 0.5133795494 -0.8497929823 0.8461776661 0 -3.3761742428 0.056006705 0.2269867077 0 -1.1339765268 -0.6641244282 2.3697983249 0 0.5615794698 1.0313216522 -2.2004595373 0 -0.3512721882 1.6010892302 -0.1758525549 0 1.9975697824 1.573881056 -0.5113473146 0 4.1601859999 1.1695570102 -0.2126634788 0 -0.2455770938 1.3419186656 1.2821344558 0 -1.2083119682 2.1773921214 2.1246307278 0 -1.709179151 1.5430573071 -0.7705112319 0 -0.3737045558 -0.1665032572 1.5628278802 0 0.6815255069 1.3674618152 -1.028698858 0 -0.9972818604 3.6807636235 1.9490063966 0 -2.3487073886 0.1978898542 -0.6831952249 0 0.5360907366 -2.3048724903 0.9834504078 0 1.6293691207 -2.8181915734 0.0650128115 0 -2.1034323525 -0.9996623083 -1.2806225557 0 1.3475214429 -2.6199945513 -1.4283032885 0 2.4793500766 2.5948008537 0.302603837 0 3.0605317442 0.751277932 -0.7921960331 0 -3.0181666195 -1.9445764532 -0.710350057 0 -3.7651077817 -1.2577653574 0.1929753677 0 3.8054254584 2.3288412924 0.4665361154 0 0.3012167573 -3.5063137876 -2.0498321619 0 -0.3562740763 -4.5150336776 -1.4775823204 0 0.7670781667 1.5906809463 1.5937169707 0 -2.2424992206 1.8998092382 1.9114048618 0 -1.0256680986 1.8982331771 3.1649834144 0 -1.6173278922 1.8538611179 -1.8081719681 0 -2.3349117472 2.2737719384 -0.2618624191 0 -1.6559257051 4.2351712801 2.6220802911 0 0.0348511552 3.9615062435 2.1783491405 0 -1.2154691035 4.0059899294 0.9285931129 0 -0.4529791416 -2.6799761084 0.7193614249 0 0.7436853435 -2.542649189 2.0280662219 0 1.7821923037 -3.8784004922 0.2890358915 0 2.5603529597 -2.3060145941 0.3262139787 0 -1.3449179771 -1.1888532362 -2.0222303311 0 2.2808838216 -2.7621949635 -1.9877004834 0 1.0670792865 -1.5766160726 -1.6129873036 0 1.8497278295 3.3988737218 0.6435725046 0 2.9511564551 -0.12787111 -1.4054237703 0 -3.0978888347 -2.9952353774 -0.941931351 0 -4.5710294174 -1.5287569715 0.8553121801 0 4.5287995418 2.9043125907 1.0218730367 0 0.0787327566 -3.27133198 -3.0898703037 0 -1.0892710807 -5.0892532249 -2.0349642367 0 -0.1991012448 -4.8070990791 -0.4443823785