Gaussian 16 GINC-FRESNEDILLAS PAULAPLA Optimization pefurazoate CONF35 gas EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045722/Gau-13531.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045722/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF35/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF35 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3271 1.431 1.3516 1.3418 1.1976 1.2045 1.4652 1.4624 1.3675 1.4115 1.3793 1.366 1.2948 1.3689 1.5229 1.5324 1.0924 1.5212 1.0904 1.0908 1.4901 1.088 1.0905 1.0916 1.0908 1.0894 1.3566 1.5124 1.0928 1.0917 1.5323 1.0936 1.0942 1.4249 1.077 1.495 1.0912 1.0942 1.3585 1.076 1.0783 1.3535 1.0772 1.0769 1.0782 1.3262 1.0875 1.0815 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.916 107.7636 116.6501 121.4584 114.9726 129.692 123.6931 106.4632 105.6214 113.1702 110.8845 107.8233 111.9416 107.1669 105.3904 112.8952 111.115 107.127 110.9478 109.3886 104.9753 115.11 107.5771 108.1559 109.8623 109.2809 106.4951 125.0128 109.9374 124.9822 124.7887 119.4737 115.6698 111.4147 112.5486 110.5681 107.5327 107.0833 107.4418 117.1297 109.6998 133.1645 108.0626 108.8325 109.7112 111.1896 111.0186 108.0004 114.0657 109.9428 107.045 109.6542 109.6736 106.1319 106.2414 125.7656 127.9929 112.8101 110.4616 108.164 109.6687 109.3958 106.1039 105.1954 122.6577 132.0409 111.9498 121.7005 126.345 105.9249 127.5622 126.5118 110.3675 116.6545 132.9779 110.7514 121.5741 127.6695 124.7346 116.3537 118.9062 121.795 121.4836 116.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.1619 -179.708 -168.1817 70.9594 -47.0112 -178.6773 0.5479 -0.5193 179.5482 -53.0628 73.6872 -171.4118 157.5312 -75.7189 39.1822 -63.3655 173.8109 59.1449 88.0197 -34.8039 -149.4699 141.3058 -41.717 -8.5755 168.4017 141.7806 -35.3681 -33.1155 149.7358 -176.3611 0.3073 -0.7877 175.8807 177.3005 -3.4464 1.3938 -179.353 -1.3691 179.4198 0.838 -178.4039 -57.546 67.842 -178.0252 176.2649 -58.3472 55.7857 61.1834 -173.4286 -59.2957 54.6654 -128.2034 -177.9095 -0.7783 -61.7464 115.3848 -60.562 60.3163 -179.5217 173.9597 -65.162 55.0 58.6159 179.4941 -60.3439 106.7277 -72.2722 -131.678 49.3221 -15.1776 165.8225 -0.3647 179.7483 178.6899 -1.1971 61.7505 -61.8849 -176.7444 -178.8704 57.4942 -57.3654 -58.6048 177.7598 62.9003 56.3416 -66.7957 177.4824 -179.8673 56.9953 -58.7265 -63.6983 173.1644 57.4425 0.0474 179.6706 179.931 -0.4458 -117.7849 61.3524 5.7924 -175.0703 121.7772 -59.0855 -0.0064 179.1776 -176.2289 2.9551 0.2899 -179.7926 -179.3384 0.5791 179.6095 -0.9951 0.4925 179.888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2417.5217345569 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= 1.58D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00195 0.00388 0.00488 0.00554 0.00624 0.00678 0.00833 0.00923 0.01245 0.01601 0.01758 0.01858 0.01928 0.02071 0.02221 0.02288 0.02343 0.02453 0.02497 0.02602 0.02645 0.02658 0.02757 0.03070 0.03074 0.03216 0.03630 0.03695 0.03942 0.04103 0.04195 0.04853 0.04894 0.04917 0.05147 0.05316 0.05393 0.05474 0.05524 0.05600 0.05639 0.05791 0.05995 0.06893 0.08118 0.08484 0.08537 0.09494 0.10297 0.11387 0.12242 0.12408 0.12897 0.13603 0.13768 0.15151 0.15882 0.15968 0.15994 0.15998 0.16000 0.16000 0.16008 0.16011 0.16051 0.16123 0.16204 0.19401 0.20310 0.20773 0.21703 0.21999 0.22215 0.22340 0.22473 0.22737 0.23089 0.23433 0.24036 0.24274 0.24590 0.24945 0.25197 0.25906 0.28103 0.29399 0.29656 0.30210 0.30948 0.31166 0.32559 0.33043 0.33648 0.34296 0.34332 0.34377 0.34407 0.34559 0.34590 0.34632 0.34694 0.34754 0.34809 0.34841 0.34932 0.35065 0.35120 0.35304 0.35593 0.35847 0.36197 0.36251 0.36273 0.36335 0.36365 0.36381 0.37218 0.37482 0.38542 0.40286 0.44064 0.44827 0.45763 0.46844 0.47841 0.48650 0.51111 0.52769 0.53463 0.55241 0.57190 0.59946 0.61389 0.66756 0.70682 1.03779 1.06866 -6.81024721e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53348 2.74637 2.59157 2.57114 2.27627 2.29363 2.80176 2.79867 2.60158 2.69452 2.63186 2.60482 2.46785 2.61526 2.89086 2.91336 2.06003 2.89033 2.06376 2.06397 2.81946 2.05566 2.05881 2.06830 2.06588 2.06416 2.57287 2.86668 2.06359 2.06260 2.91404 2.06858 2.07166 2.70827 2.03703 2.83949 2.06445 2.07201 2.57991 2.03254 2.03657 2.57034 2.03812 2.03453 2.03870 2.51557 2.05983 2.04913 2.05262 2.04202 1.87172 2.04227 2.12099 1.99600 2.26799 2.15587 1.85663 1.84271 1.97455 1.94317 1.87177 1.94671 1.89206 1.82717 1.97140 1.91720 1.86395 1.94359 1.92472 1.83651 2.00453 1.86060 1.88859 1.91817 1.90249 1.88583 2.17913 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-0.00002 0.00008 0.00009 0.00008 -0.00001 -0.00001 0.00001 -0.00009 -0.00008 -0.00007 -0.00013 -0.00008 -0.00005 -0.00001 -0.00003 -0.00008 -0.00013 -0.00018 -0.00005 -0.00005 0.00004 0.00003 0.00000 0.00006 -0.00007 -0.00001 0.00008 0.00001 -0.00005 -0.00001 -0.00013 -0.00009 -0.00010 -0.00015 -0.00011 -0.00011 -0.00012 -0.00009 -0.00009 -0.00009 -0.00005 -0.00008 -0.00004 -0.00009 -0.00005 0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00011 0.00002 0.00009 0.00001 0.00009 0.00008 -0.00002 0.00001 -0.00009 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00006 0.00006 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 -0.00011 -0.00006 -0.00001 0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00011 0.00004 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 2.53348 2.74638 2.59159 2.57112 2.27627 2.29363 2.80178 2.79867 2.60158 2.69452 2.63185 2.60483 2.46784 2.61526 2.89087 2.91336 2.06003 2.89033 2.06376 2.06397 2.81946 2.05566 2.05880 2.06830 2.06588 2.06415 2.57287 2.86667 2.06359 2.06260 2.91402 2.06858 2.07166 2.70826 2.03703 2.83949 2.06446 2.07201 2.57991 2.03254 2.03657 2.57034 2.03812 2.03453 2.03869 2.51557 2.05984 2.04913 2.05262 2.04203 1.87171 2.04228 2.12098 1.99595 2.26798 2.15589 1.85663 1.84270 1.97456 1.94319 1.87177 1.94670 1.89205 1.82716 1.97142 1.91721 1.86394 1.94361 1.92470 1.83651 2.00455 1.86058 1.88860 1.91817 1.90249 1.88582 2.17914 1.91951 2.18340 2.17608 2.08564 2.02064 1.94031 1.95182 1.93136 1.87842 1.87607 1.88284 2.03564 1.91546 2.33146 1.87118 1.88127 1.89353 1.95835 1.95756 1.89926 1.98090 1.90236 1.87834 1.91444 1.91871 1.86526 1.85826 2.18181 2.24298 1.97110 1.91256 1.88978 1.91572 1.90834 1.86305 1.83865 2.12726 2.31564 1.95345 2.11158 2.21810 1.85424 2.22543 2.20351 1.92509 2.02557 2.33251 1.93304 2.11904 2.23098 2.18032 2.02468 2.07807 2.12558 2.11660 2.04094 0.08094 -3.10995 -3.02840 1.14311 -0.91079 -3.10396 0.00466 -0.00467 3.13258 -0.91391 1.29474 -2.99926 2.77131 -1.30323 0.68596 -1.09263 3.06163 1.03695 1.54374 -0.58518 -2.60986 2.46887 -0.71684 -0.14237 2.95511 2.48670 -0.61321 -0.56508 2.61819 -3.07721 0.01023 -0.01363 3.07382 3.09351 -0.05849 0.02365 -3.12835 -0.02298 3.12979 0.01381 -3.11225 -1.02617 1.15530 3.13824 3.05023 -1.05149 0.93145 1.04749 -3.05423 -1.07129 0.90999 -2.28105 3.13384 -0.05719 -1.10687 1.98528 -1.07207 1.02806 3.12766 3.04406 -1.13900 0.96060 1.01199 3.11212 -1.07147 1.82547 -1.27328 -2.36032 0.82412 -0.29658 2.88786 -0.00289 -3.12824 3.09801 -0.02734 1.11043 -1.02868 -3.04553 -3.11053 1.03354 -0.98330 -0.96635 -3.10547 1.16087 1.09822 -1.04326 -3.06913 -3.05254 1.08916 -0.93670 -1.00636 3.13534 1.10947 0.00003 3.13727 3.12462 -0.02132 -2.05338 1.07174 0.08634 -3.07172 2.12452 -1.03354 0.00031 3.12513 -3.07873 0.04609 0.00288 -3.13332 -3.13443 0.01255 3.13613 -0.01751 0.01147 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000969 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.851100e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3407 1.4533 1.3714 1.3606 1.2045 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0945 1.0932 1.0923 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.0779 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.7455 105.3472 121.8832 132.676 111.9239 120.985 127.0879 106.2402 127.5079 126.2514 110.2991 116.0566 133.6436 110.7545 121.4129 127.8257 124.9225 116.0061 119.0649 121.7869 121.2721 116.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4.6439 -178.1829 -173.5329 65.4762 -52.2033 -177.8458 0.2684 -0.2642 179.4837 -52.3619 74.184 -171.8437 158.7798 -74.6743 39.298 -62.6026 175.4186 59.4126 88.4551 -33.5236 -149.5297 141.4635 -41.067 -8.154 169.3154 142.4796 -35.1297 -32.3694 150.0214 -176.3085 0.5894 -0.7829 176.115 177.2452 -3.3545 1.3592 -179.2405 -1.3213 179.3232 0.7944 -178.3186 -58.7878 66.1988 179.8134 174.7737 -60.2396 53.3749 60.0239 -174.9894 -61.3749 52.1439 -130.6914 179.5604 -3.2749 -63.4134 113.7513 -61.4271 58.9017 179.1997 174.411 -65.2602 55.0377 57.9815 178.3103 -61.3918 104.5896 -72.9599 -135.2372 47.2133 -16.9934 165.4572 -0.1703 -179.2339 177.5024 -1.5612 63.6191 -58.9431 -174.5002 -178.2227 59.2152 -56.3419 -55.3716 -177.9338 66.5091 62.9196 -59.7781 -175.8517 -174.901 62.4013 -53.6724 -57.6644 179.6379 63.5643 0.008 179.7557 179.0278 -1.2246 -117.6472 61.4084 4.9497 -175.9947 121.7289 -59.2154 0.0174 179.059 -176.3992 2.6424 0.1589 -179.5282 -179.5928 0.72 179.686 -1.0044 0.657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0618873984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.947071 0.000000 2.240373 3.124140 0.000000 3.441001 4.591749 5.030598 0.000000 2.782320 3.399167 3.465986 2.280460 0.000000 3.225040 5.591759 4.841189 2.261916 2.352588 0.000000 4.534324 7.653741 6.354461 4.061479 4.521403 2.205602 0.000000 2.344427 3.527963 2.426220 3.524186 1.465244 2.886917 4.715996 0.000000 3.687419 3.603706 2.821237 4.766982 2.494439 4.173840 5.959456 1.522923 0.000000 3.584577 2.425714 3.815467 2.698699 1.462448 3.663522 5.860959 2.491586 2.978246 0.000000 1.327133 3.232180 1.197575 3.948475 2.468986 3.651487 5.228720 1.532361 2.532080 3.134068 0.000000 2.869511 4.383001 4.311318 1.204518 1.367495 1.411504 3.545678 2.471512 3.749316 2.386931 3.164346 0.000000 4.878324 4.679166 4.331184 5.151098 2.999191 4.360292 6.065520 2.536881 1.521161 3.491792 3.896245 4.114901 0.000000 3.348473 1.351577 3.360020 3.273939 2.491751 4.533038 6.616568 3.086252 3.629163 1.490136 2.978462 3.222121 4.560648 0.000000 1.431028 4.495572 2.699873 4.427999 4.130639 4.464401 5.439246 3.696710 4.892929 4.698845 2.363770 4.119618 6.201221 4.071897 0.000000 2.382716 5.775074 4.154554 4.577432 4.902854 4.542565 4.984974 4.691233 6.056196 5.613746 3.619466 4.464993 7.212898 5.120178 1.512410 0.000000 3.378547 2.214340 3.843735 3.310442 3.341998 4.897881 6.784048 3.964081 4.782403 2.612800 3.469758 3.614359 5.797355 1.356607 3.695023 4.536711 0.000000 2.944114 6.800721 4.733662 5.079822 5.293075 4.360032 4.178279 4.916454 6.279867 6.309425 4.097863 4.753328 7.282806 6.117505 2.554455 1.532268 5.758801 0.000000 4.077507 6.316333 5.309637 3.506883 2.972202 1.379262 2.244372 3.140883 4.080698 4.351671 4.207712 2.526151 3.903513 5.417850 5.381150 5.549253 6.007335 5.103664 0.000000 3.635062 6.582670 5.596813 2.832514 3.585713 1.365985 1.294806 4.009775 5.391033 4.818376 4.425119 2.448970 5.666719 5.472783 4.570488 4.192051 5.549958 3.759664 2.199126 0.000000 4.016092 2.212823 3.911534 4.710706 4.481524 6.137182 7.954592 4.775749 5.378702 3.704593 3.962228 4.922252 6.564054 2.225325 3.939220 4.942987 1.424921 6.301774 7.191792 6.755039 0.000000 4.289370 1.341790 3.476116 5.277299 4.450584 6.435619 8.373211 4.510719 4.734391 3.568719 3.801235 5.235901 5.938299 2.175716 4.406160 5.664196 2.218279 6.885646 7.294839 7.251189 1.353517 0.000000 4.757531 7.515392 6.200039 4.363417 4.225560 2.174856 1.368939 4.278718 5.267379 5.624823 5.112910 3.562734 5.119171 6.588130 5.880958 5.746642 7.022718 4.977531 1.358459 2.122526 8.192888 8.401260 0.000000 3.541485 7.297360 4.722106 6.277822 6.040019 5.311399 5.069144 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5.481398 6.265420 4.551607 5.862963 5.905314 5.195767 5.575262 6.191623 5.571701 2.399804 1.730219 0.000000 4.311117 3.203449 4.849194 2.390329 2.069664 3.794106 5.952888 3.389011 3.932214 1.087998 4.087881 2.471856 4.164971 2.122717 5.388643 6.104492 2.911755 6.807293 4.557180 4.872426 4.150131 4.223795 5.789519 7.740939 7.895540 4.137427 3.768802 4.978544 0.000000 4.312234 2.490034 4.041890 3.697310 2.078866 4.351274 6.538861 2.728682 2.611152 1.090450 3.565978 3.238133 2.907823 2.117234 5.452820 6.497722 3.425220 7.130154 4.761171 5.614741 4.274655 3.801912 6.099717 7.763801 7.690977 3.656306 2.201565 3.656773 1.745435 0.000000 5.041195 5.569133 4.764074 5.349088 3.364301 4.105168 5.497128 2.812590 2.172085 4.194523 4.211305 4.223823 1.091564 5.317461 6.393782 7.255225 6.457811 7.096313 3.338354 5.320146 7.303440 6.785149 4.407200 7.302651 6.630408 2.584078 3.076049 2.491804 4.792995 3.797738 0.000000 5.104179 4.585887 4.844413 4.647114 2.717308 4.163068 6.021117 2.827377 2.185495 2.997085 4.266711 3.749918 1.090815 4.281152 6.470154 7.402150 5.528055 7.564910 3.829047 5.521029 6.434405 5.905360 5.129634 8.015605 7.589641 3.157129 2.572111 3.073109 3.438026 2.376734 1.760336 0.000000 5.785589 5.115210 4.902298 6.168389 3.999976 5.447552 7.105050 3.478811 2.159871 4.263229 4.686846 5.171963 1.089380 5.231458 7.040833 8.142913 6.529828 8.233189 4.930439 6.749461 7.159613 6.366032 6.098564 8.379885 7.747320 3.738986 2.479324 2.489025 4.933865 3.478563 1.754109 1.757552 0.000000 2.061942 3.952162 2.853611 4.527019 4.333761 5.049038 6.254742 4.088542 5.170825 4.556886 2.727295 4.416527 6.527490 3.620706 1.092779 2.162482 3.009053 3.501181 6.070448 5.253534 2.998416 3.605149 6.699850 4.022119 4.719165 4.558534 5.118292 5.343836 5.210011 5.321104 6.882067 6.707464 7.315416 0.000000 2.072042 4.909974 2.524606 5.392779 4.767205 5.153293 5.991647 4.018931 5.006084 5.373217 2.578169 4.933970 6.389126 4.742792 1.091660 2.159505 4.511273 2.811622 5.875276 5.287450 4.533028 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6.355955 5.338393 7.377623 9.296307 5.187532 5.156069 4.486404 4.423778 6.229919 6.409029 3.194067 5.003566 6.271382 3.303692 7.535558 8.160290 8.214992 2.242887 1.076627 9.269741 7.986740 8.325273 6.204765 4.269054 5.422677 5.210751 4.531647 7.293793 6.503682 6.666539 4.129256 5.267719 6.299607 6.510106 4.339623 7.564916 8.381953 8.018191 8.092677 2.742507 0.000000 5.681575 8.450825 6.951695 5.457403 5.181173 3.249121 2.153020 5.092978 5.935797 6.602769 5.945397 4.625706 5.649949 7.602706 6.801404 6.711308 8.098962 5.779650 2.198688 3.165695 9.226686 9.368960 1.078832 6.312606 5.852035 4.105402 6.940794 6.149633 6.769897 6.988270 4.806425 5.703346 6.556658 7.681770 7.053110 6.680163 7.733947 7.849250 4.715590 6.066406 2.756862 4.184476 9.972957 10.169637 0.000000 4.431494 7.983594 5.554904 7.075632 7.094513 6.386919 6.076216 6.475052 7.653507 8.011655 5.352525 6.739736 8.818878 7.573904 3.532175 2.882527 7.113828 2.209572 7.001548 5.820138 7.266669 7.792888 6.804420 1.090017 2.090451 6.168519 8.087570 7.398564 8.592634 8.765746 8.655602 9.231728 9.668687 4.347335 3.122304 3.854583 2.684645 6.950591 3.090028 2.546618 7.736585 5.525846 7.261351 8.278529 7.377890 0.000000 4.880984 8.409159 5.435402 7.786935 7.200573 6.477509 6.030270 6.209965 7.096134 8.326906 5.346326 7.092280 8.107902 8.163252 4.511216 4.474270 8.098835 3.502898 6.613378 6.133730 8.312937 8.486620 6.332209 2.113907 1.084354 5.657729 7.726163 6.572861 9.055410 8.859711 7.745920 8.741031 8.836933 5.470918 3.771129 5.454977 4.698616 8.130366 3.717938 4.127412 7.175196 6.268246 8.552712 8.868886 6.623399 2.432129 0.000000 3.718994 7.427560 4.643393 6.255876 5.652585 4.714975 4.302621 4.755420 5.767771 6.916289 4.210353 5.468482 6.621198 7.004147 3.868424 3.878902 7.088685 2.771961 4.770464 4.438726 7.577608 7.749445 4.506063 2.110223 1.086198 4.049330 6.524955 5.407838 7.577390 7.457838 6.187577 7.163991 7.449170 4.938737 3.446546 4.645223 4.514388 7.063602 2.439657 3.528843 5.364485 4.750358 7.997018 8.286561 4.858711 3.068741 1.850083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759397 0.2060787 0.1613530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2408.1809459022 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 -0.0621168820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.8427748127 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 -0.0586989510 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2393.1292888220 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 -0.0603119084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2402.0095851496 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 -0.0614050953 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2404.8166175965 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 -0.0618402946 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.7122401016 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 -0.0615351691 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2408.7824143094 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 -0.0623219443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9603227160 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 -0.0614741646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2402.0800067930 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 -0.0616533105 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.5217501821 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 -0.0616144822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.3062771962 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 -0.0616360010 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.6276868408 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 -0.0616097956 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.2140967844 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 -0.0615842116 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9539502397 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 -0.0615633607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9488948030 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 -0.0615709339 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9573103580 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 -0.0615733648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9482667419 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 -0.0615744448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9376540984 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 -0.0615762810 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= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54969471395 -1164.73032365200 -0.180628938056 -1165.13320764744 -0.402883995441 -1165.22300990255 -0.089802255109 -1165.25756891450 -0.034559011952 -1165.25856695550 -0.000998040998 -1165.25872642215 -0.000159466646 -1165.25874147257 -0.000015050421 -1165.25874276466 -0.000001292090 -1165.25874297707 -0.000000212414 -1165.25874299603 -0.000000018961 -1165.25874299808 -0.000000002045 -1165.25874299815 -0.000000000075 -1165.25874299836 -0.000000000204 -1165.25874299827 0.000000000086 -1165.25874299846 -0.000000000186 -1165.25874300 16 1.161162681030e+03 -7.552091056763e+03 2.808209785576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.83168753e-01 1.40047482e-01 6.24740830e-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 0.008478537 0.003340044 -0.007171846 -0.003868171 0.009249919 0.015080483 -0.008740257 -0.006934505 0.007892941 -0.004708418 -0.001141295 -0.016077376 0.001556917 0.003528172 0.000784569 -0.003405766 -0.000138300 0.000517882 0.014373008 -0.004609257 -0.002259886 0.003594059 0.000000122 0.006809347 -0.002410867 -0.000388841 0.003898153 -0.007877067 0.005725107 -0.001875673 0.001305009 0.006251843 0.003242468 -0.000175010 0.001806911 0.004527151 0.000608773 0.003922219 0.001159970 0.008517748 0.007319663 -0.005905328 -0.003450472 -0.010878325 -0.002561064 -0.000876557 -0.001062410 -0.004301202 0.003744324 -0.002007977 -0.007443899 0.003280862 0.001592599 -0.000976258 -0.001710145 0.007857294 0.009106317 -0.003196025 -0.009797056 -0.012623067 -0.000224660 -0.005758299 -0.005422116 -0.011415887 -0.010796394 0.002530054 0.007603492 0.005763188 0.009088876 0.000751050 -0.002335949 -0.000819292 0.000886164 0.001271878 0.004241611 -0.000987505 -0.001272055 -0.001670437 -0.000815764 -0.001118722 -0.001663565 0.000123626 -0.001767097 0.000404253 0.001637248 -0.000917037 -0.001094312 -0.000835693 -0.001447481 0.000367453 0.001962498 -0.000059689 0.000290460 -0.000149086 0.000310105 -0.001795394 -0.001248671 0.000751208 0.001654704 -0.000833293 0.001709741 0.000372671 -0.000184629 0.002015963 0.001414543 -0.000433318 0.001396527 -0.000280057 -0.000347716 -0.001728169 -0.000019994 0.001171749 0.000699356 0.000147374 -0.001071233 0.001415085 0.000405427 0.001077780 -0.000748762 -0.001228840 -0.000629599 -0.000656799 -0.000762737 -0.001449038 0.000470518 0.000278124 -0.000248968 -0.000792899 -0.000278373 0.000231663 0.000477641 0.000518928 0.000503992 0.000387389 0.000382159 -0.000483370 -0.001694431 -0.000403267 0.000151915 -0.001133169 0.001693446 0.000216770 0.001922427 -0.000175382 0.016077376 0.004465738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26227376490 -1165.26227493533 -0.000001170435 -1165.26227493541 -0.000000000080 -1165.26227495130 -0.000000015885 -1165.26227495276 -0.000000001466 -1165.26227495310 -0.000000000336 -1165.26227495286 0.000000000236 -1165.26227495311 -0.000000000246 -1165.26227495292 0.000000000189 -1165.26227495 9 1.160503814713e+03 -7.516515315428e+03 2.790873147945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102682.800S Wed Jan 12 10:12:08 2022 9.46595046e-01 1.78842343e-01 5.76148638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.262275 3.031E-9 3.748E-6 -9.0323066,10.4323391,-1.4000325,-0.2723915,5.7042013,10.0623599 C01 [X(C18H23N3O4)] -0.9896349 -0.0151013 0.5294985 -0.000005074 0.000004529 -0.000005147 -0.000012536 0.000000433 -0.000000307 -0.000006820 -0.000000813 0.000001254 -0.000001577 -0.000003564 0.000006079 -0.000006789 0.000003494 0.000003735 0.000005962 0.000004781 -0.000008559 0.000005419 0.000002105 -0.000005243 -0.000000414 -0.000007227 0.000000341 -0.000005630 0.000000194 0.000003214 0.000001979 -0.000004739 -0.000000341 0.000014430 0.000002381 0.000002962 0.000003566 0.000007135 -0.000006178 0.000000326 0.000002725 0.000001938 0.000005394 0.000003059 -0.000012004 0.000001041 -0.000003990 0.000002147 0.000003423 -0.000002193 -0.000000808 0.000005225 -0.000006723 0.000009067 -0.000002328 0.000000616 -0.000000768 0.000001167 0.000000747 0.000000614 0.000000236 -0.000007527 0.000009272 -0.000006590 0.000004943 -0.000007610 0.000011099 0.000001953 0.000005471 -0.000006914 -0.000003092 0.000004066 -0.000000874 0.000001296 0.000003593 -0.000000393 -0.000001084 -0.000001239 -0.000003505 -0.000001956 -0.000000856 0.000000681 -0.000000133 -0.000001547 -0.000000558 0.000001938 -0.000001174 0.000001444 -0.000000224 -0.000000971 0.000000126 -0.000000553 -0.000001846 -0.000000506 0.000000423 -0.000000250 0.000000438 -0.000000110 0.000001095 0.000000256 -0.000000313 -0.000000950 0.000000699 -0.000000742 0.000000128 -0.000001066 0.000001040 0.000000979 0.000000811 0.000000272 0.000001023 -0.000000616 0.000001104 0.000000587 -0.000000220 0.000000120 -0.000001284 -0.000000962 0.000000849 0.000001180 0.000000850 -0.000000520 0.000001468 0.000000970 -0.000000113 -0.000001875 -0.000000146 0.000000528 0.000000135 0.000000026 0.000000696 -0.000001431 0.000000596 -0.000001283 -0.000001224 -0.000000085 -0.000000042 -0.000000948 -0.000001108 -0.000000523 0.000000778 -0.000000484 -0.000000030 0.000000395 -0.000000970 0.000000136 0.000001038 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-FRESNEDILLAS PAULAPLA Optimization pefurazoate CONF35 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF35/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 1.3407 1.4533 1.3714 1.3606 1.2045 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0945 1.0932 1.0923 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.0779 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 116.999 107.2417 117.0136 121.5236 114.3623 129.9465 123.5225 106.3769 105.5798 113.1335 111.3356 107.2447 111.538 108.4068 104.6894 112.9531 109.8477 106.7964 111.3595 110.2785 105.2243 114.8514 106.6044 108.2085 109.903 109.0045 108.0501 124.8551 109.9793 125.0999 124.6811 119.4981 115.7733 111.1717 111.8309 110.659 107.6261 107.4911 107.8788 116.6343 109.748 133.5816 107.212 107.789 108.491 112.2051 112.1594 108.8193 113.4982 108.9972 107.6208 109.6885 109.9335 106.8719 106.4703 125.0085 128.5135 112.9369 109.5813 108.2758 109.7619 109.3397 106.7455 105.3472 121.8832 132.676 111.9239 120.985 127.0879 106.2402 127.5079 126.2514 110.2991 116.0566 133.6436 110.7545 121.4129 127.8257 124.9225 116.0061 119.0649 121.7869 121.2721 116.9377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4.6439 -178.1829 -173.5329 65.4762 -52.2033 -177.8458 0.2684 -0.2642 179.4837 -52.3619 74.184 -171.8437 158.7798 -74.6743 39.298 -62.6026 175.4186 59.4126 88.4551 -33.5236 -149.5297 141.4635 -41.067 -8.154 169.3154 142.4796 -35.1297 -32.3694 150.0214 -176.3085 0.5894 -0.7829 176.115 177.2452 -3.3545 1.3592 -179.2405 -1.3213 179.3232 0.7944 -178.3186 -58.7878 66.1988 179.8134 174.7737 -60.2396 53.3749 60.0239 -174.9894 -61.3749 52.1439 -130.6914 179.5604 -3.2749 -63.4134 113.7513 -61.4271 58.9017 179.1997 174.411 -65.2602 55.0377 57.9815 178.3103 -61.3918 104.5896 -72.9599 -135.2372 47.2133 -16.9934 165.4572 -0.1703 -179.2339 177.5024 -1.5612 63.6191 -58.9431 -174.5002 -178.2227 59.2152 -56.3419 -55.3716 -177.9338 66.5091 62.9196 -59.7781 -175.8517 -174.901 62.4013 -53.6724 -57.6644 179.6379 63.5643 0.008 179.7557 179.0278 -1.2246 -117.6472 61.4084 4.9497 -175.9947 121.7289 -59.2154 0.0174 179.059 -176.3992 2.6424 0.1589 -179.5282 -179.5928 0.72 179.686 -1.0044 0.657 179.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00199 0.00221 0.00250 0.00337 0.00408 0.00518 0.00550 0.00583 0.00737 0.00859 0.01097 0.01156 0.01229 0.01484 0.01645 0.01897 0.02067 0.02197 0.02394 0.02537 0.02927 0.03121 0.03128 0.03744 0.03846 0.03901 0.03963 0.03966 0.04210 0.04466 0.04528 0.04569 0.04619 0.04644 0.04804 0.05003 0.05109 0.05345 0.05531 0.05793 0.05916 0.06026 0.06085 0.06264 0.07199 0.07222 0.07455 0.07928 0.08986 0.09090 0.09482 0.09928 0.09992 0.10430 0.10600 0.10608 0.10656 0.11152 0.11289 0.11417 0.12093 0.12179 0.13264 0.13290 0.13477 0.14348 0.15803 0.15992 0.16214 0.16770 0.18265 0.19809 0.19900 0.20039 0.21007 0.21335 0.21501 0.21780 0.22238 0.22664 0.23473 0.23549 0.24219 0.24458 0.26032 0.27008 0.27924 0.28652 0.29251 0.30561 0.30912 0.31234 0.31559 0.32182 0.32466 0.32660 0.32762 0.32840 0.32880 0.32963 0.33357 0.33394 0.33442 0.33781 0.33892 0.34007 0.34162 0.34334 0.34374 0.34708 0.35098 0.35254 0.35402 0.35639 0.35658 0.36848 0.37059 0.37177 0.37438 0.37605 0.37702 0.37955 0.39350 0.42911 0.43171 0.43979 0.44453 0.45828 0.46262 0.46629 0.49656 0.54149 0.58083 0.62378 0.64886 0.82610 0.86756 Angle between quadratic step and forces= 72.58 degrees. 1 2 0.00028918 0.00000004 0.00000002 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 2.53348 2.74637 2.59157 2.57114 2.27627 2.29363 2.80176 2.79867 2.60158 2.69452 2.63186 2.60482 2.46785 2.61526 2.89086 2.91336 2.06003 2.89033 2.06376 2.06397 2.81946 2.05566 2.05881 2.06830 2.06588 2.06416 2.57287 2.86668 2.06359 2.06260 2.91404 2.06858 2.07166 2.70827 2.03703 2.83949 2.06445 2.07201 2.57991 2.03254 2.03657 2.57034 2.03812 2.03453 2.03870 2.51557 2.05983 2.04913 2.05262 2.04202 1.87172 2.04227 2.12099 1.99600 2.26799 2.15587 1.85663 1.84271 1.97455 1.94317 1.87177 1.94671 1.89206 1.82717 1.97140 1.91720 1.86395 1.94359 1.92472 1.83651 2.00453 1.86060 1.88859 1.91817 1.90249 1.88583 2.17913 1.91950 2.18341 2.17610 2.08563 2.02062 1.94031 1.95182 1.93136 1.87843 1.87607 1.88284 2.03565 1.91546 2.33144 1.87120 1.88127 1.89352 1.95835 1.95755 1.89925 1.98092 1.90236 1.87834 1.91442 1.91870 1.86527 1.85826 2.18181 2.24298 1.97112 1.91255 1.88977 1.91571 1.90834 1.86306 1.83866 2.12726 2.31563 1.95344 2.11159 2.21810 1.85424 2.22543 2.20350 1.92508 2.02557 2.33252 1.93303 2.11905 2.23098 2.18031 2.02469 2.07807 2.12558 2.11660 2.04095 0.08105 -3.10988 -3.02872 1.14277 -0.91112 -3.10399 0.00468 -0.00461 3.13258 -0.91389 1.29475 -2.99924 2.77123 -1.30331 0.68588 -1.09262 3.06163 1.03695 1.54383 -0.58510 -2.60979 2.46900 -0.71675 -0.14231 2.95511 2.48674 -0.61313 -0.56495 2.61837 -3.07716 0.01029 -0.01366 3.07379 3.09351 -0.05855 0.02372 -3.12834 -0.02306 3.12978 0.01386 -3.11225 -1.02604 1.15539 3.13834 3.05038 -1.05138 0.93157 1.04761 -3.05414 -1.07119 0.91008 -2.28099 3.13392 -0.05716 -1.10677 1.98533 -1.07210 1.02803 3.12762 3.04405 -1.13901 0.96059 1.01197 3.11210 -1.07149 1.82543 -1.27339 -2.36034 0.82403 -0.29659 2.88777 -0.00297 -3.12822 3.09800 -0.02725 1.11036 -1.02875 -3.04560 -3.11057 1.03350 -0.98335 -0.96642 -3.10553 1.16080 1.09815 -1.04332 -3.06919 -3.05260 1.08911 -0.93676 -1.00643 3.13527 1.10941 0.00014 3.13733 3.12462 -0.02137 -2.05333 1.07178 0.08639 -3.07169 2.12457 -1.03350 0.00030 3.12517 -3.07875 0.04612 0.00277 -3.13336 -3.13449 0.01257 3.13611 -0.01753 0.01147 3.14101 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00020 -0.00007 -0.00001 0.00007 0.00000 -0.00004 0.00001 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00011 -0.00005 -0.00009 -0.00003 -0.00010 -0.00004 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00010 0.00013 0.00011 0.00014 0.00009 0.00012 0.00005 -0.00004 0.00002 -0.00007 0.00014 0.00015 0.00015 0.00012 0.00013 0.00013 0.00014 0.00015 0.00015 0.00012 0.00011 0.00011 0.00009 0.00009 0.00008 0.00011 0.00010 0.00010 -0.00009 -0.00002 0.00000 0.00008 -0.00014 -0.00012 -0.00014 -0.00012 -0.00015 -0.00013 -0.00000 -0.00006 0.00001 -0.00006 0.00010 0.00004 0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 -0.00011 0.00039 0.00040 0.00041 0.00003 0.00001 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 0.00013 0.00014 0.00014 0.00001 -0.00001 0.00001 -0.00015 -0.00016 -0.00015 -0.00020 -0.00015 -0.00005 -0.00000 0.00003 -0.00001 -0.00023 -0.00027 -0.00019 -0.00019 0.00004 0.00004 0.00013 0.00020 -0.00007 -0.00001 0.00007 0.00000 -0.00004 0.00001 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00011 -0.00005 -0.00009 -0.00003 -0.00010 -0.00004 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00010 0.00013 0.00011 0.00014 0.00009 0.00012 0.00005 -0.00004 0.00002 -0.00007 0.00014 0.00015 0.00015 0.00012 0.00013 0.00013 0.00014 0.00015 0.00015 0.00012 0.00011 0.00011 0.00009 0.00009 0.00008 0.00011 0.00010 0.00010 -0.00009 -0.00002 0.00000 0.00008 -0.00014 -0.00012 -0.00014 -0.00012 -0.00015 -0.00013 -0.00000 -0.00006 0.00001 -0.00006 0.00010 0.00004 0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 2.53348 2.74638 2.59160 2.57112 2.27628 2.29362 2.80179 2.79867 2.60161 2.69452 2.63185 2.60482 2.46785 2.61526 2.89087 2.91335 2.06003 2.89033 2.06376 2.06396 2.81946 2.05566 2.05880 2.06830 2.06588 2.06415 2.57287 2.86668 2.06359 2.06260 2.91402 2.06858 2.07165 2.70826 2.03703 2.83949 2.06445 2.07201 2.57991 2.03254 2.03657 2.57034 2.03812 2.03453 2.03870 2.51557 2.05984 2.04913 2.05262 2.04204 1.87171 2.04228 2.12095 1.99594 2.26797 2.15590 1.85664 1.84271 1.97456 1.94319 1.87176 1.94670 1.89205 1.82717 1.97140 1.91720 1.86395 1.94360 1.92471 1.83652 2.00456 1.86059 1.88859 1.91817 1.90247 1.88582 2.17914 1.91951 2.18339 2.17608 2.08564 2.02063 1.94030 1.95182 1.93136 1.87843 1.87608 1.88284 2.03562 1.91545 2.33148 1.87118 1.88127 1.89353 1.95835 1.95757 1.89925 1.98089 1.90235 1.87835 1.91444 1.91872 1.86527 1.85827 2.18180 2.24298 1.97111 1.91255 1.88979 1.91572 1.90833 1.86306 1.83865 2.12725 2.31565 1.95344 2.11158 2.21811 1.85424 2.22543 2.20351 1.92509 2.02558 2.33250 1.93304 2.11904 2.23098 2.18032 2.02468 2.07807 2.12558 2.11660 2.04095 0.08088 -3.10999 -3.02833 1.14318 -0.91071 -3.10396 0.00469 -0.00469 3.13256 -0.91393 1.29472 -2.99927 2.77136 -1.30317 0.68602 -1.09261 3.06163 1.03695 1.54369 -0.58526 -2.60993 2.46881 -0.71690 -0.14236 2.95511 2.48677 -0.61314 -0.56518 2.61809 -3.07735 0.01010 -0.01362 3.07382 3.09365 -0.05835 0.02365 -3.12835 -0.02299 3.12979 0.01382 -3.11223 -1.02617 1.15528 3.13823 3.05023 -1.05151 0.93144 1.04747 -3.05427 -1.07132 0.90998 -2.28104 3.13383 -0.05719 -1.10687 1.98530 -1.07201 1.02812 3.12772 3.04414 -1.13892 0.96068 1.01205 3.11218 -1.07141 1.82553 -1.27326 -2.36023 0.82416 -0.29650 2.88789 -0.00292 -3.12826 3.09803 -0.02732 1.11050 -1.02860 -3.04545 -3.11045 1.03363 -0.98322 -0.96628 -3.10538 1.16096 1.09827 -1.04321 -3.06909 -3.05251 1.08919 -0.93668 -1.00633 3.13538 1.10950 0.00005 3.13730 3.12463 -0.02130 -2.05347 1.07166 0.08625 -3.07181 2.12442 -1.03363 0.00030 3.12511 -3.07874 0.04606 0.00288 -3.13332 -3.13445 0.01254 3.13614 -0.01750 0.01147 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001090 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.299547e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3407 1.4533 1.3714 1.3606 1.2045 1.2137 1.4826 1.481 1.3767 1.4259 1.3927 1.3784 1.3059 1.3839 1.5298 1.5417 1.0901 1.5295 1.0921 1.0922 1.492 1.0878 1.0895 1.0945 1.0932 1.0923 1.3615 1.517 1.092 1.0915 1.542 1.0946 1.0963 1.4332 1.0779 1.5026 1.0925 1.0965 1.3652 1.0756 1.0777 1.3602 1.0785 1.0766 1.0788 1.3312 1.09 1.0844 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 116.999 107.2417 117.0136 121.5236 114.3623 129.9465 123.5225 106.3769 105.5798 113.1335 111.3356 107.2447 111.538 108.4068 104.6894 112.9531 109.8477 106.7964 111.3595 110.2785 105.2243 114.8514 106.6044 108.2085 109.903 109.0045 108.0501 124.8551 109.9793 125.0999 124.6811 119.4981 115.7733 111.1717 111.8309 110.659 107.6261 107.4911 107.8788 116.6343 109.748 133.5816 107.212 107.789 108.491 112.2051 112.1594 108.8193 113.4982 108.9972 107.6208 109.6885 109.9335 106.8719 106.4703 125.0085 128.5135 112.9369 109.5813 108.2758 109.7619 109.3397 106.7455 105.3472 121.8832 132.676 111.9239 120.985 127.0879 106.2402 127.5079 126.2514 110.2991 116.0566 133.6436 110.7545 121.4129 127.8257 124.9225 116.0061 119.0649 121.7869 121.2721 116.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4.6439 -178.1829 -173.5329 65.4762 -52.2033 -177.8458 0.2684 -0.2642 179.4837 -52.3619 74.184 -171.8437 158.7798 -74.6743 39.298 -62.6026 175.4186 59.4126 88.4551 -33.5236 -149.5297 141.4635 -41.067 -8.154 169.3154 142.4796 -35.1297 -32.3694 150.0214 -176.3085 0.5894 -0.7829 176.115 177.2452 -3.3545 1.3592 -179.2405 -1.3213 179.3232 0.7944 -178.3186 -58.7878 66.1988 179.8134 174.7737 -60.2396 53.3749 60.0239 -174.9894 -61.3749 52.1439 -130.6914 179.5604 -3.2749 -63.4134 113.7513 -61.4271 58.9017 179.1997 174.411 -65.2602 55.0377 57.9815 178.3103 -61.3918 104.5896 -72.9599 -135.2372 47.2133 -16.9934 165.4572 -0.1703 -179.2339 177.5024 -1.5612 63.6191 -58.9431 -174.5002 -178.2227 59.2152 -56.3419 -55.3716 -177.9338 66.5091 62.9196 -59.7781 -175.8517 -174.901 62.4013 -53.6724 -57.6644 179.6379 63.5643 0.008 179.7557 179.0278 -1.2246 -117.6472 61.4084 4.9497 -175.9947 121.7289 -59.2154 0.0174 179.059 -176.3992 2.6424 0.1589 -179.5282 -179.5928 0.72 179.686 -1.0044 0.657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9376540984 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 -0.0615762810 0.000000 3.944416 0.000000 2.257021 3.182091 0.000000 3.450114 4.615949 5.088504 0.000000 2.794020 3.403996 3.513786 2.295650 0.000000 3.224728 5.611120 4.859390 2.282676 2.373919 0.000000 4.545176 7.685701 6.365041 4.094420 4.562938 2.224795 0.000000 2.363596 3.521539 2.441993 3.556224 1.482629 2.912440 4.760721 0.000000 3.709266 3.571841 2.830738 4.801343 2.514072 4.219022 6.030226 1.529777 0.000000 3.603912 2.437483 3.899696 2.706178 1.480994 3.697705 5.913148 2.527088 3.008347 0.000000 1.340662 3.246955 1.204549 3.986937 2.497643 3.664427 5.247284 1.541683 2.539419 3.185595 0.000000 2.874877 4.398009 4.353583 1.213737 1.376694 1.425881 3.577509 2.495572 3.780657 2.402233 3.191329 0.000000 4.911173 4.666673 4.346568 5.205424 3.031427 4.425698 6.159001 2.550392 1.529496 3.535898 3.912889 4.163853 0.000000 3.359004 1.371400 3.447601 3.285891 2.505328 4.558540 6.655846 3.109381 3.638610 1.491997 3.024353 3.236461 4.586207 0.000000 1.453317 4.484412 2.707797 4.453378 4.159073 4.490115 5.472071 3.730067 4.920379 4.722017 2.382973 4.146778 6.244164 4.077484 0.000000 2.391256 5.694565 4.176726 4.507489 4.888151 4.553275 5.044467 4.727810 6.097439 5.559561 3.642915 4.435911 7.271330 5.031193 1.516980 0.000000 3.382158 2.235220 3.917482 3.335195 3.364931 4.927802 6.821661 3.990124 4.793199 2.623079 3.509383 3.638794 5.829833 1.361506 3.683621 4.402054 0.000000 2.957297 6.771426 4.800284 4.972173 5.297853 4.337150 4.173480 4.997402 6.395582 6.286688 4.157387 4.705442 7.410657 6.064973 2.558228 1.542042 5.650182 0.000000 4.082323 6.344536 5.316564 3.543796 3.005109 1.392722 2.262343 3.165938 4.136139 4.406472 4.215393 2.554004 3.980536 5.459449 5.411112 5.595174 6.051435 5.139692 0.000000 3.640953 6.607633 5.616494 2.853206 3.617439 1.378414 1.305930 4.049756 5.449994 4.855959 4.445719 2.470639 5.747379 5.500591 4.599189 4.212551 5.578126 3.702106 2.218617 0.000000 4.000133 2.232775 3.958056 4.738807 4.498172 6.156837 7.977186 4.782838 5.367522 3.720849 3.975529 4.942788 6.577053 2.239210 3.893810 4.788762 1.433155 6.185416 7.221718 6.772069 0.000000 4.274791 1.360586 3.516350 5.308378 4.465474 6.455842 8.398534 4.508837 4.709852 3.591899 3.806586 5.257154 5.937009 2.199558 4.365792 5.546022 2.234793 6.818898 7.323534 7.271655 1.360166 0.000000 4.766140 7.546308 6.201032 4.402904 4.264790 2.193173 1.383933 4.313094 5.333190 5.682737 5.122357 3.595450 5.207211 6.632004 5.913668 5.816800 7.066829 5.024044 1.365232 2.142789 8.220526 8.428599 0.000000 3.682544 7.446749 4.961103 6.284952 6.213652 5.391332 5.075779 5.581475 6.794234 7.242012 4.604818 5.846040 7.877894 6.966863 3.092561 2.538046 6.646401 1.502594 5.936250 4.861215 6.966816 7.431214 5.737225 0.000000 3.986351 7.701939 4.887940 6.740860 6.289825 5.463812 5.061212 5.421851 6.460904 7.442391 4.604680 6.081637 7.456707 7.327577 3.724235 3.585846 7.241524 2.513955 5.701756 5.082257 7.581319 7.836744 5.448723 1.331183 0.000000 2.586752 4.600646 3.037117 3.815805 2.084428 2.469756 3.974297 1.090122 2.140500 3.418647 2.101784 2.636055 2.775055 4.109052 3.965453 4.753279 4.864343 4.676078 2.394218 3.508227 5.710089 5.531578 3.403546 5.182361 4.862359 0.000000 4.007101 2.737397 2.807574 5.018888 2.819439 4.906413 6.865006 2.160404 1.092097 2.754279 2.780847 4.181359 2.179170 3.116324 5.064233 6.347673 4.350306 6.881380 5.026303 6.140519 4.751126 3.911151 6.271399 7.316659 7.104625 3.046479 0.000000 3.923399 4.168338 2.640790 5.644701 3.420231 4.820849 6.377232 2.121032 1.092205 4.009381 2.678696 4.579592 2.165692 4.422974 4.976165 6.225596 5.469910 6.419301 4.617907 5.929744 5.860238 5.131991 5.655660 6.572511 6.077474 2.433375 1.735523 0.000000 4.302899 3.235058 4.922006 2.362096 2.073022 3.804328 5.977798 3.413796 3.968632 1.087810 4.122561 2.459290 4.226652 2.124717 5.384784 6.000309 2.914378 6.717820 4.598301 4.878803 4.171105 4.262399 5.829346 7.821620 8.111911 4.149457 3.771310 5.007992 0.000000 4.336985 2.491568 4.130410 3.704301 2.094912 4.390691 6.600565 2.765645 2.649088 1.089473 3.618703 3.254226 2.955872 2.114630 5.479616 6.460756 3.429129 7.141535 4.824794 5.659229 4.284617 3.819200 6.168066 7.977111 8.041641 3.688012 2.207299 3.689243 1.762018 0.000000 5.082357 5.562939 4.758275 5.431138 3.414089 4.195987 5.617260 2.829845 2.178641 4.255390 4.222449 4.297445 1.094497 5.356279 6.447528 7.348827 6.506089 7.258044 3.438873 5.428476 7.325046 6.786819 4.519459 7.659277 7.115858 2.611889 3.088141 2.507555 4.871247 3.857124 0.000000 5.113468 4.587625 4.867333 4.676188 2.722980 4.193646 6.076507 2.819847 2.185877 3.029704 4.274444 3.768959 1.093216 4.303491 6.493936 7.414491 5.558213 7.627413 3.871056 5.565032 6.456428 5.921921 5.180937 8.281881 7.995058 3.143851 2.578174 3.084668 3.495146 2.419774 1.765692 0.000000 5.820026 5.081199 4.918593 6.213160 4.024965 5.516864 7.211944 3.495065 2.170561 4.289397 4.704890 5.215777 1.092304 5.238582 7.081607 8.203268 6.543171 8.380244 5.019327 6.836432 7.152650 6.343484 6.204205 8.756757 8.269283 3.772792 2.497189 2.520158 4.982065 3.506498 1.763434 1.766764 0.000000 2.067443 3.882107 2.779934 4.599304 4.342565 5.097065 6.325914 4.067745 5.113505 4.554185 2.686214 4.463152 6.498126 3.599886 1.092006 2.178486 3.007903 3.514927 6.104751 5.328346 2.936085 3.506226 6.748176 4.075012 4.757171 4.552281 5.022507 5.251301 5.205673 5.299166 6.869658 6.679503 7.267356 0.000000 2.075968 4.971360 2.562693 5.404061 4.796474 5.126280 5.937128 4.048379 5.050467 5.429925 2.604194 4.939322 6.433512 4.805993 1.091481 2.177523 4.558878 2.804729 5.843971 5.244289 4.568554 4.819029 6.274523 2.765370 3.172018 4.183702 5.238997 4.866340 6.206133 6.052345 6.578535 6.852277 7.189203 1.775608 0.000000 2.611784 5.549247 4.618369 3.759960 4.600510 4.213799 4.841867 4.779892 6.217842 5.161879 3.911946 3.947861 7.286061 4.678232 2.140229 1.094648 3.922654 2.171068 5.426768 3.834997 4.526061 5.449829 5.705724 3.471364 4.499207 4.879682 6.422570 6.529123 5.423070 6.157437 7.411490 7.266074 8.260701 2.499621 3.066844 0.000000 3.331637 6.257100 4.798892 5.439545 5.881723 5.640514 6.035383 5.695100 6.993516 6.420773 4.475516 5.469315 8.242086 5.707785 2.123651 1.096274 4.911939 2.175407 6.687995 5.241333 5.043651 5.880681 6.865956 2.776382 3.977848 5.776535 7.157262 7.061665 6.858490 7.315695 8.359549 8.409137 9.134815 2.461189 2.526168 1.759730 0.000000 3.492123 3.270211 4.578617 2.776807 3.535206 4.625569 6.367666 4.370273 5.397186 3.015104 3.964092 3.387253 6.326497 2.167862 3.760940 4.101750 1.077949 5.314601 5.884516 5.077382 2.267130 3.285349 6.783306 6.484320 7.201835 5.086962 5.115736 6.112144 3.007004 3.989026 6.889489 5.966995 7.142203 3.223660 4.772885 3.391595 4.624046 0.000000 2.627794 6.529530 4.584206 4.353818 4.571927 3.358086 3.163418 4.295505 5.722273 5.720018 3.751879 3.928471 6.590847 5.746103 2.805100 2.168074 5.536918 1.092461 4.070262 2.743445 6.263383 6.794487 3.939572 2.135720 2.636378 3.829593 6.322728 5.804021 6.131339 6.538012 6.356064 6.782574 7.593858 3.815623 3.126667 2.514622 3.074123 5.211680 0.000000 3.896783 7.608503 5.853670 5.316042 6.022022 4.786776 4.267619 5.900687 7.349847 6.990282 5.158278 5.229831 8.284705 6.793336 3.480287 2.154192 6.257211 1.096459 5.635422 3.878725 6.849712 7.619695 5.339692 2.133361 3.217850 5.547404 7.842231 7.436923 7.287588 7.910043 8.096186 8.418973 9.289881 4.315898 3.817076 2.440989 2.509318 5.759280 1.756683 0.000000 4.473544 6.135162 5.284952 3.957910 2.885545 2.163092 3.320171 2.959827 3.557250 4.181825 4.282578 2.881982 3.089007 5.384412 5.886063 6.298431 6.193412 5.966959 1.075574 3.242413 7.325681 7.243813 2.238626 6.672091 6.332901 2.288501 4.476005 4.088700 4.436852 4.361400 2.484489 2.974324 4.077855 6.490199 6.261943 6.162223 7.390124 6.178258 4.923524 6.562510 0.000000 3.635812 6.617646 5.805042 2.699393 3.990561 2.142664 2.136433 4.544215 6.026761 5.029164 4.666902 2.734237 6.484759 5.443653 4.333888 3.679831 5.259539 3.334461 3.243127 1.077705 6.430012 7.114954 3.197734 4.690555 5.189377 4.186284 6.586440 6.531085 4.972899 5.960680 6.290587 6.258048 7.575370 4.981317 5.105491 3.113000 4.624519 4.603281 2.608202 3.320048 4.217529 0.000000 4.592782 3.271885 4.661403 5.436005 5.453616 6.909498 8.580832 5.712429 6.366409 4.747473 4.750548 5.752310 7.619221 3.286430 4.161204 4.873953 2.258190 6.370192 8.043627 7.367769 1.078529 2.179039 8.953311 7.115866 7.861783 6.578119 5.773244 6.788172 5.117692 5.354628 8.335822 7.518139 8.202268 3.104723 4.805680 4.622497 4.897161 2.761164 6.619380 6.945654 8.235181 6.900180 0.000000 5.031829 2.072972 3.859216 6.355955 5.338393 7.377623 9.296307 5.187532 5.156069 4.486404 4.423778 6.229919 6.409029 3.194067 5.003566 6.271382 3.303692 7.535558 8.160290 8.214992 2.242887 1.076627 9.269741 7.986740 8.325273 6.204765 4.269054 5.422677 5.210751 4.531647 7.293793 6.503682 6.666539 4.129256 5.267719 6.299607 6.510106 4.339623 7.564916 8.381953 8.018191 8.092677 2.742507 0.000000 5.681575 8.450825 6.951695 5.457403 5.181173 3.249121 2.153020 5.092978 5.935797 6.602769 5.945397 4.625706 5.649949 7.602706 6.801404 6.711308 8.098962 5.779650 2.198688 3.165695 9.226686 9.368960 1.078832 6.312606 5.852035 4.105402 6.940794 6.149633 6.769897 6.988270 4.806425 5.703346 6.556658 7.681770 7.053110 6.680163 7.733947 7.849250 4.715590 6.066406 2.756862 4.184476 9.972957 10.169637 0.000000 4.431494 7.983594 5.554904 7.075632 7.094513 6.386919 6.076216 6.475052 7.653507 8.011655 5.352525 6.739736 8.818878 7.573904 3.532175 2.882527 7.113828 2.209572 7.001548 5.820138 7.266669 7.792888 6.804420 1.090017 2.090451 6.168519 8.087570 7.398564 8.592634 8.765746 8.655602 9.231728 9.668687 4.347335 3.122304 3.854583 2.684645 6.950591 3.090028 2.546618 7.736585 5.525846 7.261351 8.278529 7.377890 0.000000 4.880984 8.409159 5.435402 7.786935 7.200573 6.477509 6.030270 6.209965 7.096134 8.326906 5.346326 7.092280 8.107902 8.163252 4.511216 4.474270 8.098835 3.502898 6.613378 6.133730 8.312937 8.486620 6.332209 2.113907 1.084354 5.657729 7.726163 6.572861 9.055410 8.859711 7.745920 8.741031 8.836933 5.470918 3.771129 5.454977 4.698616 8.130366 3.717938 4.127412 7.175196 6.268246 8.552712 8.868886 6.623399 2.432129 0.000000 3.718994 7.427560 4.643393 6.255876 5.652585 4.714975 4.302621 4.755420 5.767771 6.916289 4.210353 5.468482 6.621198 7.004147 3.868424 3.878902 7.088685 2.771961 4.770464 4.438726 7.577608 7.749445 4.506063 2.110223 1.086198 4.049330 6.524955 5.407838 7.577390 7.457838 6.187577 7.163991 7.449170 4.938737 3.446546 4.645223 4.514388 7.063602 2.439657 3.528843 5.364485 4.750358 7.997018 8.286561 4.858711 3.068741 1.850083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759397 0.2060787 0.1613530 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= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227495314 -1165.26227495 1 1.160503814815e+03 -7.516515313887e+03 2.790873146301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.18% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.05D+02 3.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.56D+01 1.03D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.37D-01 8.51D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.75D-03 5.12D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.21D-06 2.90D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.35D-09 7.18D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.26D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.61D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.306 15.237 232.849 7.066 -18.665 216.272 350.084 20.202 338.383 22.563 -36.532 365.336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68856.400S Wed Jan 12 12:49:04 2022 9.46595422e-01 1.78842528e-01 5.76150134e-01 2.52306140e+02 1.52372508e+01 2.32849051e+02 7.06580053e+00 -1.86654851e+01 2.16271723e+02 -4.2954 -0.6135 -0.0008 -0.0004 0.0007 5.2652 14.0121 25.6113 31.7101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8954 25.5768 31.7015 38.6936 47.3191 61.3118 65.1717 76.6757 80.5639 83.0802 96.3288 103.1986 124.4747 136.3140 157.3761 182.6444 210.5137 216.9067 231.1393 246.2578 258.5925 259.4414 299.7768 335.1624 348.2304 372.5496 386.5487 435.8054 443.4705 465.5332 477.8384 514.7397 577.0344 595.7475 614.4577 636.1916 652.5865 652.9290 667.8596 719.7567 745.5305 752.6752 757.8742 777.1166 792.1634 799.7056 829.6862 846.6137 848.0685 874.2590 882.8024 884.5701 898.6103 905.8116 907.7798 915.5052 925.2383 936.6284 944.8002 950.5741 966.9267 982.0596 1006.5187 1022.7763 1029.8857 1035.8929 1054.9369 1070.2358 1086.8503 1089.9128 1094.8338 1103.7818 1124.8315 1146.1524 1150.2086 1162.8068 1166.1918 1203.9259 1223.7185 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF35/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9376540984 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 -0.0615762810 0.000000 3.944416 0.000000 2.257021 3.182091 0.000000 3.450114 4.615949 5.088504 0.000000 2.794020 3.403996 3.513786 2.295650 0.000000 3.224728 5.611120 4.859390 2.282676 2.373919 0.000000 4.545176 7.685701 6.365041 4.094420 4.562938 2.224795 0.000000 2.363596 3.521539 2.441993 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3.116324 5.064233 6.347673 4.350306 6.881380 5.026303 6.140519 4.751126 3.911151 6.271399 7.316659 7.104625 3.046479 0.000000 3.923399 4.168338 2.640790 5.644701 3.420231 4.820849 6.377232 2.121032 1.092205 4.009381 2.678696 4.579592 2.165692 4.422974 4.976165 6.225596 5.469910 6.419301 4.617907 5.929744 5.860238 5.131991 5.655660 6.572511 6.077474 2.433375 1.735523 0.000000 4.302899 3.235058 4.922006 2.362096 2.073022 3.804328 5.977798 3.413796 3.968632 1.087810 4.122561 2.459290 4.226652 2.124717 5.384784 6.000309 2.914378 6.717820 4.598301 4.878803 4.171105 4.262399 5.829346 7.821620 8.111911 4.149457 3.771310 5.007992 0.000000 4.336985 2.491568 4.130410 3.704301 2.094912 4.390691 6.600565 2.765645 2.649088 1.089473 3.618703 3.254226 2.955872 2.114630 5.479616 6.460756 3.429129 7.141535 4.824794 5.659229 4.284617 3.819200 6.168066 7.977111 8.041641 3.688012 2.207299 3.689243 1.762018 0.000000 5.082357 5.562939 4.758275 5.431138 3.414089 4.195987 5.617260 2.829845 2.178641 4.255390 4.222449 4.297445 1.094497 5.356279 6.447528 7.348827 6.506089 7.258044 3.438873 5.428476 7.325046 6.786819 4.519459 7.659277 7.115858 2.611889 3.088141 2.507555 4.871247 3.857124 0.000000 5.113468 4.587625 4.867333 4.676188 2.722980 4.193646 6.076507 2.819847 2.185877 3.029704 4.274444 3.768959 1.093216 4.303491 6.493936 7.414491 5.558213 7.627413 3.871056 5.565032 6.456428 5.921921 5.180937 8.281881 7.995058 3.143851 2.578174 3.084668 3.495146 2.419774 1.765692 0.000000 5.820026 5.081199 4.918593 6.213160 4.024965 5.516864 7.211944 3.495065 2.170561 4.289397 4.704890 5.215777 1.092304 5.238582 7.081607 8.203268 6.543171 8.380244 5.019327 6.836432 7.152650 6.343484 6.204205 8.756757 8.269283 3.772792 2.497189 2.520158 4.982065 3.506498 1.763434 1.766764 0.000000 2.067443 3.882107 2.779934 4.599304 4.342565 5.097065 6.325914 4.067745 5.113505 4.554185 2.686214 4.463152 6.498126 3.599886 1.092006 2.178486 3.007903 3.514927 6.104751 5.328346 2.936085 3.506226 6.748176 4.075012 4.757171 4.552281 5.022507 5.251301 5.205673 5.299166 6.869658 6.679503 7.267356 0.000000 2.075968 4.971360 2.562693 5.404061 4.796474 5.126280 5.937128 4.048379 5.050467 5.429925 2.604194 4.939322 6.433512 4.805993 1.091481 2.177523 4.558878 2.804729 5.843971 5.244289 4.568554 4.819029 6.274523 2.765370 3.172018 4.183702 5.238997 4.866340 6.206133 6.052345 6.578535 6.852277 7.189203 1.775608 0.000000 2.611784 5.549247 4.618369 3.759960 4.600510 4.213799 4.841867 4.779892 6.217842 5.161879 3.911946 3.947861 7.286061 4.678232 2.140229 1.094648 3.922654 2.171068 5.426768 3.834997 4.526061 5.449829 5.705724 3.471364 4.499207 4.879682 6.422570 6.529123 5.423070 6.157437 7.411490 7.266074 8.260701 2.499621 3.066844 0.000000 3.331637 6.257100 4.798892 5.439545 5.881723 5.640514 6.035383 5.695100 6.993516 6.420773 4.475516 5.469315 8.242086 5.707785 2.123651 1.096274 4.911939 2.175407 6.687995 5.241333 5.043651 5.880681 6.865956 2.776382 3.977848 5.776535 7.157262 7.061665 6.858490 7.315695 8.359549 8.409137 9.134815 2.461189 2.526168 1.759730 0.000000 3.492123 3.270211 4.578617 2.776807 3.535206 4.625569 6.367666 4.370273 5.397186 3.015104 3.964092 3.387253 6.326497 2.167862 3.760940 4.101750 1.077949 5.314601 5.884516 5.077382 2.267130 3.285349 6.783306 6.484320 7.201835 5.086962 5.115736 6.112144 3.007004 3.989026 6.889489 5.966995 7.142203 3.223660 4.772885 3.391595 4.624046 0.000000 2.627794 6.529530 4.584206 4.353818 4.571927 3.358086 3.163418 4.295505 5.722273 5.720018 3.751879 3.928471 6.590847 5.746103 2.805100 2.168074 5.536918 1.092461 4.070262 2.743445 6.263383 6.794487 3.939572 2.135720 2.636378 3.829593 6.322728 5.804021 6.131339 6.538012 6.356064 6.782574 7.593858 3.815623 3.126667 2.514622 3.074123 5.211680 0.000000 3.896783 7.608503 5.853670 5.316042 6.022022 4.786776 4.267619 5.900687 7.349847 6.990282 5.158278 5.229831 8.284705 6.793336 3.480287 2.154192 6.257211 1.096459 5.635422 3.878725 6.849712 7.619695 5.339692 2.133361 3.217850 5.547404 7.842231 7.436923 7.287588 7.910043 8.096186 8.418973 9.289881 4.315898 3.817076 2.440989 2.509318 5.759280 1.756683 0.000000 4.473544 6.135162 5.284952 3.957910 2.885545 2.163092 3.320171 2.959827 3.557250 4.181825 4.282578 2.881982 3.089007 5.384412 5.886063 6.298431 6.193412 5.966959 1.075574 3.242413 7.325681 7.243813 2.238626 6.672091 6.332901 2.288501 4.476005 4.088700 4.436852 4.361400 2.484489 2.974324 4.077855 6.490199 6.261943 6.162223 7.390124 6.178258 4.923524 6.562510 0.000000 3.635812 6.617646 5.805042 2.699393 3.990561 2.142664 2.136433 4.544215 6.026761 5.029164 4.666902 2.734237 6.484759 5.443653 4.333888 3.679831 5.259539 3.334461 3.243127 1.077705 6.430012 7.114954 3.197734 4.690555 5.189377 4.186284 6.586440 6.531085 4.972899 5.960680 6.290587 6.258048 7.575370 4.981317 5.105491 3.113000 4.624519 4.603281 2.608202 3.320048 4.217529 0.000000 4.592782 3.271885 4.661403 5.436005 5.453616 6.909498 8.580832 5.712429 6.366409 4.747473 4.750548 5.752310 7.619221 3.286430 4.161204 4.873953 2.258190 6.370192 8.043627 7.367769 1.078529 2.179039 8.953311 7.115866 7.861783 6.578119 5.773244 6.788172 5.117692 5.354628 8.335822 7.518139 8.202268 3.104723 4.805680 4.622497 4.897161 2.761164 6.619380 6.945654 8.235181 6.900180 0.000000 5.031829 2.072972 3.859216 6.355955 5.338393 7.377623 9.296307 5.187532 5.156069 4.486404 4.423778 6.229919 6.409029 3.194067 5.003566 6.271382 3.303692 7.535558 8.160290 8.214992 2.242887 1.076627 9.269741 7.986740 8.325273 6.204765 4.269054 5.422677 5.210751 4.531647 7.293793 6.503682 6.666539 4.129256 5.267719 6.299607 6.510106 4.339623 7.564916 8.381953 8.018191 8.092677 2.742507 0.000000 5.681575 8.450825 6.951695 5.457403 5.181173 3.249121 2.153020 5.092978 5.935797 6.602769 5.945397 4.625706 5.649949 7.602706 6.801404 6.711308 8.098962 5.779650 2.198688 3.165695 9.226686 9.368960 1.078832 6.312606 5.852035 4.105402 6.940794 6.149633 6.769897 6.988270 4.806425 5.703346 6.556658 7.681770 7.053110 6.680163 7.733947 7.849250 4.715590 6.066406 2.756862 4.184476 9.972957 10.169637 0.000000 4.431494 7.983594 5.554904 7.075632 7.094513 6.386919 6.076216 6.475052 7.653507 8.011655 5.352525 6.739736 8.818878 7.573904 3.532175 2.882527 7.113828 2.209572 7.001548 5.820138 7.266669 7.792888 6.804420 1.090017 2.090451 6.168519 8.087570 7.398564 8.592634 8.765746 8.655602 9.231728 9.668687 4.347335 3.122304 3.854583 2.684645 6.950591 3.090028 2.546618 7.736585 5.525846 7.261351 8.278529 7.377890 0.000000 4.880984 8.409159 5.435402 7.786935 7.200573 6.477509 6.030270 6.209965 7.096134 8.326906 5.346326 7.092280 8.107902 8.163252 4.511216 4.474270 8.098835 3.502898 6.613378 6.133730 8.312937 8.486620 6.332209 2.113907 1.084354 5.657729 7.726163 6.572861 9.055410 8.859711 7.745920 8.741031 8.836933 5.470918 3.771129 5.454977 4.698616 8.130366 3.717938 4.127412 7.175196 6.268246 8.552712 8.868886 6.623399 2.432129 0.000000 3.718994 7.427560 4.643393 6.255876 5.652585 4.714975 4.302621 4.755420 5.767771 6.916289 4.210353 5.468482 6.621198 7.004147 3.868424 3.878902 7.088685 2.771961 4.770464 4.438726 7.577608 7.749445 4.506063 2.110223 1.086198 4.049330 6.524955 5.407838 7.577390 7.457838 6.187577 7.163991 7.449170 4.938737 3.446546 4.645223 4.514388 7.063602 2.439657 3.528843 5.364485 4.750358 7.997018 8.286561 4.858711 3.068741 1.850083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759397 0.2060787 0.1613530 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= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227495305 -1165.26227495 1 1.160503814935e+03 -7.516515315488e+03 2.790873147782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT443.400S Wed Jan 12 12:50:14 2022 GINC-FRESNEDILLAS PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.262275 RMSD=4.107e-09 Dipole=-0.9896343,-0.0151008,0.529497 Quadrupole=-9.0323145,10.4323419,-1.4000275,-0.2723935,5.7042066,10.0623605 PG=C01 [X(C18H23N3O4)] 0 0.0400686994 -1.1029836734 0.1985068565 0 -3.6236462473 0.3544549283 0.0913623091 0 -1.4537688092 -1.1223995891 1.8903161088 0 0.2460366647 1.3484311875 -2.2204662965 0 -0.471911404 1.631682431 -0.0584472146 0 1.8360387867 1.4577712388 -0.586284704 0 4.0032577151 0.9578796061 -0.6408996083 0 -0.3601219675 0.9689833216 1.2631127177 0 -1.1847004526 1.6573891373 2.3523258363 0 -1.8381954333 1.8736101787 -0.576214282 0 -0.691546876 -0.5335807156 1.166956378 0 0.4825568959 1.4559084826 -1.0348593986 0 -0.7918495474 3.1205217665 2.5627257681 0 -2.6425712927 0.6414638452 -0.8228896082 0 -0.182327992 -2.5172908597 -0.0513013923 0 0.8584704865 -2.963971392 -1.0604805124 0 -2.5988233793 -0.333612476 -1.7721049205 0 2.3060428854 -2.8535954707 -0.5406299998 0 2.4395637638 2.1914362168 0.4321303315 0 2.8437455371 0.7486611944 -1.2041152644 0 -3.6118232995 -1.2856323804 -1.4236490255 0 -4.1974730237 -0.819431662 -0.2879891815 0 3.7642503664 1.8660533321 0.3756472395 0 2.5721786977 -3.7395697799 0.6434348384 0 2.9175532026 -3.3092330224 1.854869571 0 0.6900576565 1.0023820739 1.5535850442 0 -2.2492398552 1.559522232 2.1290479462 0 -1.0309717192 1.0881932269 3.271725784 0 -1.7251771349 2.4335810661 -1.5019512913 0 -2.3660378012 2.5048430604 0.1378438656 0 0.251252386 3.2076849089 2.8825138394 0 -0.9079310723 3.7081677386 1.6482208558 0 -1.4118574945 3.5785568459 3.3366262435 0 -1.2002079938 -2.6332751894 -0.4293814349 0 -0.0949900183 -3.0539099246 0.8951351529 0 0.7480238987 -2.3696471581 -1.9730779871 0 0.6359333345 -4.003348329 -1.3287899531 0 -1.9102899016 -0.3592074651 -2.6011045245 0 2.5236828459 -1.8149599596 -0.2811316343 0 2.9861239724 -3.1244356838 -1.3569373169 0 1.8844271429 2.8852285436 1.03821198 0 2.6353932029 0.1049684839 -2.0429815381 0 -3.8709569693 -2.1909308093 -1.9494910868 0 -4.9889974428 -1.184804908 0.343768635 0 4.5643960889 2.2400950621 0.9951139714 0 2.4524276875 -4.8099626052 0.4759374307 0 3.0930137845 -3.9951680349 2.6761673848 0 3.0471819324 -2.2507791383 2.061502478 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/gas/CONF35/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2399.9376540984 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 -0.0615762810 0.000000 3.944416 0.000000 2.257021 3.182091 0.000000 3.450114 4.615949 5.088504 0.000000 2.794020 3.403996 3.513786 2.295650 0.000000 3.224728 5.611120 4.859390 2.282676 2.373919 0.000000 4.545176 7.685701 6.365041 4.094420 4.562938 2.224795 0.000000 2.363596 3.521539 2.441993 3.556224 1.482629 2.912440 4.760721 0.000000 3.709266 3.571841 2.830738 4.801343 2.514072 4.219022 6.030226 1.529777 0.000000 3.603912 2.437483 3.899696 2.706178 1.480994 3.697705 5.913148 2.527088 3.008347 0.000000 1.340662 3.246955 1.204549 3.986937 2.497643 3.664427 5.247284 1.541683 2.539419 3.185595 0.000000 2.874877 4.398009 4.353583 1.213737 1.376694 1.425881 3.577509 2.495572 3.780657 2.402233 3.191329 0.000000 4.911173 4.666673 4.346568 5.205424 3.031427 4.425698 6.159001 2.550392 1.529496 3.535898 3.912889 4.163853 0.000000 3.359004 1.371400 3.447601 3.285891 2.505328 4.558540 6.655846 3.109381 3.638610 1.491997 3.024353 3.236461 4.586207 0.000000 1.453317 4.484412 2.707797 4.453378 4.159073 4.490115 5.472071 3.730067 4.920379 4.722017 2.382973 4.146778 6.244164 4.077484 0.000000 2.391256 5.694565 4.176726 4.507489 4.888151 4.553275 5.044467 4.727810 6.097439 5.559561 3.642915 4.435911 7.271330 5.031193 1.516980 0.000000 3.382158 2.235220 3.917482 3.335195 3.364931 4.927802 6.821661 3.990124 4.793199 2.623079 3.509383 3.638794 5.829833 1.361506 3.683621 4.402054 0.000000 2.957297 6.771426 4.800284 4.972173 5.297853 4.337150 4.173480 4.997402 6.395582 6.286688 4.157387 4.705442 7.410657 6.064973 2.558228 1.542042 5.650182 0.000000 4.082323 6.344536 5.316564 3.543796 3.005109 1.392722 2.262343 3.165938 4.136139 4.406472 4.215393 2.554004 3.980536 5.459449 5.411112 5.595174 6.051435 5.139692 0.000000 3.640953 6.607633 5.616494 2.853206 3.617439 1.378414 1.305930 4.049756 5.449994 4.855959 4.445719 2.470639 5.747379 5.500591 4.599189 4.212551 5.578126 3.702106 2.218617 0.000000 4.000133 2.232775 3.958056 4.738807 4.498172 6.156837 7.977186 4.782838 5.367522 3.720849 3.975529 4.942788 6.577053 2.239210 3.893810 4.788762 1.433155 6.185416 7.221718 6.772069 0.000000 4.274791 1.360586 3.516350 5.308378 4.465474 6.455842 8.398534 4.508837 4.709852 3.591899 3.806586 5.257154 5.937009 2.199558 4.365792 5.546022 2.234793 6.818898 7.323534 7.271655 1.360166 0.000000 4.766140 7.546308 6.201032 4.402904 4.264790 2.193173 1.383933 4.313094 5.333190 5.682737 5.122357 3.595450 5.207211 6.632004 5.913668 5.816800 7.066829 5.024044 1.365232 2.142789 8.220526 8.428599 0.000000 3.682544 7.446749 4.961103 6.284952 6.213652 5.391332 5.075779 5.581475 6.794234 7.242012 4.604818 5.846040 7.877894 6.966863 3.092561 2.538046 6.646401 1.502594 5.936250 4.861215 6.966816 7.431214 5.737225 0.000000 3.986351 7.701939 4.887940 6.740860 6.289825 5.463812 5.061212 5.421851 6.460904 7.442391 4.604680 6.081637 7.456707 7.327577 3.724235 3.585846 7.241524 2.513955 5.701756 5.082257 7.581319 7.836744 5.448723 1.331183 0.000000 2.586752 4.600646 3.037117 3.815805 2.084428 2.469756 3.974297 1.090122 2.140500 3.418647 2.101784 2.636055 2.775055 4.109052 3.965453 4.753279 4.864343 4.676078 2.394218 3.508227 5.710089 5.531578 3.403546 5.182361 4.862359 0.000000 4.007101 2.737397 2.807574 5.018888 2.819439 4.906413 6.865006 2.160404 1.092097 2.754279 2.780847 4.181359 2.179170 3.116324 5.064233 6.347673 4.350306 6.881380 5.026303 6.140519 4.751126 3.911151 6.271399 7.316659 7.104625 3.046479 0.000000 3.923399 4.168338 2.640790 5.644701 3.420231 4.820849 6.377232 2.121032 1.092205 4.009381 2.678696 4.579592 2.165692 4.422974 4.976165 6.225596 5.469910 6.419301 4.617907 5.929744 5.860238 5.131991 5.655660 6.572511 6.077474 2.433375 1.735523 0.000000 4.302899 3.235058 4.922006 2.362096 2.073022 3.804328 5.977798 3.413796 3.968632 1.087810 4.122561 2.459290 4.226652 2.124717 5.384784 6.000309 2.914378 6.717820 4.598301 4.878803 4.171105 4.262399 5.829346 7.821620 8.111911 4.149457 3.771310 5.007992 0.000000 4.336985 2.491568 4.130410 3.704301 2.094912 4.390691 6.600565 2.765645 2.649088 1.089473 3.618703 3.254226 2.955872 2.114630 5.479616 6.460756 3.429129 7.141535 4.824794 5.659229 4.284617 3.819200 6.168066 7.977111 8.041641 3.688012 2.207299 3.689243 1.762018 0.000000 5.082357 5.562939 4.758275 5.431138 3.414089 4.195987 5.617260 2.829845 2.178641 4.255390 4.222449 4.297445 1.094497 5.356279 6.447528 7.348827 6.506089 7.258044 3.438873 5.428476 7.325046 6.786819 4.519459 7.659277 7.115858 2.611889 3.088141 2.507555 4.871247 3.857124 0.000000 5.113468 4.587625 4.867333 4.676188 2.722980 4.193646 6.076507 2.819847 2.185877 3.029704 4.274444 3.768959 1.093216 4.303491 6.493936 7.414491 5.558213 7.627413 3.871056 5.565032 6.456428 5.921921 5.180937 8.281881 7.995058 3.143851 2.578174 3.084668 3.495146 2.419774 1.765692 0.000000 5.820026 5.081199 4.918593 6.213160 4.024965 5.516864 7.211944 3.495065 2.170561 4.289397 4.704890 5.215777 1.092304 5.238582 7.081607 8.203268 6.543171 8.380244 5.019327 6.836432 7.152650 6.343484 6.204205 8.756757 8.269283 3.772792 2.497189 2.520158 4.982065 3.506498 1.763434 1.766764 0.000000 2.067443 3.882107 2.779934 4.599304 4.342565 5.097065 6.325914 4.067745 5.113505 4.554185 2.686214 4.463152 6.498126 3.599886 1.092006 2.178486 3.007903 3.514927 6.104751 5.328346 2.936085 3.506226 6.748176 4.075012 4.757171 4.552281 5.022507 5.251301 5.205673 5.299166 6.869658 6.679503 7.267356 0.000000 2.075968 4.971360 2.562693 5.404061 4.796474 5.126280 5.937128 4.048379 5.050467 5.429925 2.604194 4.939322 6.433512 4.805993 1.091481 2.177523 4.558878 2.804729 5.843971 5.244289 4.568554 4.819029 6.274523 2.765370 3.172018 4.183702 5.238997 4.866340 6.206133 6.052345 6.578535 6.852277 7.189203 1.775608 0.000000 2.611784 5.549247 4.618369 3.759960 4.600510 4.213799 4.841867 4.779892 6.217842 5.161879 3.911946 3.947861 7.286061 4.678232 2.140229 1.094648 3.922654 2.171068 5.426768 3.834997 4.526061 5.449829 5.705724 3.471364 4.499207 4.879682 6.422570 6.529123 5.423070 6.157437 7.411490 7.266074 8.260701 2.499621 3.066844 0.000000 3.331637 6.257100 4.798892 5.439545 5.881723 5.640514 6.035383 5.695100 6.993516 6.420773 4.475516 5.469315 8.242086 5.707785 2.123651 1.096274 4.911939 2.175407 6.687995 5.241333 5.043651 5.880681 6.865956 2.776382 3.977848 5.776535 7.157262 7.061665 6.858490 7.315695 8.359549 8.409137 9.134815 2.461189 2.526168 1.759730 0.000000 3.492123 3.270211 4.578617 2.776807 3.535206 4.625569 6.367666 4.370273 5.397186 3.015104 3.964092 3.387253 6.326497 2.167862 3.760940 4.101750 1.077949 5.314601 5.884516 5.077382 2.267130 3.285349 6.783306 6.484320 7.201835 5.086962 5.115736 6.112144 3.007004 3.989026 6.889489 5.966995 7.142203 3.223660 4.772885 3.391595 4.624046 0.000000 2.627794 6.529530 4.584206 4.353818 4.571927 3.358086 3.163418 4.295505 5.722273 5.720018 3.751879 3.928471 6.590847 5.746103 2.805100 2.168074 5.536918 1.092461 4.070262 2.743445 6.263383 6.794487 3.939572 2.135720 2.636378 3.829593 6.322728 5.804021 6.131339 6.538012 6.356064 6.782574 7.593858 3.815623 3.126667 2.514622 3.074123 5.211680 0.000000 3.896783 7.608503 5.853670 5.316042 6.022022 4.786776 4.267619 5.900687 7.349847 6.990282 5.158278 5.229831 8.284705 6.793336 3.480287 2.154192 6.257211 1.096459 5.635422 3.878725 6.849712 7.619695 5.339692 2.133361 3.217850 5.547404 7.842231 7.436923 7.287588 7.910043 8.096186 8.418973 9.289881 4.315898 3.817076 2.440989 2.509318 5.759280 1.756683 0.000000 4.473544 6.135162 5.284952 3.957910 2.885545 2.163092 3.320171 2.959827 3.557250 4.181825 4.282578 2.881982 3.089007 5.384412 5.886063 6.298431 6.193412 5.966959 1.075574 3.242413 7.325681 7.243813 2.238626 6.672091 6.332901 2.288501 4.476005 4.088700 4.436852 4.361400 2.484489 2.974324 4.077855 6.490199 6.261943 6.162223 7.390124 6.178258 4.923524 6.562510 0.000000 3.635812 6.617646 5.805042 2.699393 3.990561 2.142664 2.136433 4.544215 6.026761 5.029164 4.666902 2.734237 6.484759 5.443653 4.333888 3.679831 5.259539 3.334461 3.243127 1.077705 6.430012 7.114954 3.197734 4.690555 5.189377 4.186284 6.586440 6.531085 4.972899 5.960680 6.290587 6.258048 7.575370 4.981317 5.105491 3.113000 4.624519 4.603281 2.608202 3.320048 4.217529 0.000000 4.592782 3.271885 4.661403 5.436005 5.453616 6.909498 8.580832 5.712429 6.366409 4.747473 4.750548 5.752310 7.619221 3.286430 4.161204 4.873953 2.258190 6.370192 8.043627 7.367769 1.078529 2.179039 8.953311 7.115866 7.861783 6.578119 5.773244 6.788172 5.117692 5.354628 8.335822 7.518139 8.202268 3.104723 4.805680 4.622497 4.897161 2.761164 6.619380 6.945654 8.235181 6.900180 0.000000 5.031829 2.072972 3.859216 6.355955 5.338393 7.377623 9.296307 5.187532 5.156069 4.486404 4.423778 6.229919 6.409029 3.194067 5.003566 6.271382 3.303692 7.535558 8.160290 8.214992 2.242887 1.076627 9.269741 7.986740 8.325273 6.204765 4.269054 5.422677 5.210751 4.531647 7.293793 6.503682 6.666539 4.129256 5.267719 6.299607 6.510106 4.339623 7.564916 8.381953 8.018191 8.092677 2.742507 0.000000 5.681575 8.450825 6.951695 5.457403 5.181173 3.249121 2.153020 5.092978 5.935797 6.602769 5.945397 4.625706 5.649949 7.602706 6.801404 6.711308 8.098962 5.779650 2.198688 3.165695 9.226686 9.368960 1.078832 6.312606 5.852035 4.105402 6.940794 6.149633 6.769897 6.988270 4.806425 5.703346 6.556658 7.681770 7.053110 6.680163 7.733947 7.849250 4.715590 6.066406 2.756862 4.184476 9.972957 10.169637 0.000000 4.431494 7.983594 5.554904 7.075632 7.094513 6.386919 6.076216 6.475052 7.653507 8.011655 5.352525 6.739736 8.818878 7.573904 3.532175 2.882527 7.113828 2.209572 7.001548 5.820138 7.266669 7.792888 6.804420 1.090017 2.090451 6.168519 8.087570 7.398564 8.592634 8.765746 8.655602 9.231728 9.668687 4.347335 3.122304 3.854583 2.684645 6.950591 3.090028 2.546618 7.736585 5.525846 7.261351 8.278529 7.377890 0.000000 4.880984 8.409159 5.435402 7.786935 7.200573 6.477509 6.030270 6.209965 7.096134 8.326906 5.346326 7.092280 8.107902 8.163252 4.511216 4.474270 8.098835 3.502898 6.613378 6.133730 8.312937 8.486620 6.332209 2.113907 1.084354 5.657729 7.726163 6.572861 9.055410 8.859711 7.745920 8.741031 8.836933 5.470918 3.771129 5.454977 4.698616 8.130366 3.717938 4.127412 7.175196 6.268246 8.552712 8.868886 6.623399 2.432129 0.000000 3.718994 7.427560 4.643393 6.255876 5.652585 4.714975 4.302621 4.755420 5.767771 6.916289 4.210353 5.468482 6.621198 7.004147 3.868424 3.878902 7.088685 2.771961 4.770464 4.438726 7.577608 7.749445 4.506063 2.110223 1.086198 4.049330 6.524955 5.407838 7.577390 7.457838 6.187577 7.163991 7.449170 4.938737 3.446546 4.645223 4.514388 7.063602 2.439657 3.528843 5.364485 4.750358 7.997018 8.286561 4.858711 3.068741 1.850083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759397 0.2060787 0.1613530 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= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26227495306 -1165.26227495 1 1.160503814935e+03 -7.516515315488e+03 2.790873147782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6897 264.37 0.0262 0.000 92 93 0.69960 -1165.08993079 2 Singlet-A 4.9463 250.66 0.0237 0.000 89 93 0.15206 91 93 0.66963 3 Singlet-A 5.2028 238.30 0.0576 0.000 89 93 0.57282 89 94 -0.17961 89 97 0.14897 91 93 -0.17540 92 94 -0.16633 4 Singlet-A 5.4179 228.84 0.0351 0.000 88 93 0.25365 89 93 0.16173 92 94 0.53632 92 95 0.14208 92 97 -0.23113 5 Singlet-A 5.4620 226.99 0.0117 0.000 85 93 0.19794 86 93 -0.26849 88 93 0.45947 89 94 -0.10031 91 94 -0.10621 92 94 -0.24483 92 97 0.10993 6 Singlet-A 5.5208 224.58 0.0002 0.000 90 93 0.70047 7 Singlet-A 5.5719 222.52 0.0218 0.000 85 93 -0.17020 86 93 0.34911 88 93 0.39713 89 93 0.15348 89 94 0.21927 89 97 -0.12960 91 94 0.18187 92 94 -0.10505 8 Singlet-A 5.7210 216.72 0.0134 0.000 86 93 -0.15435 91 94 0.56393 92 95 -0.28121 92 96 -0.11401 9 Singlet-A 5.7284 216.44 0.0379 0.000 86 93 -0.16253 91 94 0.29194 92 94 -0.10497 92 95 0.47687 92 96 0.19656 92 98 -0.19394 92 99 0.16273 10 Singlet-A 5.8142 213.24 0.0985 0.000 86 93 0.27674 87 93 0.13752 89 93 -0.16713 89 94 -0.26907 89 97 0.15366 92 94 0.15826 92 96 0.19494 92 97 0.37766 PT26418S Wed Jan 12 13:50:58 2022 GINC-FRESNEDILLAS PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.262275 RMSD=4.412e-09 PG=C01 [X(C18H23N3O4)] 0 0.0400686994 -1.1029836734 0.1985068565 0 -3.6236462473 0.3544549283 0.0913623091 0 -1.4537688092 -1.1223995891 1.8903161088 0 0.2460366647 1.3484311875 -2.2204662965 0 -0.471911404 1.631682431 -0.0584472146 0 1.8360387867 1.4577712388 -0.586284704 0 4.0032577151 0.9578796061 -0.6408996083 0 -0.3601219675 0.9689833216 1.2631127177 0 -1.1847004526 1.6573891373 2.3523258363 0 -1.8381954333 1.8736101787 -0.576214282 0 -0.691546876 -0.5335807156 1.166956378 0 0.4825568959 1.4559084826 -1.0348593986 0 -0.7918495474 3.1205217665 2.5627257681 0 -2.6425712927 0.6414638452 -0.8228896082 0 -0.182327992 -2.5172908597 -0.0513013923 0 0.8584704865 -2.963971392 -1.0604805124 0 -2.5988233793 -0.333612476 -1.7721049205 0 2.3060428854 -2.8535954707 -0.5406299998 0 2.4395637638 2.1914362168 0.4321303315 0 2.8437455371 0.7486611944 -1.2041152644 0 -3.6118232995 -1.2856323804 -1.4236490255 0 -4.1974730237 -0.819431662 -0.2879891815 0 3.7642503664 1.8660533321 0.3756472395 0 2.5721786977 -3.7395697799 0.6434348384 0 2.9175532026 -3.3092330224 1.854869571 0 0.6900576565 1.0023820739 1.5535850442 0 -2.2492398552 1.559522232 2.1290479462 0 -1.0309717192 1.0881932269 3.271725784 0 -1.7251771349 2.4335810661 -1.5019512913 0 -2.3660378012 2.5048430604 0.1378438656 0 0.251252386 3.2076849089 2.8825138394 0 -0.9079310723 3.7081677386 1.6482208558 0 -1.4118574945 3.5785568459 3.3366262435 0 -1.2002079938 -2.6332751894 -0.4293814349 0 -0.0949900183 -3.0539099246 0.8951351529 0 0.7480238987 -2.3696471581 -1.9730779871 0 0.6359333345 -4.003348329 -1.3287899531 0 -1.9102899016 -0.3592074651 -2.6011045245 0 2.5236828459 -1.8149599596 -0.2811316343 0 2.9861239724 -3.1244356838 -1.3569373169 0 1.8844271429 2.8852285436 1.03821198 0 2.6353932029 0.1049684839 -2.0429815381 0 -3.8709569693 -2.1909308093 -1.9494910868 0 -4.9889974428 -1.184804908 0.343768635 0 4.5643960889 2.2400950621 0.9951139714 0 2.4524276875 -4.8099626052 0.4759374307 0 3.0930137845 -3.9951680349 2.6761673848 0 3.0471819324 -2.2507791383 2.061502478 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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/gas/CONF35/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2399.9376540984 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 -0.0615762810 0.000000 3.944416 0.000000 2.257021 3.182091 0.000000 3.450114 4.615949 5.088504 0.000000 2.794020 3.403996 3.513786 2.295650 0.000000 3.224728 5.611120 4.859390 2.282676 2.373919 0.000000 4.545176 7.685701 6.365041 4.094420 4.562938 2.224795 0.000000 2.363596 3.521539 2.441993 3.556224 1.482629 2.912440 4.760721 0.000000 3.709266 3.571841 2.830738 4.801343 2.514072 4.219022 6.030226 1.529777 0.000000 3.603912 2.437483 3.899696 2.706178 1.480994 3.697705 5.913148 2.527088 3.008347 0.000000 1.340662 3.246955 1.204549 3.986937 2.497643 3.664427 5.247284 1.541683 2.539419 3.185595 0.000000 2.874877 4.398009 4.353583 1.213737 1.376694 1.425881 3.577509 2.495572 3.780657 2.402233 3.191329 0.000000 4.911173 4.666673 4.346568 5.205424 3.031427 4.425698 6.159001 2.550392 1.529496 3.535898 3.912889 4.163853 0.000000 3.359004 1.371400 3.447601 3.285891 2.505328 4.558540 6.655846 3.109381 3.638610 1.491997 3.024353 3.236461 4.586207 0.000000 1.453317 4.484412 2.707797 4.453378 4.159073 4.490115 5.472071 3.730067 4.920379 4.722017 2.382973 4.146778 6.244164 4.077484 0.000000 2.391256 5.694565 4.176726 4.507489 4.888151 4.553275 5.044467 4.727810 6.097439 5.559561 3.642915 4.435911 7.271330 5.031193 1.516980 0.000000 3.382158 2.235220 3.917482 3.335195 3.364931 4.927802 6.821661 3.990124 4.793199 2.623079 3.509383 3.638794 5.829833 1.361506 3.683621 4.402054 0.000000 2.957297 6.771426 4.800284 4.972173 5.297853 4.337150 4.173480 4.997402 6.395582 6.286688 4.157387 4.705442 7.410657 6.064973 2.558228 1.542042 5.650182 0.000000 4.082323 6.344536 5.316564 3.543796 3.005109 1.392722 2.262343 3.165938 4.136139 4.406472 4.215393 2.554004 3.980536 5.459449 5.411112 5.595174 6.051435 5.139692 0.000000 3.640953 6.607633 5.616494 2.853206 3.617439 1.378414 1.305930 4.049756 5.449994 4.855959 4.445719 2.470639 5.747379 5.500591 4.599189 4.212551 5.578126 3.702106 2.218617 0.000000 4.000133 2.232775 3.958056 4.738807 4.498172 6.156837 7.977186 4.782838 5.367522 3.720849 3.975529 4.942788 6.577053 2.239210 3.893810 4.788762 1.433155 6.185416 7.221718 6.772069 0.000000 4.274791 1.360586 3.516350 5.308378 4.465474 6.455842 8.398534 4.508837 4.709852 3.591899 3.806586 5.257154 5.937009 2.199558 4.365792 5.546022 2.234793 6.818898 7.323534 7.271655 1.360166 0.000000 4.766140 7.546308 6.201032 4.402904 4.264790 2.193173 1.383933 4.313094 5.333190 5.682737 5.122357 3.595450 5.207211 6.632004 5.913668 5.816800 7.066829 5.024044 1.365232 2.142789 8.220526 8.428599 0.000000 3.682544 7.446749 4.961103 6.284952 6.213652 5.391332 5.075779 5.581475 6.794234 7.242012 4.604818 5.846040 7.877894 6.966863 3.092561 2.538046 6.646401 1.502594 5.936250 4.861215 6.966816 7.431214 5.737225 0.000000 3.986351 7.701939 4.887940 6.740860 6.289825 5.463812 5.061212 5.421851 6.460904 7.442391 4.604680 6.081637 7.456707 7.327577 3.724235 3.585846 7.241524 2.513955 5.701756 5.082257 7.581319 7.836744 5.448723 1.331183 0.000000 2.586752 4.600646 3.037117 3.815805 2.084428 2.469756 3.974297 1.090122 2.140500 3.418647 2.101784 2.636055 2.775055 4.109052 3.965453 4.753279 4.864343 4.676078 2.394218 3.508227 5.710089 5.531578 3.403546 5.182361 4.862359 0.000000 4.007101 2.737397 2.807574 5.018888 2.819439 4.906413 6.865006 2.160404 1.092097 2.754279 2.780847 4.181359 2.179170 3.116324 5.064233 6.347673 4.350306 6.881380 5.026303 6.140519 4.751126 3.911151 6.271399 7.316659 7.104625 3.046479 0.000000 3.923399 4.168338 2.640790 5.644701 3.420231 4.820849 6.377232 2.121032 1.092205 4.009381 2.678696 4.579592 2.165692 4.422974 4.976165 6.225596 5.469910 6.419301 4.617907 5.929744 5.860238 5.131991 5.655660 6.572511 6.077474 2.433375 1.735523 0.000000 4.302899 3.235058 4.922006 2.362096 2.073022 3.804328 5.977798 3.413796 3.968632 1.087810 4.122561 2.459290 4.226652 2.124717 5.384784 6.000309 2.914378 6.717820 4.598301 4.878803 4.171105 4.262399 5.829346 7.821620 8.111911 4.149457 3.771310 5.007992 0.000000 4.336985 2.491568 4.130410 3.704301 2.094912 4.390691 6.600565 2.765645 2.649088 1.089473 3.618703 3.254226 2.955872 2.114630 5.479616 6.460756 3.429129 7.141535 4.824794 5.659229 4.284617 3.819200 6.168066 7.977111 8.041641 3.688012 2.207299 3.689243 1.762018 0.000000 5.082357 5.562939 4.758275 5.431138 3.414089 4.195987 5.617260 2.829845 2.178641 4.255390 4.222449 4.297445 1.094497 5.356279 6.447528 7.348827 6.506089 7.258044 3.438873 5.428476 7.325046 6.786819 4.519459 7.659277 7.115858 2.611889 3.088141 2.507555 4.871247 3.857124 0.000000 5.113468 4.587625 4.867333 4.676188 2.722980 4.193646 6.076507 2.819847 2.185877 3.029704 4.274444 3.768959 1.093216 4.303491 6.493936 7.414491 5.558213 7.627413 3.871056 5.565032 6.456428 5.921921 5.180937 8.281881 7.995058 3.143851 2.578174 3.084668 3.495146 2.419774 1.765692 0.000000 5.820026 5.081199 4.918593 6.213160 4.024965 5.516864 7.211944 3.495065 2.170561 4.289397 4.704890 5.215777 1.092304 5.238582 7.081607 8.203268 6.543171 8.380244 5.019327 6.836432 7.152650 6.343484 6.204205 8.756757 8.269283 3.772792 2.497189 2.520158 4.982065 3.506498 1.763434 1.766764 0.000000 2.067443 3.882107 2.779934 4.599304 4.342565 5.097065 6.325914 4.067745 5.113505 4.554185 2.686214 4.463152 6.498126 3.599886 1.092006 2.178486 3.007903 3.514927 6.104751 5.328346 2.936085 3.506226 6.748176 4.075012 4.757171 4.552281 5.022507 5.251301 5.205673 5.299166 6.869658 6.679503 7.267356 0.000000 2.075968 4.971360 2.562693 5.404061 4.796474 5.126280 5.937128 4.048379 5.050467 5.429925 2.604194 4.939322 6.433512 4.805993 1.091481 2.177523 4.558878 2.804729 5.843971 5.244289 4.568554 4.819029 6.274523 2.765370 3.172018 4.183702 5.238997 4.866340 6.206133 6.052345 6.578535 6.852277 7.189203 1.775608 0.000000 2.611784 5.549247 4.618369 3.759960 4.600510 4.213799 4.841867 4.779892 6.217842 5.161879 3.911946 3.947861 7.286061 4.678232 2.140229 1.094648 3.922654 2.171068 5.426768 3.834997 4.526061 5.449829 5.705724 3.471364 4.499207 4.879682 6.422570 6.529123 5.423070 6.157437 7.411490 7.266074 8.260701 2.499621 3.066844 0.000000 3.331637 6.257100 4.798892 5.439545 5.881723 5.640514 6.035383 5.695100 6.993516 6.420773 4.475516 5.469315 8.242086 5.707785 2.123651 1.096274 4.911939 2.175407 6.687995 5.241333 5.043651 5.880681 6.865956 2.776382 3.977848 5.776535 7.157262 7.061665 6.858490 7.315695 8.359549 8.409137 9.134815 2.461189 2.526168 1.759730 0.000000 3.492123 3.270211 4.578617 2.776807 3.535206 4.625569 6.367666 4.370273 5.397186 3.015104 3.964092 3.387253 6.326497 2.167862 3.760940 4.101750 1.077949 5.314601 5.884516 5.077382 2.267130 3.285349 6.783306 6.484320 7.201835 5.086962 5.115736 6.112144 3.007004 3.989026 6.889489 5.966995 7.142203 3.223660 4.772885 3.391595 4.624046 0.000000 2.627794 6.529530 4.584206 4.353818 4.571927 3.358086 3.163418 4.295505 5.722273 5.720018 3.751879 3.928471 6.590847 5.746103 2.805100 2.168074 5.536918 1.092461 4.070262 2.743445 6.263383 6.794487 3.939572 2.135720 2.636378 3.829593 6.322728 5.804021 6.131339 6.538012 6.356064 6.782574 7.593858 3.815623 3.126667 2.514622 3.074123 5.211680 0.000000 3.896783 7.608503 5.853670 5.316042 6.022022 4.786776 4.267619 5.900687 7.349847 6.990282 5.158278 5.229831 8.284705 6.793336 3.480287 2.154192 6.257211 1.096459 5.635422 3.878725 6.849712 7.619695 5.339692 2.133361 3.217850 5.547404 7.842231 7.436923 7.287588 7.910043 8.096186 8.418973 9.289881 4.315898 3.817076 2.440989 2.509318 5.759280 1.756683 0.000000 4.473544 6.135162 5.284952 3.957910 2.885545 2.163092 3.320171 2.959827 3.557250 4.181825 4.282578 2.881982 3.089007 5.384412 5.886063 6.298431 6.193412 5.966959 1.075574 3.242413 7.325681 7.243813 2.238626 6.672091 6.332901 2.288501 4.476005 4.088700 4.436852 4.361400 2.484489 2.974324 4.077855 6.490199 6.261943 6.162223 7.390124 6.178258 4.923524 6.562510 0.000000 3.635812 6.617646 5.805042 2.699393 3.990561 2.142664 2.136433 4.544215 6.026761 5.029164 4.666902 2.734237 6.484759 5.443653 4.333888 3.679831 5.259539 3.334461 3.243127 1.077705 6.430012 7.114954 3.197734 4.690555 5.189377 4.186284 6.586440 6.531085 4.972899 5.960680 6.290587 6.258048 7.575370 4.981317 5.105491 3.113000 4.624519 4.603281 2.608202 3.320048 4.217529 0.000000 4.592782 3.271885 4.661403 5.436005 5.453616 6.909498 8.580832 5.712429 6.366409 4.747473 4.750548 5.752310 7.619221 3.286430 4.161204 4.873953 2.258190 6.370192 8.043627 7.367769 1.078529 2.179039 8.953311 7.115866 7.861783 6.578119 5.773244 6.788172 5.117692 5.354628 8.335822 7.518139 8.202268 3.104723 4.805680 4.622497 4.897161 2.761164 6.619380 6.945654 8.235181 6.900180 0.000000 5.031829 2.072972 3.859216 6.355955 5.338393 7.377623 9.296307 5.187532 5.156069 4.486404 4.423778 6.229919 6.409029 3.194067 5.003566 6.271382 3.303692 7.535558 8.160290 8.214992 2.242887 1.076627 9.269741 7.986740 8.325273 6.204765 4.269054 5.422677 5.210751 4.531647 7.293793 6.503682 6.666539 4.129256 5.267719 6.299607 6.510106 4.339623 7.564916 8.381953 8.018191 8.092677 2.742507 0.000000 5.681575 8.450825 6.951695 5.457403 5.181173 3.249121 2.153020 5.092978 5.935797 6.602769 5.945397 4.625706 5.649949 7.602706 6.801404 6.711308 8.098962 5.779650 2.198688 3.165695 9.226686 9.368960 1.078832 6.312606 5.852035 4.105402 6.940794 6.149633 6.769897 6.988270 4.806425 5.703346 6.556658 7.681770 7.053110 6.680163 7.733947 7.849250 4.715590 6.066406 2.756862 4.184476 9.972957 10.169637 0.000000 4.431494 7.983594 5.554904 7.075632 7.094513 6.386919 6.076216 6.475052 7.653507 8.011655 5.352525 6.739736 8.818878 7.573904 3.532175 2.882527 7.113828 2.209572 7.001548 5.820138 7.266669 7.792888 6.804420 1.090017 2.090451 6.168519 8.087570 7.398564 8.592634 8.765746 8.655602 9.231728 9.668687 4.347335 3.122304 3.854583 2.684645 6.950591 3.090028 2.546618 7.736585 5.525846 7.261351 8.278529 7.377890 0.000000 4.880984 8.409159 5.435402 7.786935 7.200573 6.477509 6.030270 6.209965 7.096134 8.326906 5.346326 7.092280 8.107902 8.163252 4.511216 4.474270 8.098835 3.502898 6.613378 6.133730 8.312937 8.486620 6.332209 2.113907 1.084354 5.657729 7.726163 6.572861 9.055410 8.859711 7.745920 8.741031 8.836933 5.470918 3.771129 5.454977 4.698616 8.130366 3.717938 4.127412 7.175196 6.268246 8.552712 8.868886 6.623399 2.432129 0.000000 3.718994 7.427560 4.643393 6.255876 5.652585 4.714975 4.302621 4.755420 5.767771 6.916289 4.210353 5.468482 6.621198 7.004147 3.868424 3.878902 7.088685 2.771961 4.770464 4.438726 7.577608 7.749445 4.506063 2.110223 1.086198 4.049330 6.524955 5.407838 7.577390 7.457838 6.187577 7.163991 7.449170 4.938737 3.446546 4.645223 4.514388 7.063602 2.439657 3.528843 5.364485 4.750358 7.997018 8.286561 4.858711 3.068741 1.850083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759397 0.2060787 0.1613530 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.70D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.09D-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 -1165.26853560032 -1165.34246525711 -0.073929656789 -1165.34238344022 0.000081816890 -1165.34275602424 -0.000372584022 -1165.34283873849 -0.000082714249 -1165.34284686022 -0.000008121732 -1165.34284737343 -0.000000513203 -1165.34284743014 -0.000000056709 -1165.34284743470 -0.000000004563 -1165.34284743521 -0.000000000515 -1165.34284743537 -0.000000000157 -1165.34284744 11 1.160158249941e+03 -7.516610806031e+03 2.791233630837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT23175S Wed Jan 12 14:44:21 2022 GINC-FRESNEDILLAS PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3428474 RMSD=5.825e-09 Dipole=-0.9564677,0.0053105,0.5092231 Quadrupole=-8.7507943,10.162404,-1.4116097,-0.4533238,5.464656,9.8910162 PG=C01 [X(C18H23N3O4)] 0 0.0400686994 -1.1029836734 0.1985068565 0 -3.6236462473 0.3544549283 0.0913623091 0 -1.4537688092 -1.1223995891 1.8903161088 0 0.2460366647 1.3484311875 -2.2204662965 0 -0.471911404 1.631682431 -0.0584472146 0 1.8360387867 1.4577712388 -0.586284704 0 4.0032577151 0.9578796061 -0.6408996083 0 -0.3601219675 0.9689833216 1.2631127177 0 -1.1847004526 1.6573891373 2.3523258363 0 -1.8381954333 1.8736101787 -0.576214282 0 -0.691546876 -0.5335807156 1.166956378 0 0.4825568959 1.4559084826 -1.0348593986 0 -0.7918495474 3.1205217665 2.5627257681 0 -2.6425712927 0.6414638452 -0.8228896082 0 -0.182327992 -2.5172908597 -0.0513013923 0 0.8584704865 -2.963971392 -1.0604805124 0 -2.5988233793 -0.333612476 -1.7721049205 0 2.3060428854 -2.8535954707 -0.5406299998 0 2.4395637638 2.1914362168 0.4321303315 0 2.8437455371 0.7486611944 -1.2041152644 0 -3.6118232995 -1.2856323804 -1.4236490255 0 -4.1974730237 -0.819431662 -0.2879891815 0 3.7642503664 1.8660533321 0.3756472395 0 2.5721786977 -3.7395697799 0.6434348384 0 2.9175532026 -3.3092330224 1.854869571 0 0.6900576565 1.0023820739 1.5535850442 0 -2.2492398552 1.559522232 2.1290479462 0 -1.0309717192 1.0881932269 3.271725784 0 -1.7251771349 2.4335810661 -1.5019512913 0 -2.3660378012 2.5048430604 0.1378438656 0 0.251252386 3.2076849089 2.8825138394 0 -0.9079310723 3.7081677386 1.6482208558 0 -1.4118574945 3.5785568459 3.3366262435 0 -1.2002079938 -2.6332751894 -0.4293814349 0 -0.0949900183 -3.0539099246 0.8951351529 0 0.7480238987 -2.3696471581 -1.9730779871 0 0.6359333345 -4.003348329 -1.3287899531 0 -1.9102899016 -0.3592074651 -2.6011045245 0 2.5236828459 -1.8149599596 -0.2811316343 0 2.9861239724 -3.1244356838 -1.3569373169 0 1.8844271429 2.8852285436 1.03821198 0 2.6353932029 0.1049684839 -2.0429815381 0 -3.8709569693 -2.1909308093 -1.9494910868 0 -4.9889974428 -1.184804908 0.343768635 0 4.5643960889 2.2400950621 0.9951139714 0 2.4524276875 -4.8099626052 0.4759374307 0 3.0930137845 -3.9951680349 2.6761673848 0 3.0471819324 -2.2507791383 2.061502478