Gaussian 16 GINC-FRESNEDILLAS PAULAPLA Optimization pefurazoate CONF5 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-3045731/Gau-27045.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045731/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF5/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 CONF5 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 1.3283 1.4327 1.352 1.342 1.1983 1.2038 1.4654 1.4628 1.3671 1.4134 1.3784 1.3623 1.2963 1.3688 1.5229 1.5325 1.0927 1.5213 1.0905 1.0907 1.49 1.0877 1.0901 1.0907 1.0893 1.0916 1.3563 1.5167 1.0902 1.0914 1.5295 1.095 1.0912 1.4247 1.077 1.4972 1.095 1.0927 1.3592 1.0764 1.0785 1.3536 1.0772 1.077 1.0782 1.3271 1.0882 1.0821 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.408 107.746 116.645 120.9524 114.9806 129.5495 123.7212 106.7134 105.693 113.1555 111.0822 107.7662 112.2441 106.7362 105.3457 112.6225 111.3231 107.1367 110.9856 109.3722 105.0278 114.575 107.621 108.3429 109.9274 109.5024 106.5509 125.1072 110.0089 124.8209 124.9796 119.6926 115.2958 112.5649 110.5925 111.3518 107.4313 107.4247 107.2293 117.2543 109.6989 133.0172 112.4814 104.5192 109.5704 110.8768 110.884 108.2516 114.7668 106.8505 109.7047 109.0972 110.2471 105.7316 106.2614 125.7463 127.9904 113.1119 107.6742 111.0458 108.6266 110.0505 106.0258 105.1132 122.5047 132.2981 111.8121 121.8382 126.3179 105.925 127.5367 126.5368 110.366 116.6727 132.9612 110.6545 121.5941 127.7477 125.5128 115.6615 118.8053 121.1664 122.0874 116.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.3814 -178.3935 -82.0397 157.5914 41.7791 -177.7229 0.5559 -0.4386 179.6588 -52.0246 75.2858 -169.7941 159.5611 -73.1285 41.7916 -62.802 174.6179 59.7708 87.4925 -35.0877 -149.9347 143.1256 -38.9509 -5.7791 172.1445 136.9858 -41.0557 -41.3673 140.5912 -178.9084 -1.8644 -0.3386 176.7054 179.6802 -2.2477 1.0061 179.0781 -1.2181 -179.1853 0.9894 -178.3584 -58.1282 67.2635 -178.429 175.1738 -59.4345 54.8729 60.2411 -174.3672 -60.0598 52.6134 -130.1518 -179.5804 -2.3456 -63.804 113.4308 61.8539 -177.9695 -58.8513 -63.721 56.4556 175.5738 -179.1406 -58.9639 60.1543 105.5206 -72.2629 -133.1564 49.06 -16.4224 165.7941 -0.4522 -179.9837 177.455 -2.0765 -62.5638 176.3575 62.191 54.066 -67.0126 178.8208 174.3499 53.2713 -60.8953 -65.5665 174.4026 58.7404 54.2726 -65.7583 178.5796 169.9643 49.9335 -65.7287 0.1797 179.7437 179.6973 -0.7388 134.6955 -46.9779 -105.8198 72.5069 9.8472 -171.8262 -0.387 178.9105 -177.0161 2.2813 0.1581 -179.9609 -179.4116 0.4695 177.8501 -0.4927 -0.4286 -178.7714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2416.5889430964 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= 1.47D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00403 0.00460 0.00510 0.00588 0.00621 0.00858 0.00889 0.01160 0.01494 0.01593 0.01684 0.01743 0.01860 0.02093 0.02151 0.02278 0.02299 0.02317 0.02400 0.02453 0.02516 0.02567 0.02614 0.02646 0.02930 0.03053 0.03094 0.03543 0.03635 0.03824 0.04477 0.04713 0.04901 0.04961 0.05073 0.05303 0.05461 0.05501 0.05515 0.05623 0.05924 0.06429 0.06670 0.07065 0.08447 0.08556 0.08679 0.09528 0.10305 0.11739 0.12321 0.12685 0.12982 0.13530 0.14080 0.15046 0.15799 0.15972 0.15982 0.15999 0.15999 0.15999 0.16001 0.16017 0.16066 0.16094 0.16121 0.19135 0.20353 0.21242 0.21947 0.22180 0.22216 0.22620 0.22852 0.23111 0.23421 0.23889 0.24158 0.24771 0.24826 0.25301 0.26500 0.27787 0.28172 0.29165 0.29871 0.30296 0.30880 0.31053 0.32202 0.32756 0.33173 0.33813 0.34222 0.34296 0.34450 0.34535 0.34643 0.34712 0.34736 0.34759 0.34778 0.34808 0.34853 0.34920 0.35044 0.35101 0.35217 0.35543 0.35790 0.36034 0.36194 0.36331 0.36343 0.36372 0.36407 0.36748 0.40077 0.40390 0.42826 0.44864 0.45335 0.46912 0.47763 0.48476 0.51698 0.52499 0.52911 0.55294 0.55743 0.60066 0.60792 0.67351 1.03690 1.04111 1.20540 -1.05584125e-07 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 2.53716 2.74988 2.59224 2.57131 2.27722 2.29168 2.80237 2.79932 2.60039 2.69843 2.62935 2.59800 2.47041 2.61475 2.88993 2.91307 2.06042 2.89079 2.06337 2.06411 2.81926 2.05542 2.05860 2.06579 2.06416 2.06838 2.57276 2.87645 2.06021 2.06121 2.90927 2.07298 2.06484 2.70776 2.03716 2.84456 2.07380 2.06806 2.58174 2.03369 2.03677 2.57025 2.03800 2.03455 2.03860 2.51688 2.06116 2.05024 2.05157 2.04961 1.87134 2.04187 2.11184 1.99784 2.26684 2.15547 1.86086 1.84358 1.97482 1.94384 1.87013 1.95164 1.88703 1.82742 1.96717 1.92022 1.86347 1.94520 1.92379 1.83783 1.99530 1.86123 1.89108 1.92051 1.90509 1.88746 2.18132 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0.00003 -0.00000 0.00003 0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00033 -0.00023 -0.00022 -0.00012 0.00018 0.00009 -0.00076 -0.00085 -0.00076 -0.00091 0.00007 -0.00009 0.00071 0.00069 -0.00005 -0.00007 0.00001 0.00003 0.00004 0.00006 -0.00021 -0.00019 -0.00020 -0.00021 -0.00018 -0.00019 -0.00014 -0.00012 -0.00012 0.00000 0.00008 -0.00001 0.00007 -0.00008 -0.00001 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 -0.00022 -0.00024 -0.00016 -0.00019 -0.00023 -0.00025 -0.00004 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 0.00001 0.00004 0.00005 -0.00010 -0.00007 -0.00007 0.00010 0.00009 0.00012 0.00005 0.00004 0.00007 0.00007 0.00006 0.00009 0.00000 0.00001 0.00001 0.00002 0.00068 0.00062 0.00072 0.00066 0.00065 0.00058 -0.00007 -0.00009 0.00011 0.00009 0.00004 0.00000 0.00003 -0.00000 -0.00008 -0.00009 -0.00001 -0.00002 2.53714 2.74982 2.59222 2.57128 2.27724 2.29168 2.80237 2.79932 2.60045 2.69849 2.62934 2.59803 2.47043 2.61474 2.88997 2.91304 2.06044 2.89082 2.06337 2.06410 2.81927 2.05542 2.05860 2.06579 2.06417 2.06838 2.57279 2.87647 2.06022 2.06122 2.90928 2.07298 2.06484 2.70776 2.03716 2.84459 2.07381 2.06806 2.58177 2.03369 2.03677 2.57029 2.03800 2.03455 2.03860 2.51689 2.06116 2.05025 2.05157 2.04970 1.87136 2.04179 2.11188 1.99784 2.26690 2.15543 1.86084 1.84359 1.97483 1.94385 1.87021 1.95161 1.88698 1.82740 1.96719 1.92021 1.86346 1.94521 1.92377 1.83783 1.99533 1.86127 1.89109 1.92049 1.90507 1.88744 2.18134 1.91859 2.18210 2.17988 2.08912 2.01387 1.95213 1.93185 1.93900 1.88284 1.87684 1.87823 2.03609 1.91542 2.33028 1.94364 1.81342 1.88938 1.94950 1.94726 1.91530 1.99179 1.87375 1.89503 1.91248 1.92576 1.85978 1.85844 2.18343 2.24114 1.97828 1.88088 1.92372 1.89704 1.91907 1.86054 1.83726 2.12571 2.31905 1.95142 2.11524 2.21587 1.85432 2.22489 2.20397 1.92523 2.02551 2.33243 1.93143 2.11979 2.23185 2.19069 2.01485 2.07745 2.11391 2.12635 2.04268 0.06936 -3.12163 -1.43014 2.75197 0.71667 -3.08739 0.00517 -0.00435 3.13404 -0.89691 1.31916 -2.97511 2.80283 -1.26429 0.72463 -1.07484 3.08184 1.05371 1.54460 -0.58191 -2.61004 2.49672 -0.67186 -0.09976 3.01485 2.41422 -0.70189 -0.72020 2.44688 -3.14069 -0.04484 -0.00534 3.09051 -3.13032 -0.02512 0.01702 3.12222 -0.02096 -3.12359 0.01736 -3.10948 -1.03232 1.15044 3.13614 3.03889 -1.06153 0.92417 1.03617 -3.06426 -1.07856 0.91038 -2.28064 3.13905 -0.05197 -1.10509 1.98708 1.04613 -3.13691 -1.05129 -1.12294 0.97720 3.06283 3.12615 -1.05689 1.02873 1.81320 -1.26474 -2.37628 0.82896 -0.30767 2.89758 -0.00397 -3.12681 3.07719 -0.04565 -1.09440 3.06573 1.06144 0.92453 -1.19853 3.08037 3.07548 0.95242 -1.05187 -1.17514 3.00804 0.98416 0.92641 -1.17359 3.08571 2.96891 0.86890 -1.15498 0.00127 3.13860 3.12328 -0.02257 2.33414 -0.82949 -1.85824 1.26131 0.17230 -2.99133 -0.00716 3.11849 -3.09570 0.02995 0.00192 -3.13570 -3.13549 0.01008 3.11305 -0.00439 -0.00577 -3.12321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.001704 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.889303e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3426 1.4552 1.3718 1.3607 1.2051 1.2127 1.483 1.4813 1.3761 1.4279 1.3914 1.3748 1.3073 1.3837 1.5293 1.5415 1.0903 1.5297 1.0919 1.0923 1.4919 1.0877 1.0894 1.0932 1.0923 1.0945 1.3614 1.5222 1.0902 1.0907 1.5395 1.097 1.0927 1.4329 1.078 1.5053 1.0974 1.0944 1.3662 1.0762 1.0778 1.3601 1.0785 1.0766 1.0788 1.3319 1.0907 1.0849 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.434 107.2201 116.9907 120.9995 114.4678 129.8802 123.4994 106.6192 105.6296 113.1491 111.3738 107.1506 111.8209 108.1186 104.7034 112.7104 110.0205 106.769 111.4519 110.2248 105.2997 114.3222 106.6406 108.3512 110.0373 109.1538 108.1438 124.9804 109.9264 125.0272 124.9 119.701 115.3811 111.8475 110.6867 111.0966 107.8795 107.5357 107.615 116.6568 109.7451 133.5181 111.3607 103.8993 108.2513 111.6996 111.571 109.7416 114.1205 107.3606 108.5767 109.5774 110.3371 106.5571 106.4812 125.1011 128.4077 113.3435 107.7652 110.2203 108.6941 109.9561 106.6032 105.2662 121.7941 132.8731 111.808 121.194 126.9603 106.245 127.4764 126.2781 110.3078 116.0514 133.6405 110.6637 121.4538 127.8762 125.5166 115.4423 119.0295 121.1184 121.8316 117.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.9819 -178.8529 -81.9284 157.689 41.0731 -176.8968 0.293 -0.2459 179.5691 -51.386 75.5872 -170.4575 160.5885 -72.4383 41.517 -61.5866 176.5746 60.3704 88.4998 -33.339 -149.5432 143.0704 -38.4813 -5.7032 172.745 138.314 -40.2209 -41.2206 140.2445 -179.905 -2.5167 -0.3101 177.0782 -179.3949 -1.4791 0.9779 178.8936 -1.2014 -178.97 0.9925 -178.1637 -59.1353 65.9262 179.6988 174.1275 -60.8109 52.9617 59.3762 -175.5623 -61.7896 52.1608 -130.6755 179.8549 -2.9815 -63.312 113.8517 59.9309 -179.7402 -60.2423 -64.3471 55.9818 175.4797 179.1077 -60.5634 58.9345 103.9014 -72.4502 -136.1416 47.5068 -17.615 166.0334 -0.2255 -179.1505 176.3104 -2.6146 -62.7023 175.6539 60.816 52.9712 -68.6726 176.4895 176.2178 54.574 -60.2639 -67.3362 172.343 56.3815 53.0767 -67.2442 176.7943 170.1018 49.7809 -66.1806 0.0727 179.8284 178.9503 -1.294 133.6972 -47.5619 -106.5106 72.2303 9.8352 -171.4239 -0.4066 178.6815 -177.3773 1.7108 0.1076 -179.6627 -179.6519 0.5777 178.3694 -0.246 -0.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0625584118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.940731 0.000000 2.243000 3.149065 0.000000 3.415752 4.593865 5.036885 0.000000 2.770455 3.384439 3.478568 2.281404 0.000000 3.095204 5.544110 4.747266 2.265447 2.348967 0.000000 4.240908 7.515443 6.069696 4.092788 4.485384 2.201966 0.000000 2.346444 3.496727 2.425208 3.526484 1.465366 2.852755 4.591791 0.000000 3.692459 3.548806 2.825895 4.767728 2.494285 4.170959 5.876222 1.522870 0.000000 3.583757 2.427541 3.855061 2.698850 1.462766 3.667328 5.841370 2.491891 2.969255 0.000000 1.328276 3.230789 1.198310 3.945300 2.472110 3.556906 4.976380 1.532477 2.536638 3.153900 0.000000 2.818383 4.363092 4.291672 1.203785 1.367062 1.413365 3.545353 2.465117 3.750933 2.386949 3.137346 0.000000 4.877067 4.632402 4.332847 5.155941 2.999094 4.399143 6.077977 2.532956 1.521317 3.481424 3.896127 4.129627 0.000000 3.346061 1.351951 3.391726 3.279028 2.484506 4.501165 6.522097 3.071591 3.597077 1.490030 2.988400 3.209236 4.533372 0.000000 1.432652 4.497834 2.714811 4.385603 4.117059 4.318831 5.081862 3.702896 4.905566 4.695549 2.372227 4.058095 6.206997 4.068161 0.000000 2.452481 5.703642 3.220440 5.642580 5.196107 5.072091 5.315677 4.462047 5.534533 5.963712 3.141515 5.156741 6.833970 5.439452 1.516706 0.000000 3.358018 2.214391 3.849946 3.314909 3.330439 4.844548 6.655621 3.942220 4.745580 2.610982 3.459536 3.591916 5.769226 1.356313 3.663451 5.146752 0.000000 3.050490 6.817122 4.288559 5.792178 5.565490 4.777459 4.392884 4.886900 6.078060 6.597544 3.912029 5.261474 7.165766 6.355690 2.565811 1.529493 6.114446 0.000000 3.996025 6.307380 5.263837 3.490783 2.990481 1.378444 2.243515 3.149461 4.133981 4.378811 4.160905 2.525624 3.995374 5.416749 5.283621 5.789098 5.980995 5.338739 0.000000 3.342761 6.445405 5.338593 2.872150 3.543840 1.362273 1.296347 3.888143 5.305805 4.789763 4.185738 2.447684 5.665686 5.373757 4.229173 4.790746 5.419971 4.181101 2.199081 0.000000 3.982319 2.213040 3.894303 4.710984 4.461400 6.059262 7.764010 4.736255 5.321961 3.703728 3.931615 4.889355 6.519603 2.225237 3.897448 5.239706 1.424739 6.462189 7.146936 6.571227 0.000000 4.266392 1.341991 3.469364 5.277443 4.429958 6.363366 8.183191 4.467875 4.669363 3.569521 3.776989 5.205656 5.885072 2.175937 4.388847 5.575333 2.218202 6.863194 7.261323 7.068935 1.353605 0.000000 4.574396 7.446412 6.031188 4.368917 4.218816 2.173571 1.368782 4.218908 5.255956 5.634329 4.961747 3.563763 5.181080 6.545289 5.661223 5.899847 6.949523 5.106600 1.359169 2.124613 8.078797 8.293215 0.000000 3.772235 7.538163 5.424638 5.841306 6.183698 5.078461 4.401313 5.817255 7.162828 7.165442 4.907008 5.578241 8.185263 6.891707 3.130607 2.525614 6.412861 1.497205 5.817982 4.159457 6.840297 7.494973 5.437215 0.000000 4.291326 8.102199 6.220443 5.604327 6.277855 4.739181 3.654030 6.122945 7.550860 7.346638 5.493500 5.431409 8.384119 7.274931 3.976458 3.675781 6.816482 2.512185 5.445001 3.573334 7.464515 8.190528 4.868254 1.327075 0.000000 2.586090 4.581508 3.030209 3.804886 2.078107 2.426311 3.808778 1.092725 2.114610 3.390603 2.104486 2.626349 2.734562 4.084773 3.947771 4.435424 4.834693 4.524921 2.379196 3.364795 5.679260 5.500615 3.301333 5.479693 5.667804 0.000000 4.018427 2.738458 2.809409 5.020060 2.831484 4.881323 6.730537 2.171620 1.090459 2.752670 2.797495 4.181429 2.166044 3.106408 5.081870 5.849958 4.336148 6.618295 5.038463 6.018101 4.732852 3.891004 6.210962 7.673728 8.149951 3.038687 0.000000 3.920959 4.166564 2.670743 5.613042 3.401151 4.753883 6.167744 2.118399 1.090707 3.978460 2.697140 4.546026 2.145891 4.396874 4.985341 5.328668 5.439726 5.868553 4.596201 5.743845 5.836817 5.116706 5.535994 7.108587 7.611452 2.398665 1.730757 0.000000 4.295384 3.212680 4.881570 2.380790 2.070311 3.816710 5.989971 3.390056 3.931536 1.087743 4.098942 2.474233 4.168863 2.123249 5.364050 6.704331 2.909003 7.236935 4.590849 4.897601 4.154205 4.232829 5.832299 7.627772 7.656131 4.136628 3.764037 4.977182 0.000000 4.324093 2.499453 4.101666 3.694133 2.081279 4.365900 6.532820 2.736390 2.610916 1.090130 3.600298 3.241158 2.895699 2.119700 5.467834 6.630092 3.426279 7.303086 4.806297 5.597024 4.280144 3.811054 6.127223 8.011744 8.239149 3.652878 2.204939 3.658173 1.745608 0.000000 5.110193 4.545248 4.858912 4.665917 2.729530 4.240843 6.108278 2.834347 2.185743 2.988901 4.277391 3.785655 1.090698 4.259048 6.478766 7.293727 5.509940 7.620751 3.951150 5.586355 6.402880 5.863211 5.247566 8.492354 8.583912 3.153282 2.563919 3.072987 3.447685 2.352987 0.000000 5.786972 5.077759 4.907487 6.179529 4.006468 5.486214 7.112657 3.475913 2.160250 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1.076181 3.241768 7.349673 7.287407 2.241727 6.746314 6.492434 2.368399 4.613550 4.238144 4.468236 4.433576 3.121392 4.233802 2.631466 6.141012 6.523586 7.466903 6.339751 6.185831 6.673683 5.018282 0.000000 3.258852 6.440267 5.468208 2.774061 3.927291 2.141658 2.136591 4.379894 5.887595 4.979290 4.360078 2.734542 6.442279 5.310978 3.869752 4.537387 5.089572 3.978575 3.243336 1.077810 6.196888 6.884151 3.198778 3.713451 3.087050 4.048551 6.432173 6.345500 4.992366 5.916857 6.286269 7.527298 6.253906 3.355192 4.778350 5.300826 5.226256 4.467897 4.948741 3.391633 4.217585 0.000000 4.576434 3.272076 4.568049 5.453752 5.430439 6.830774 8.363398 5.657813 6.288936 4.746257 4.689957 5.725853 7.556257 3.286130 4.173681 5.450223 2.257580 6.713743 7.986634 7.171309 1.078461 2.179189 8.815421 6.980367 7.630567 6.534177 5.690777 6.694836 5.123950 5.358576 7.472974 8.139040 8.265981 4.217203 3.296503 5.476829 5.717719 2.758867 7.570708 6.933986 8.247837 6.641138 0.000000 5.052663 2.073004 3.814157 6.370385 5.318323 7.311282 9.084019 5.139903 5.072945 4.486435 4.399787 6.208910 6.330359 3.194194 5.074841 6.085414 3.303504 7.462575 8.123643 8.025563 2.242826 1.076638 9.143757 8.221141 9.004136 6.160257 4.181113 5.324756 5.219225 4.537710 6.437192 6.583776 7.212926 5.643342 4.137259 6.317052 5.845263 4.339010 8.138896 7.509001 8.067356 7.841639 2.742769 0.000000 5.479426 8.383776 6.786994 5.463688 5.175110 3.247721 2.153154 5.029385 5.918039 6.615584 5.791571 4.627522 5.711375 7.562759 6.540084 6.556745 8.026646 5.605764 2.199998 3.167363 9.111236 9.259245 1.078779 6.041138 5.483152 4.021457 6.924377 6.093948 6.819222 7.017200 5.819447 6.620981 4.866536 6.635836 7.470431 7.565412 6.665801 7.789749 5.973274 4.544436 2.761554 4.185516 9.833170 10.044167 0.000000 4.413793 7.979178 5.891980 6.596669 6.998217 6.052220 5.424114 6.627327 7.939050 7.860310 5.539004 6.431136 9.071268 7.405238 3.442842 2.786681 6.766748 2.205944 6.847294 5.140081 7.005173 7.738753 6.488331 1.090717 2.091274 6.390654 8.331746 7.844227 8.293070 8.728325 9.358247 9.985691 8.940303 3.035941 4.207735 2.539355 3.767384 6.426850 2.614211 3.089015 7.753729 4.554116 6.912039 8.332866 7.131344 0.000000 5.191031 8.902493 7.188092 6.163565 7.134056 5.522746 4.333199 7.118339 8.587150 8.129099 6.465546 6.172208 9.422320 8.008698 4.760739 4.557936 7.408112 3.506502 6.285760 4.259599 8.044652 8.902173 5.650836 2.108217 1.084943 6.702180 9.119232 8.696142 8.298296 9.081473 9.517367 10.449538 9.147819 4.054080 5.709214 4.717274 5.527487 6.786935 4.050020 3.739453 7.332647 3.600097 8.069930 9.691261 6.239787 2.421999 0.000000 4.225205 8.102832 6.213176 5.249591 5.874663 4.048454 2.626635 5.754695 7.183736 7.073138 5.364263 4.968117 7.873121 7.214175 4.268494 4.064560 6.914834 2.795401 4.588781 2.802918 7.705576 8.354636 3.867038 2.116072 1.085644 5.161707 7.857027 7.280008 7.311431 7.928030 8.012076 8.899776 7.485707 3.846390 5.344888 4.631563 4.824682 6.414614 3.401183 2.484394 5.633018 2.543209 7.972779 9.159194 4.434147 3.072854 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909301 0.2021021 0.1583712 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2404.0109801071 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 -0.0623535349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2322.5249961403 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 -0.0571137447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.1079737973 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 -0.0610941287 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2400.2185967203 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 -0.0619855391 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2402.6638972847 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 -0.0623356643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2409.6567803962 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 -0.0633878535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.9437954283 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 -0.0616283349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2405.3116340539 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 -0.0625574828 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2401.9896992092 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 -0.0622508567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.2747208735 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 -0.0623805376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.2362108948 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 -0.0624026624 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.5469276459 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 -0.0624383842 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.3682017825 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 -0.0624196640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.3876906180 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 -0.0624243598 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= 1.56D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.55078584416 -1164.73221988384 -0.181434039685 -1165.12670897050 -0.394489086652 -1165.23039201159 -0.103683041096 -1165.25794831679 -0.027556305203 -1165.25885136581 -0.000903049016 -1165.25900282576 -0.000151459948 -1165.25901784625 -0.000015020491 -1165.25901895942 -0.000001113174 -1165.25901917243 -0.000000213006 -1165.25901919250 -0.000000020071 -1165.25901919445 -0.000000001949 -1165.25901919469 -0.000000000237 -1165.25901919427 0.000000000420 -1165.25901919451 -0.000000000239 -1165.25901919462 -0.000000000119 -1165.25901919 16 1.161162891389e+03 -7.550347167906e+03 2.807398872637e+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. -1.00920788e+00 -1.43884094e-01 7.34734080e-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 0.008254068 0.004518288 -0.006994457 -0.004547065 0.009192707 0.015155568 -0.008404358 -0.007505326 0.007302864 -0.004053986 -0.000841862 -0.015934521 0.001399578 0.003649702 0.000772774 -0.003534773 0.000970335 0.000023507 0.013798587 -0.006358127 -0.000933214 0.003346147 0.000101259 0.007069623 -0.002634325 -0.000600128 0.003735979 -0.008009460 0.005575753 -0.002136827 0.000734298 0.006050374 0.003565169 -0.000206389 0.001803266 0.004509726 0.000476975 0.003948968 0.001127791 0.008185374 0.007728992 -0.005941039 -0.002923625 -0.010332289 -0.005643081 -0.001864796 -0.002788908 0.003241316 0.004092622 -0.001896503 -0.007350468 0.002059091 0.000879167 0.001970807 -0.001825133 0.008819168 0.008083742 -0.002772046 -0.010232122 -0.012155975 0.000014482 -0.005660201 -0.005441728 -0.010877755 -0.011413880 0.002389409 0.007580402 0.005681505 0.008874031 0.000171397 -0.002097664 -0.000474719 0.003359344 0.002374956 -0.001858377 -0.000717600 -0.001280543 -0.001782163 -0.000638428 -0.001197183 -0.001681094 0.000271106 -0.001787728 0.000382047 0.001704833 -0.000857881 -0.001075342 -0.000828740 -0.001458613 0.000444806 -0.000126155 0.000346482 -0.001857824 -0.001325135 0.000714292 0.001686085 0.002016613 -0.000022984 0.000317652 0.000925769 0.001015306 -0.000414667 -0.000793776 0.002061172 0.001472384 -0.000342326 -0.001468114 -0.000792491 -0.001194761 0.001900951 0.000699966 0.001000238 0.000648859 0.000080231 0.000683227 -0.001260089 0.001255865 -0.000663756 0.001649279 -0.000227845 -0.000711559 -0.000548170 -0.000529214 -0.001167507 0.000512960 0.000320250 -0.000229446 -0.000797989 -0.000294313 0.000205099 0.000539997 0.000535552 0.000487628 0.000412698 0.000376940 -0.000874428 -0.001533841 -0.000428033 0.000598743 -0.000587996 -0.001894352 -0.000098294 0.001431704 0.000447662 0.015934521 0.004458413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26245935868 -1165.26246341490 -0.000004056224 -1165.26246341271 0.000000002189 -1165.26246346947 -0.000000056763 -1165.26246347456 -0.000000005089 -1165.26246347494 -0.000000000377 -1165.26246347496 -0.000000000017 -1165.26246347510 -0.000000000146 -1165.26246347511 -0.000000000001 -1165.26246348 9 1.160504981813e+03 -7.523562371959e+03 2.794469660412e+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) PT77952.300S Thu Jan 13 00:05:02 2022 -1.01865048e+00 -1.66886046e-01 7.44378761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2624635 3.945E-9 8.364E-6 -8.1021691,9.4821557,-1.3799866,0.7593836,4.8822962,8.7983254 C01 [X(C18H23N3O4)] -1.0045312 0.0016695 0.7813538 -0.000014683 -0.000007766 0.000011828 0.000000807 0.000011523 -0.000007821 -0.000007689 0.000007722 -0.000002473 0.000008765 -0.000002867 0.000020615 -0.000015017 -0.000014813 0.000009014 0.000027960 0.000018192 -0.000025241 -0.000010477 0.000000474 0.000005666 -0.000004455 -0.000015643 -0.000026351 0.000000065 -0.000006415 -0.000004763 0.000015584 -0.000003983 0.000006886 0.000014587 0.000010951 -0.000004280 -0.000005318 0.000001156 -0.000003596 0.000002362 0.000000216 0.000003019 0.000002585 -0.000017407 0.000017535 -0.000004553 0.000024613 -0.000004222 0.000007103 0.000002947 0.000007139 -0.000006696 0.000002565 -0.000011651 -0.000010884 -0.000006765 0.000002732 -0.000011259 -0.000015616 -0.000002984 0.000008055 0.000012350 0.000026452 -0.000004306 0.000003645 -0.000002753 0.000012129 -0.000001810 -0.000001134 0.000001861 -0.000011414 -0.000018004 -0.000001349 -0.000002921 0.000003166 0.000002993 -0.000001253 -0.000007883 -0.000001248 0.000000647 0.000012913 -0.000004471 0.000000409 -0.000000054 -0.000002668 0.000004008 -0.000001958 -0.000003722 0.000002696 0.000002962 -0.000007672 0.000003390 -0.000004850 -0.000000516 0.000000203 0.000006611 0.000004304 0.000001840 -0.000002608 -0.000003752 0.000003257 0.000000502 -0.000003087 -0.000006077 -0.000000657 0.000003937 -0.000008324 -0.000003725 -0.000002961 0.000005336 0.000001030 -0.000002381 -0.000005794 -0.000000792 0.000002471 0.000000873 0.000000064 0.000005450 0.000005807 0.000000029 0.000001110 -0.000001758 0.000002267 0.000001938 0.000007721 -0.000003947 0.000003017 -0.000000551 -0.000003481 0.000000442 -0.000001334 0.000000307 -0.000001355 0.000001504 -0.000001103 -0.000000056 -0.000002907 0.000001524 -0.000000731 0.000002947 -0.000001714 0.000001717 0.000000818 0.000002043 0.000002064 -0.000002390 0.000003741 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 CONF5 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 CONF5 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/CONF5/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 1.3426 1.4552 1.3718 1.3607 1.2051 1.2127 1.483 1.4813 1.3761 1.4279 1.3914 1.3748 1.3073 1.3837 1.5293 1.5415 1.0903 1.5297 1.0919 1.0923 1.4919 1.0877 1.0894 1.0932 1.0923 1.0945 1.3614 1.5222 1.0902 1.0907 1.5395 1.097 1.0927 1.4329 1.078 1.5053 1.0974 1.0944 1.3662 1.0762 1.0778 1.3601 1.0785 1.0766 1.0788 1.3319 1.0907 1.0849 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.434 107.2201 116.9907 120.9995 114.4678 129.8802 123.4994 106.6192 105.6296 113.1491 111.3738 107.1506 111.8209 108.1186 104.7034 112.7104 110.0205 106.769 111.4519 110.2248 105.2997 114.3222 106.6406 108.3512 110.0373 109.1538 108.1438 124.9804 109.9264 125.0272 124.9 119.701 115.3811 111.8475 110.6867 111.0966 107.8795 107.5357 107.615 116.6568 109.7451 133.5181 111.3607 103.8993 108.2513 111.6996 111.571 109.7416 114.1205 107.3606 108.5767 109.5774 110.3371 106.5571 106.4812 125.1011 128.4077 113.3435 107.7652 110.2203 108.6941 109.9561 106.6032 105.2662 121.7941 132.8731 111.808 121.194 126.9603 106.245 127.4764 126.2781 110.3078 116.0514 133.6405 110.6637 121.4538 127.8762 125.5166 115.4423 119.0295 121.1184 121.8316 117.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.9819 -178.8529 -81.9284 157.689 41.0731 -176.8968 0.293 -0.2459 179.5691 -51.386 75.5872 -170.4575 160.5885 -72.4383 41.517 -61.5866 176.5746 60.3704 88.4998 -33.339 -149.5432 143.0704 -38.4813 -5.7032 172.745 138.314 -40.2209 -41.2206 140.2445 -179.905 -2.5167 -0.3101 177.0782 -179.3949 -1.4791 0.9779 178.8936 -1.2014 -178.97 0.9925 -178.1637 -59.1353 65.9262 179.6988 174.1275 -60.8109 52.9617 59.3762 -175.5623 -61.7896 52.1608 -130.6755 179.8549 -2.9815 -63.312 113.8517 59.9309 -179.7402 -60.2423 -64.3471 55.9818 175.4797 179.1077 -60.5634 58.9345 103.9014 -72.4502 -136.1416 47.5068 -17.615 166.0334 -0.2255 -179.1505 176.3104 -2.6146 -62.7023 175.6539 60.816 52.9712 -68.6726 176.4895 176.2178 54.574 -60.2639 -67.3362 172.343 56.3815 53.0767 -67.2442 176.7943 170.1018 49.7809 -66.1806 0.0727 179.8284 178.9503 -1.294 133.6972 -47.5619 -106.5106 72.2303 9.8352 -171.4239 -0.4066 178.6815 -177.3773 1.7108 0.1076 -179.6627 -179.6519 0.5777 178.3694 -0.246 -0.3302 -178.9457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00243 0.00311 0.00337 0.00463 0.00523 0.00564 0.00586 0.00711 0.00846 0.01057 0.01146 0.01207 0.01245 0.01477 0.01541 0.01911 0.02061 0.02161 0.02336 0.02593 0.02854 0.03184 0.03598 0.03775 0.03847 0.03907 0.03992 0.04224 0.04360 0.04527 0.04559 0.04612 0.04616 0.04719 0.04824 0.05090 0.05158 0.05356 0.05533 0.05663 0.05964 0.06127 0.06542 0.07137 0.07264 0.07372 0.07907 0.08498 0.08928 0.09062 0.09538 0.09884 0.09990 0.10540 0.10603 0.10641 0.10821 0.11178 0.11462 0.11592 0.12189 0.12576 0.13205 0.13462 0.14227 0.14349 0.15717 0.16008 0.16207 0.17008 0.18280 0.19705 0.19921 0.20790 0.20973 0.21414 0.21738 0.22215 0.23033 0.23227 0.23985 0.24053 0.24449 0.24587 0.26567 0.26732 0.27829 0.28384 0.28996 0.30353 0.30700 0.31443 0.31925 0.32302 0.32411 0.32524 0.32885 0.32937 0.33181 0.33381 0.33480 0.33596 0.33749 0.33840 0.33969 0.34168 0.34171 0.34268 0.34473 0.34848 0.35172 0.35368 0.35384 0.35526 0.36514 0.36855 0.37115 0.37143 0.37532 0.37554 0.37762 0.37922 0.39646 0.42194 0.43094 0.43788 0.45036 0.45848 0.46117 0.46581 0.54135 0.56138 0.58005 0.62090 0.83077 0.85806 1.02235 Angle between quadratic step and forces= 77.72 degrees. 1 2 0.00096817 0.00000073 0.00000031 0.00000002 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 2.53716 2.74988 2.59224 2.57131 2.27722 2.29168 2.80237 2.79932 2.60039 2.69843 2.62935 2.59800 2.47041 2.61475 2.88993 2.91307 2.06042 2.89079 2.06337 2.06411 2.81926 2.05542 2.05860 2.06579 2.06416 2.06838 2.57276 2.87645 2.06021 2.06121 2.90927 2.07298 2.06484 2.70776 2.03716 2.84456 2.07380 2.06806 2.58174 2.03369 2.03677 2.57025 2.03800 2.03455 2.03860 2.51688 2.06116 2.05024 2.05157 2.04961 1.87134 2.04187 2.11184 1.99784 2.26684 2.15547 1.86086 1.84358 1.97482 1.94384 1.87013 1.95164 1.88703 1.82742 1.96717 1.92022 1.86347 1.94520 1.92379 1.83783 1.99530 1.86123 1.89108 1.92051 1.90509 1.88746 2.18132 1.91858 2.18214 2.17992 2.08918 2.01378 1.95211 1.93185 1.93900 1.88285 1.87685 1.87824 2.03605 1.91541 2.33033 1.94361 1.81338 1.88934 1.94953 1.94728 1.91535 1.99178 1.87380 1.89502 1.91249 1.92575 1.85977 1.85845 2.18343 2.24114 1.97822 1.88086 1.92371 1.89707 1.91910 1.86058 1.83724 2.12571 2.31907 1.95142 2.11524 2.21587 1.85433 2.22488 2.20397 1.92523 2.02548 2.33247 1.93145 2.11977 2.23186 2.19068 2.01485 2.07746 2.11392 2.12636 2.04267 0.06950 -3.12157 -1.42992 2.75219 0.71686 -3.08743 0.00511 -0.00429 3.13407 -0.89686 1.31925 -2.97504 2.80280 -1.26429 0.72461 -1.07489 3.08181 1.05366 1.54461 -0.58188 -2.61002 2.49705 -0.67163 -0.09954 3.01497 2.41403 -0.70199 -0.71943 2.44773 -3.13993 -0.04392 -0.00541 3.09060 -3.13103 -0.02582 0.01707 3.12228 -0.02097 -3.12362 0.01732 -3.10954 -1.03211 1.15063 3.13634 3.03910 -1.06135 0.92436 1.03631 -3.06414 -1.07843 0.91038 -2.28072 3.13906 -0.05204 -1.10500 1.98709 1.04599 -3.13706 -1.05143 -1.12307 0.97707 3.06270 3.12602 -1.05703 1.02860 1.81342 -1.26449 -2.37612 0.82915 -0.30744 2.89783 -0.00394 -3.12677 3.07720 -0.04563 -1.09436 3.06574 1.06144 0.92452 -1.19856 3.08032 3.07558 0.95250 -1.05180 -1.17524 3.00795 0.98404 0.92636 -1.17363 3.08564 2.96884 0.86884 -1.15507 0.00127 3.13860 3.12327 -0.02258 2.33346 -0.83011 -1.85896 1.26066 0.17166 -2.99191 -0.00710 3.11858 -3.09582 0.02986 0.00188 -3.13571 -3.13552 0.01008 3.11313 -0.00429 -0.00576 -3.12319 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 -0.00003 -0.00000 0.00000 -0.00003 -0.00007 -0.00003 0.00002 0.00005 -0.00005 -0.00003 -0.00001 -0.00005 0.00003 -0.00007 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00008 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00007 -0.00002 -0.00012 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00005 0.00008 0.00010 -0.00001 -0.00004 -0.00007 0.00004 -0.00005 0.00001 -0.00000 0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00004 0.00006 0.00006 -0.00004 -0.00003 -0.00010 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00027 -0.00020 -0.00041 -0.00041 -0.00042 -0.00010 0.00012 -0.00010 -0.00003 -0.00003 -0.00004 0.00006 -0.00004 -0.00005 0.00006 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 -0.00002 0.00003 0.00005 -0.00000 -0.00114 -0.00119 -0.00090 -0.00113 0.00014 -0.00009 0.00083 0.00084 -0.00012 -0.00012 0.00005 0.00004 0.00005 0.00000 -0.00017 -0.00013 -0.00013 -0.00018 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00042 -0.00035 -0.00042 -0.00034 -0.00054 -0.00047 0.00034 0.00032 0.00031 0.00028 0.00026 0.00025 0.00032 0.00030 0.00029 -0.00041 -0.00069 -0.00036 -0.00064 -0.00048 -0.00076 -0.00009 0.00002 0.00017 0.00029 -0.00017 -0.00016 -0.00007 -0.00011 -0.00010 -0.00001 -0.00025 -0.00023 -0.00015 0.00021 0.00020 0.00026 0.00018 0.00016 0.00022 0.00013 0.00012 0.00017 0.00003 0.00010 -0.00009 -0.00002 0.00174 0.00159 0.00181 0.00167 0.00165 0.00150 -0.00012 -0.00007 0.00015 0.00020 0.00005 -0.00004 -0.00002 -0.00012 -0.00017 -0.00013 -0.00002 0.00002 -0.00004 -0.00009 -0.00003 -0.00000 0.00000 -0.00003 -0.00007 -0.00003 0.00002 0.00005 -0.00005 -0.00003 -0.00001 -0.00005 0.00003 -0.00007 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00008 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00007 -0.00002 -0.00012 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00005 0.00008 0.00010 -0.00001 -0.00004 -0.00007 0.00004 -0.00005 0.00001 -0.00000 0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00004 0.00006 0.00006 -0.00004 -0.00003 -0.00010 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00027 -0.00020 -0.00041 -0.00041 -0.00042 -0.00010 0.00012 -0.00010 -0.00003 -0.00003 -0.00004 0.00006 -0.00004 -0.00005 0.00006 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 -0.00002 0.00003 0.00005 -0.00000 -0.00114 -0.00119 -0.00090 -0.00113 0.00014 -0.00009 0.00083 0.00084 -0.00012 -0.00012 0.00005 0.00004 0.00005 0.00000 -0.00017 -0.00013 -0.00013 -0.00018 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00042 -0.00035 -0.00042 -0.00034 -0.00054 -0.00047 0.00034 0.00032 0.00031 0.00028 0.00026 0.00025 0.00032 0.00030 0.00029 -0.00041 -0.00069 -0.00036 -0.00064 -0.00048 -0.00076 -0.00009 0.00002 0.00017 0.00029 -0.00017 -0.00016 -0.00007 -0.00011 -0.00010 -0.00001 -0.00025 -0.00023 -0.00015 0.00021 0.00020 0.00026 0.00018 0.00016 0.00022 0.00013 0.00012 0.00017 0.00003 0.00010 -0.00009 -0.00002 0.00174 0.00159 0.00181 0.00167 0.00165 0.00150 -0.00012 -0.00007 0.00015 0.00020 0.00005 -0.00004 -0.00002 -0.00012 -0.00017 -0.00013 -0.00002 0.00002 2.53711 2.74979 2.59221 2.57131 2.27723 2.29165 2.80230 2.79929 2.60041 2.69848 2.62930 2.59798 2.47039 2.61470 2.88996 2.91300 2.06045 2.89081 2.06338 2.06409 2.81927 2.05541 2.05861 2.06578 2.06416 2.06837 2.57276 2.87648 2.06022 2.06120 2.90923 2.07297 2.06485 2.70776 2.03716 2.84462 2.07380 2.06806 2.58176 2.03370 2.03678 2.57025 2.03800 2.03455 2.03860 2.51689 2.06115 2.05024 2.05157 2.04969 1.87134 2.04184 2.11189 1.99782 2.26682 2.15548 1.86087 1.84358 1.97484 1.94386 1.87020 1.95162 1.88691 1.82746 1.96718 1.92026 1.86346 1.94520 1.92375 1.83781 1.99533 1.86127 1.89114 1.92048 1.90507 1.88739 2.18133 1.91859 2.18211 2.17991 2.08913 2.01384 1.95213 1.93186 1.93903 1.88282 1.87685 1.87821 2.03602 1.91543 2.33035 1.94356 1.81346 1.88945 1.94951 1.94724 1.91528 1.99182 1.87375 1.89503 1.91248 1.92579 1.85971 1.85843 2.18342 2.24115 1.97826 1.88092 1.92376 1.89703 1.91907 1.86048 1.83723 2.12570 2.31908 1.95142 2.11527 2.21584 1.85432 2.22490 2.20396 1.92524 2.02547 2.33247 1.93145 2.11976 2.23186 2.19067 2.01488 2.07743 2.11393 2.12632 2.04270 0.06923 -3.12177 -1.43033 2.75178 0.71645 -3.08753 0.00523 -0.00440 3.13404 -0.89689 1.31920 -2.97498 2.80276 -1.26433 0.72467 -1.07497 3.08171 1.05360 1.54455 -0.58195 -2.61005 2.49702 -0.67159 -0.09956 3.01500 2.41409 -0.70199 -0.72057 2.44653 -3.14083 -0.04505 -0.00527 3.09051 -3.13020 -0.02498 0.01695 3.12217 -0.02092 -3.12357 0.01737 -3.10954 -1.03227 1.15050 3.13621 3.03892 -1.06149 0.92422 1.03616 -3.06425 -1.07854 0.90995 -2.28107 3.13864 -0.05238 -1.10554 1.98662 1.04633 -3.13674 -1.05111 -1.12279 0.97733 3.06295 3.12634 -1.05673 1.02889 1.81301 -1.26519 -2.37648 0.82851 -0.30792 2.89707 -0.00403 -3.12674 3.07737 -0.04535 -1.09453 3.06558 1.06137 0.92441 -1.19866 3.08031 3.07533 0.95226 -1.05195 -1.17502 3.00815 0.98430 0.92654 -1.17347 3.08586 2.96897 0.86896 -1.15490 0.00130 3.13870 3.12318 -0.02260 2.33519 -0.82852 -1.85715 1.26232 0.17331 -2.99041 -0.00721 3.11851 -3.09567 0.03006 0.00193 -3.13575 -3.13554 0.00997 3.11296 -0.00442 -0.00579 -3.12317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003628 0.000968 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.812762e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2403.3876906180 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 -0.0624243598 0.000000 3.979985 0.000000 2.260494 3.177136 0.000000 3.442561 4.629361 5.079440 0.000000 2.794837 3.391859 3.514306 2.296470 0.000000 3.097305 5.572362 4.771644 2.285980 2.370042 0.000000 4.223393 7.547528 6.074730 4.129651 4.521550 2.221357 0.000000 2.364244 3.492686 2.441498 3.557534 1.482951 2.878486 4.622734 0.000000 3.712833 3.511948 2.835558 4.801847 2.514153 4.212761 5.928980 1.529287 0.000000 3.626242 2.437984 3.913093 2.709116 1.481337 3.701643 5.890624 2.527346 3.000164 0.000000 1.342605 3.249949 1.205055 3.980484 2.498349 3.574445 4.981896 1.541532 2.543147 3.200346 0.000000 2.837146 4.386814 4.326463 1.212707 1.376067 1.427948 3.577197 2.488913 3.781177 2.403429 3.164148 0.000000 4.907896 4.607939 4.349794 5.208605 3.030152 4.458332 6.155710 2.546605 1.529742 3.523365 3.912621 4.175584 0.000000 3.387705 1.371755 3.437289 3.301533 2.498108 4.532502 6.560420 3.090495 3.599747 1.491891 3.024174 3.230157 4.550473 0.000000 1.455175 4.559286 2.722081 4.444288 4.166127 4.346539 5.071886 3.735591 4.932540 4.760081 2.391733 4.106726 6.248421 4.132442 0.000000 2.459279 5.757310 3.212187 5.687244 5.221915 5.070892 5.269102 4.466840 5.535400 6.014174 3.140453 5.183983 6.839435 5.497374 1.522153 0.000000 3.384793 2.235422 3.865824 3.355367 3.351346 4.881385 6.692041 3.956807 4.743093 2.622303 3.476050 3.624166 5.790761 1.361445 3.710596 5.196353 0.000000 3.042003 6.857522 4.290198 5.805376 5.570028 4.744015 4.306156 4.882970 6.080635 6.626670 3.909078 5.260300 7.167225 6.395084 2.569504 1.539520 6.149106 0.000000 3.989916 6.335367 5.276316 3.530094 3.020956 1.391395 2.261673 3.169367 4.179106 4.430890 4.167640 2.553992 4.061140 5.457880 5.296710 5.757784 6.025917 5.273024 0.000000 3.335633 6.477652 5.356546 2.894471 3.572230 1.374804 1.307283 3.920492 5.354219 4.826496 4.200981 2.469039 5.735568 5.405581 4.239853 4.778851 5.452442 4.135117 2.218169 0.000000 3.998160 2.232930 3.883271 4.756694 4.477660 6.089583 7.787098 4.734325 5.295703 3.720015 3.928318 4.920427 6.517746 2.239100 3.927241 5.278721 1.432883 6.493194 7.178506 6.596741 0.000000 4.292643 1.360678 3.466967 5.323674 4.446178 6.394402 8.208675 4.463131 4.633279 3.591697 3.779328 5.237328 5.868087 2.199613 4.429201 5.617039 2.234605 6.898081 7.290397 7.098325 1.360118 0.000000 4.557232 7.473923 6.031505 4.412546 4.253228 2.191691 1.383664 4.240686 5.303625 5.688556 4.961120 3.596886 5.252783 6.586337 5.654846 5.845053 6.991357 5.013690 1.366196 2.144338 8.104177 8.316836 0.000000 3.806078 7.620424 5.452736 5.915991 6.246954 5.111407 4.371960 5.867627 7.213978 7.245472 4.945327 5.640411 8.246163 6.975339 3.157069 2.544109 6.491310 1.505277 5.822242 4.174110 6.907781 7.565120 5.411204 0.000000 4.315960 8.166574 6.254586 5.656222 6.337224 4.777887 3.650571 6.183511 7.619640 7.411497 5.535034 5.484458 8.469362 7.335543 3.989487 3.692829 6.865758 2.523713 5.472765 3.594436 7.503938 8.239954 4.877922 1.331875 0.000000 2.586348 4.575308 3.037667 3.823385 2.083641 2.439419 3.833757 1.090330 2.136498 3.416812 2.101988 2.636772 2.760763 4.097361 3.964984 4.422349 4.843375 4.503332 2.384038 3.389783 5.672155 5.492230 3.313849 5.514934 5.723911 0.000000 4.019820 2.668089 2.821956 5.016055 2.819776 4.895584 6.758665 2.162007 1.091887 2.746248 2.792762 4.177983 2.180380 3.070441 5.091187 5.847451 4.292869 6.616038 5.066647 6.036388 4.672995 3.827519 6.241673 7.709403 8.192037 3.045247 0.000000 3.925199 4.106777 2.642856 5.645022 3.420146 4.799936 6.224765 2.120298 1.092279 4.003199 2.680048 4.576748 2.165286 4.384292 4.984685 5.304039 5.413920 5.862787 4.648000 5.795180 5.776549 5.044525 5.590496 7.143891 7.675941 2.431188 1.736287 0.000000 4.308308 3.240998 4.926006 2.353077 2.073694 3.825183 6.014525 3.414947 3.970463 1.087679 4.126643 2.460988 4.231967 2.126208 5.401594 6.728918 2.916728 7.232620 4.631027 4.902851 4.177176 4.269884 5.871918 7.674694 7.681797 4.149053 3.772120 5.009288 0.000000 4.370496 2.496409 4.169281 3.702030 2.096949 4.402153 6.588048 2.775067 2.652437 1.089363 3.651545 3.256211 2.941012 2.116348 5.533893 6.681987 3.430982 7.336198 4.862479 5.637946 4.288531 3.824481 6.187247 8.092915 8.309567 3.686404 2.219883 3.696287 1.762868 0.000000 5.118526 4.533535 4.873925 4.688580 2.729216 4.258740 6.146566 2.823268 2.186267 3.016422 4.280329 3.796073 1.093171 4.272254 6.506714 7.285430 5.530734 7.594716 3.977650 5.615730 6.411845 5.864667 5.281368 8.528275 8.633424 3.139842 2.574065 3.084640 3.504030 2.390563 0.000000 5.820035 5.024451 4.925299 6.221263 4.028884 5.550055 7.205364 3.492518 2.171128 4.285897 4.707537 5.230811 1.092308 5.207795 7.091236 7.628557 6.507507 8.037086 5.100660 6.821978 7.094194 6.273857 6.250456 9.188670 9.477734 3.755933 2.504784 2.514774 4.998442 3.504094 1.766739 0.000000 5.061111 5.502577 4.752613 5.419738 3.397882 4.218650 5.615764 2.814915 2.177953 4.232072 4.209263 4.295177 1.094540 5.315170 6.430461 6.853669 6.460254 6.955854 3.509062 5.417627 7.259892 6.714684 4.561889 8.038957 8.176861 2.583619 3.088875 2.511811 4.862737 3.832030 1.764671 1.764869 0.000000 2.017001 5.068658 3.724380 4.158973 4.461848 4.319787 4.896713 4.352661 5.685100 5.021570 3.213796 4.084746 6.897842 4.410220 1.090217 2.175471 3.736164 2.794817 5.435552 3.977450 4.107048 4.890388 5.699498 2.826311 3.455288 4.535972 5.846925 5.869356 5.466775 5.930234 7.019286 7.809271 7.055466 0.000000 2.073994 3.967669 2.490432 4.856340 4.427000 5.094281 6.071663 4.002364 4.981695 4.705546 2.542796 4.596313 6.402664 3.781661 1.090745 2.174280 3.273723 3.515936 6.062347 5.162409 3.127656 3.586666 6.570343 4.111455 5.008901 4.473948 4.910706 5.032297 5.406373 5.406320 6.660412 7.145657 6.748929 1.783714 0.000000 3.380018 6.308763 3.941592 6.478932 6.165171 6.063486 6.183102 5.465860 6.482025 6.824342 4.053057 6.104181 7.842547 6.127764 2.125269 1.096975 5.646797 2.169160 6.816723 5.680629 5.514849 5.940992 6.861193 2.744056 4.025768 5.496411 6.689561 6.224682 7.516754 7.512772 8.284352 8.595552 7.906644 2.534743 2.441029 0.000000 2.702186 5.585450 2.666599 6.125938 5.239139 5.358331 5.692869 4.223579 5.043586 6.024135 2.896103 5.458547 6.386080 5.543712 2.137891 1.092667 5.463044 2.175616 5.858654 5.281938 5.443060 5.513959 6.033525 3.475417 4.594474 4.192594 5.359729 4.630097 6.865298 6.533708 6.968693 7.069626 6.409123 3.059627 2.493612 1.755114 0.000000 3.479858 3.270907 4.522885 2.801140 3.526157 4.586041 6.265883 4.343314 5.358417 3.015582 3.926033 3.376289 6.301093 2.168763 3.758129 5.279567 1.078020 6.041692 5.859152 4.976918 2.265954 3.284858 6.721900 6.149731 6.357842 5.074175 5.069120 6.066995 3.007955 3.990842 5.954985 7.120349 6.856038 3.479288 3.546238 5.715587 5.736852 0.000000 3.967558 7.651688 4.836233 6.838203 6.434776 5.600101 4.951132 5.584329 6.632212 7.527660 4.629546 6.213979 7.697772 7.308170 3.483111 2.146021 7.124484 1.097409 5.935411 4.999708 7.370972 7.675031 5.551314 2.128165 3.133238 5.121225 7.212485 6.251705 8.192731 8.158504 8.237293 8.497609 7.409720 3.818628 4.305797 2.520135 2.416634 7.084802 0.000000 2.709789 6.623393 4.107518 5.217970 4.868344 3.844521 3.375107 4.182841 5.413480 6.073303 3.507055 4.535902 6.352489 6.077897 2.802756 2.175411 6.016701 1.094371 4.232409 3.306178 6.554006 6.878714 3.954806 2.141956 2.659272 3.636153 6.075492 5.251356 6.659192 6.744176 6.762340 7.260478 6.047664 3.073890 3.821817 3.076535 2.555982 5.905457 1.757353 0.000000 4.480876 6.194870 5.370031 3.921417 2.936899 2.161481 3.321004 3.055916 3.703438 4.234604 4.346557 2.880013 3.247106 5.432102 5.881300 6.385742 6.216319 6.056071 1.076181 3.241768 7.349673 7.287407 2.241727 6.746314 6.492434 2.368399 4.613550 4.238144 4.468236 4.433576 3.121392 4.233802 2.631466 6.141012 6.523586 7.466903 6.339751 6.185831 6.673683 5.018282 0.000000 3.258852 6.440267 5.468208 2.774061 3.927291 2.141658 2.136591 4.379894 5.887595 4.979290 4.360078 2.734542 6.442279 5.310978 3.869752 4.537387 5.089572 3.978575 3.243336 1.077810 6.196888 6.884151 3.198778 3.713451 3.087050 4.048551 6.432173 6.345500 4.992366 5.916857 6.286269 7.527298 6.253906 3.355192 4.778350 5.300826 5.226256 4.467897 4.948741 3.391633 4.217585 0.000000 4.576434 3.272076 4.568049 5.453752 5.430439 6.830774 8.363398 5.657813 6.288936 4.746257 4.689957 5.725853 7.556257 3.286130 4.173681 5.450223 2.257580 6.713743 7.986634 7.171309 1.078461 2.179189 8.815421 6.980367 7.630567 6.534177 5.690777 6.694836 5.123950 5.358576 7.472974 8.139040 8.265981 4.217203 3.296503 5.476829 5.717719 2.758867 7.570708 6.933986 8.247837 6.641138 0.000000 5.052663 2.073004 3.814157 6.370385 5.318323 7.311282 9.084019 5.139903 5.072945 4.486435 4.399787 6.208910 6.330359 3.194194 5.074841 6.085414 3.303504 7.462575 8.123643 8.025563 2.242826 1.076638 9.143757 8.221141 9.004136 6.160257 4.181113 5.324756 5.219225 4.537710 6.437192 6.583776 7.212926 5.643342 4.137259 6.317052 5.845263 4.339010 8.138896 7.509001 8.067356 7.841639 2.742769 0.000000 5.479426 8.383776 6.786994 5.463688 5.175110 3.247721 2.153154 5.029385 5.918039 6.615584 5.791571 4.627522 5.711375 7.562759 6.540084 6.556745 8.026646 5.605764 2.199998 3.167363 9.111236 9.259245 1.078779 6.041138 5.483152 4.021457 6.924377 6.093948 6.819222 7.017200 5.819447 6.620981 4.866536 6.635836 7.470431 7.565412 6.665801 7.789749 5.973274 4.544436 2.761554 4.185516 9.833170 10.044167 0.000000 4.413793 7.979178 5.891980 6.596669 6.998217 6.052220 5.424114 6.627327 7.939050 7.860310 5.539004 6.431136 9.071268 7.405238 3.442842 2.786681 6.766748 2.205944 6.847294 5.140081 7.005173 7.738753 6.488331 1.090717 2.091274 6.390654 8.331746 7.844227 8.293070 8.728325 9.358247 9.985691 8.940303 3.035941 4.207735 2.539355 3.767384 6.426850 2.614211 3.089015 7.753729 4.554116 6.912039 8.332866 7.131344 0.000000 5.191031 8.902493 7.188092 6.163565 7.134056 5.522746 4.333199 7.118339 8.587150 8.129099 6.465546 6.172208 9.422320 8.008698 4.760739 4.557936 7.408112 3.506502 6.285760 4.259599 8.044652 8.902173 5.650836 2.108217 1.084943 6.702180 9.119232 8.696142 8.298296 9.081473 9.517367 10.449538 9.147819 4.054080 5.709214 4.717274 5.527487 6.786935 4.050020 3.739453 7.332647 3.600097 8.069930 9.691261 6.239787 2.421999 0.000000 4.225205 8.102832 6.213176 5.249591 5.874663 4.048454 2.626635 5.754695 7.183736 7.073138 5.364263 4.968117 7.873121 7.214175 4.268494 4.064560 6.914834 2.795401 4.588781 2.802918 7.705576 8.354636 3.867038 2.116072 1.085644 5.161707 7.857027 7.280008 7.311431 7.928030 8.012076 8.899776 7.485707 3.846390 5.344888 4.631563 4.824682 6.414614 3.401183 2.484394 5.633018 2.543209 7.972779 9.159194 4.434147 3.072854 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909301 0.2021021 0.1583712 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= 1.56D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26246347510 -1165.26246347514 -0.000000000047 -1165.26246347512 0.000000000022 -1165.26246348 3 1.160504981887e+03 -7.523562366785e+03 2.794469655164e+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 79.33% 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= 2.11D+02 4.05D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 6.02D+01 1.12D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.10D-01 7.96D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.00D-03 4.99D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.44D-06 2.50D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.56D-09 6.33D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.20D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.557 12.786 238.388 -16.690 10.077 206.202 358.064 18.147 348.077 -38.131 14.897 347.543 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64272.800S Thu Jan 13 02:26:11 2022 -1.01865053e+00 -1.66886372e-01 7.44378855e-01 2.56556506e+02 1.27855306e+01 2.38387768e+02 -1.66902668e+01 1.00767708e+01 2.06201541e+02 -3.3209 -1.0675 -0.0008 -0.0004 0.0004 2.4151 24.8920 33.5236 37.3768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-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/CONF5/opt-b3l #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 CONF5 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 2403.3876906180 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 -0.0624243598 0.000000 3.979985 0.000000 2.260494 3.177136 0.000000 3.442561 4.629361 5.079440 0.000000 2.794837 3.391859 3.514306 2.296470 0.000000 3.097305 5.572362 4.771644 2.285980 2.370042 0.000000 4.223393 7.547528 6.074730 4.129651 4.521550 2.221357 0.000000 2.364244 3.492686 2.441498 3.557534 1.482951 2.878486 4.622734 0.000000 3.712833 3.511948 2.835558 4.801847 2.514153 4.212761 5.928980 1.529287 0.000000 3.626242 2.437984 3.913093 2.709116 1.481337 3.701643 5.890624 2.527346 3.000164 0.000000 1.342605 3.249949 1.205055 3.980484 2.498349 3.574445 4.981896 1.541532 2.543147 3.200346 0.000000 2.837146 4.386814 4.326463 1.212707 1.376067 1.427948 3.577197 2.488913 3.781177 2.403429 3.164148 0.000000 4.907896 4.607939 4.349794 5.208605 3.030152 4.458332 6.155710 2.546605 1.529742 3.523365 3.912621 4.175584 0.000000 3.387705 1.371755 3.437289 3.301533 2.498108 4.532502 6.560420 3.090495 3.599747 1.491891 3.024174 3.230157 4.550473 0.000000 1.455175 4.559286 2.722081 4.444288 4.166127 4.346539 5.071886 3.735591 4.932540 4.760081 2.391733 4.106726 6.248421 4.132442 0.000000 2.459279 5.757310 3.212187 5.687244 5.221915 5.070892 5.269102 4.466840 5.535400 6.014174 3.140453 5.183983 6.839435 5.497374 1.522153 0.000000 3.384793 2.235422 3.865824 3.355367 3.351346 4.881385 6.692041 3.956807 4.743093 2.622303 3.476050 3.624166 5.790761 1.361445 3.710596 5.196353 0.000000 3.042003 6.857522 4.290198 5.805376 5.570028 4.744015 4.306156 4.882970 6.080635 6.626670 3.909078 5.260300 7.167225 6.395084 2.569504 1.539520 6.149106 0.000000 3.989916 6.335367 5.276316 3.530094 3.020956 1.391395 2.261673 3.169367 4.179106 4.430890 4.167640 2.553992 4.061140 5.457880 5.296710 5.757784 6.025917 5.273024 0.000000 3.335633 6.477652 5.356546 2.894471 3.572230 1.374804 1.307283 3.920492 5.354219 4.826496 4.200981 2.469039 5.735568 5.405581 4.239853 4.778851 5.452442 4.135117 2.218169 0.000000 3.998160 2.232930 3.883271 4.756694 4.477660 6.089583 7.787098 4.734325 5.295703 3.720015 3.928318 4.920427 6.517746 2.239100 3.927241 5.278721 1.432883 6.493194 7.178506 6.596741 0.000000 4.292643 1.360678 3.466967 5.323674 4.446178 6.394402 8.208675 4.463131 4.633279 3.591697 3.779328 5.237328 5.868087 2.199613 4.429201 5.617039 2.234605 6.898081 7.290397 7.098325 1.360118 0.000000 4.557232 7.473923 6.031505 4.412546 4.253228 2.191691 1.383664 4.240686 5.303625 5.688556 4.961120 3.596886 5.252783 6.586337 5.654846 5.845053 6.991357 5.013690 1.366196 2.144338 8.104177 8.316836 0.000000 3.806078 7.620424 5.452736 5.915991 6.246954 5.111407 4.371960 5.867627 7.213978 7.245472 4.945327 5.640411 8.246163 6.975339 3.157069 2.544109 6.491310 1.505277 5.822242 4.174110 6.907781 7.565120 5.411204 0.000000 4.315960 8.166574 6.254586 5.656222 6.337224 4.777887 3.650571 6.183511 7.619640 7.411497 5.535034 5.484458 8.469362 7.335543 3.989487 3.692829 6.865758 2.523713 5.472765 3.594436 7.503938 8.239954 4.877922 1.331875 0.000000 2.586348 4.575308 3.037667 3.823385 2.083641 2.439419 3.833757 1.090330 2.136498 3.416812 2.101988 2.636772 2.760763 4.097361 3.964984 4.422349 4.843375 4.503332 2.384038 3.389783 5.672155 5.492230 3.313849 5.514934 5.723911 0.000000 4.019820 2.668089 2.821956 5.016055 2.819776 4.895584 6.758665 2.162007 1.091887 2.746248 2.792762 4.177983 2.180380 3.070441 5.091187 5.847451 4.292869 6.616038 5.066647 6.036388 4.672995 3.827519 6.241673 7.709403 8.192037 3.045247 0.000000 3.925199 4.106777 2.642856 5.645022 3.420146 4.799936 6.224765 2.120298 1.092279 4.003199 2.680048 4.576748 2.165286 4.384292 4.984685 5.304039 5.413920 5.862787 4.648000 5.795180 5.776549 5.044525 5.590496 7.143891 7.675941 2.431188 1.736287 0.000000 4.308308 3.240998 4.926006 2.353077 2.073694 3.825183 6.014525 3.414947 3.970463 1.087679 4.126643 2.460988 4.231967 2.126208 5.401594 6.728918 2.916728 7.232620 4.631027 4.902851 4.177176 4.269884 5.871918 7.674694 7.681797 4.149053 3.772120 5.009288 0.000000 4.370496 2.496409 4.169281 3.702030 2.096949 4.402153 6.588048 2.775067 2.652437 1.089363 3.651545 3.256211 2.941012 2.116348 5.533893 6.681987 3.430982 7.336198 4.862479 5.637946 4.288531 3.824481 6.187247 8.092915 8.309567 3.686404 2.219883 3.696287 1.762868 0.000000 5.118526 4.533535 4.873925 4.688580 2.729216 4.258740 6.146566 2.823268 2.186267 3.016422 4.280329 3.796073 1.093171 4.272254 6.506714 7.285430 5.530734 7.594716 3.977650 5.615730 6.411845 5.864667 5.281368 8.528275 8.633424 3.139842 2.574065 3.084640 3.504030 2.390563 0.000000 5.820035 5.024451 4.925299 6.221263 4.028884 5.550055 7.205364 3.492518 2.171128 4.285897 4.707537 5.230811 1.092308 5.207795 7.091236 7.628557 6.507507 8.037086 5.100660 6.821978 7.094194 6.273857 6.250456 9.188670 9.477734 3.755933 2.504784 2.514774 4.998442 3.504094 1.766739 0.000000 5.061111 5.502577 4.752613 5.419738 3.397882 4.218650 5.615764 2.814915 2.177953 4.232072 4.209263 4.295177 1.094540 5.315170 6.430461 6.853669 6.460254 6.955854 3.509062 5.417627 7.259892 6.714684 4.561889 8.038957 8.176861 2.583619 3.088875 2.511811 4.862737 3.832030 1.764671 1.764869 0.000000 2.017001 5.068658 3.724380 4.158973 4.461848 4.319787 4.896713 4.352661 5.685100 5.021570 3.213796 4.084746 6.897842 4.410220 1.090217 2.175471 3.736164 2.794817 5.435552 3.977450 4.107048 4.890388 5.699498 2.826311 3.455288 4.535972 5.846925 5.869356 5.466775 5.930234 7.019286 7.809271 7.055466 0.000000 2.073994 3.967669 2.490432 4.856340 4.427000 5.094281 6.071663 4.002364 4.981695 4.705546 2.542796 4.596313 6.402664 3.781661 1.090745 2.174280 3.273723 3.515936 6.062347 5.162409 3.127656 3.586666 6.570343 4.111455 5.008901 4.473948 4.910706 5.032297 5.406373 5.406320 6.660412 7.145657 6.748929 1.783714 0.000000 3.380018 6.308763 3.941592 6.478932 6.165171 6.063486 6.183102 5.465860 6.482025 6.824342 4.053057 6.104181 7.842547 6.127764 2.125269 1.096975 5.646797 2.169160 6.816723 5.680629 5.514849 5.940992 6.861193 2.744056 4.025768 5.496411 6.689561 6.224682 7.516754 7.512772 8.284352 8.595552 7.906644 2.534743 2.441029 0.000000 2.702186 5.585450 2.666599 6.125938 5.239139 5.358331 5.692869 4.223579 5.043586 6.024135 2.896103 5.458547 6.386080 5.543712 2.137891 1.092667 5.463044 2.175616 5.858654 5.281938 5.443060 5.513959 6.033525 3.475417 4.594474 4.192594 5.359729 4.630097 6.865298 6.533708 6.968693 7.069626 6.409123 3.059627 2.493612 1.755114 0.000000 3.479858 3.270907 4.522885 2.801140 3.526157 4.586041 6.265883 4.343314 5.358417 3.015582 3.926033 3.376289 6.301093 2.168763 3.758129 5.279567 1.078020 6.041692 5.859152 4.976918 2.265954 3.284858 6.721900 6.149731 6.357842 5.074175 5.069120 6.066995 3.007955 3.990842 5.954985 7.120349 6.856038 3.479288 3.546238 5.715587 5.736852 0.000000 3.967558 7.651688 4.836233 6.838203 6.434776 5.600101 4.951132 5.584329 6.632212 7.527660 4.629546 6.213979 7.697772 7.308170 3.483111 2.146021 7.124484 1.097409 5.935411 4.999708 7.370972 7.675031 5.551314 2.128165 3.133238 5.121225 7.212485 6.251705 8.192731 8.158504 8.237293 8.497609 7.409720 3.818628 4.305797 2.520135 2.416634 7.084802 0.000000 2.709789 6.623393 4.107518 5.217970 4.868344 3.844521 3.375107 4.182841 5.413480 6.073303 3.507055 4.535902 6.352489 6.077897 2.802756 2.175411 6.016701 1.094371 4.232409 3.306178 6.554006 6.878714 3.954806 2.141956 2.659272 3.636153 6.075492 5.251356 6.659192 6.744176 6.762340 7.260478 6.047664 3.073890 3.821817 3.076535 2.555982 5.905457 1.757353 0.000000 4.480876 6.194870 5.370031 3.921417 2.936899 2.161481 3.321004 3.055916 3.703438 4.234604 4.346557 2.880013 3.247106 5.432102 5.881300 6.385742 6.216319 6.056071 1.076181 3.241768 7.349673 7.287407 2.241727 6.746314 6.492434 2.368399 4.613550 4.238144 4.468236 4.433576 3.121392 4.233802 2.631466 6.141012 6.523586 7.466903 6.339751 6.185831 6.673683 5.018282 0.000000 3.258852 6.440267 5.468208 2.774061 3.927291 2.141658 2.136591 4.379894 5.887595 4.979290 4.360078 2.734542 6.442279 5.310978 3.869752 4.537387 5.089572 3.978575 3.243336 1.077810 6.196888 6.884151 3.198778 3.713451 3.087050 4.048551 6.432173 6.345500 4.992366 5.916857 6.286269 7.527298 6.253906 3.355192 4.778350 5.300826 5.226256 4.467897 4.948741 3.391633 4.217585 0.000000 4.576434 3.272076 4.568049 5.453752 5.430439 6.830774 8.363398 5.657813 6.288936 4.746257 4.689957 5.725853 7.556257 3.286130 4.173681 5.450223 2.257580 6.713743 7.986634 7.171309 1.078461 2.179189 8.815421 6.980367 7.630567 6.534177 5.690777 6.694836 5.123950 5.358576 7.472974 8.139040 8.265981 4.217203 3.296503 5.476829 5.717719 2.758867 7.570708 6.933986 8.247837 6.641138 0.000000 5.052663 2.073004 3.814157 6.370385 5.318323 7.311282 9.084019 5.139903 5.072945 4.486435 4.399787 6.208910 6.330359 3.194194 5.074841 6.085414 3.303504 7.462575 8.123643 8.025563 2.242826 1.076638 9.143757 8.221141 9.004136 6.160257 4.181113 5.324756 5.219225 4.537710 6.437192 6.583776 7.212926 5.643342 4.137259 6.317052 5.845263 4.339010 8.138896 7.509001 8.067356 7.841639 2.742769 0.000000 5.479426 8.383776 6.786994 5.463688 5.175110 3.247721 2.153154 5.029385 5.918039 6.615584 5.791571 4.627522 5.711375 7.562759 6.540084 6.556745 8.026646 5.605764 2.199998 3.167363 9.111236 9.259245 1.078779 6.041138 5.483152 4.021457 6.924377 6.093948 6.819222 7.017200 5.819447 6.620981 4.866536 6.635836 7.470431 7.565412 6.665801 7.789749 5.973274 4.544436 2.761554 4.185516 9.833170 10.044167 0.000000 4.413793 7.979178 5.891980 6.596669 6.998217 6.052220 5.424114 6.627327 7.939050 7.860310 5.539004 6.431136 9.071268 7.405238 3.442842 2.786681 6.766748 2.205944 6.847294 5.140081 7.005173 7.738753 6.488331 1.090717 2.091274 6.390654 8.331746 7.844227 8.293070 8.728325 9.358247 9.985691 8.940303 3.035941 4.207735 2.539355 3.767384 6.426850 2.614211 3.089015 7.753729 4.554116 6.912039 8.332866 7.131344 0.000000 5.191031 8.902493 7.188092 6.163565 7.134056 5.522746 4.333199 7.118339 8.587150 8.129099 6.465546 6.172208 9.422320 8.008698 4.760739 4.557936 7.408112 3.506502 6.285760 4.259599 8.044652 8.902173 5.650836 2.108217 1.084943 6.702180 9.119232 8.696142 8.298296 9.081473 9.517367 10.449538 9.147819 4.054080 5.709214 4.717274 5.527487 6.786935 4.050020 3.739453 7.332647 3.600097 8.069930 9.691261 6.239787 2.421999 0.000000 4.225205 8.102832 6.213176 5.249591 5.874663 4.048454 2.626635 5.754695 7.183736 7.073138 5.364263 4.968117 7.873121 7.214175 4.268494 4.064560 6.914834 2.795401 4.588781 2.802918 7.705576 8.354636 3.867038 2.116072 1.085644 5.161707 7.857027 7.280008 7.311431 7.928030 8.012076 8.899776 7.485707 3.846390 5.344888 4.631563 4.824682 6.414614 3.401183 2.484394 5.633018 2.543209 7.972779 9.159194 4.434147 3.072854 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909301 0.2021021 0.1583712 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= 1.56D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26246347493 -1165.26246347 1 1.160504981906e+03 -7.523562367113e+03 2.794469655474e+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. PT373.800S Thu Jan 13 02:27:02 2022 GINC-FRESNEDILLAS PAULAPLA 13-Jan-2022 0 Wavefunction pefurazoate CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2624635 RMSD=1.465e-09 Dipole=-1.0045314,0.0016693,0.7813539 Quadrupole=-8.1021679,9.4821541,-1.3799862,0.7593821,4.8822972,8.7983242 PG=C01 [X(C18H23N3O4)] 0 0.0717382675 -1.041609407 0.1050487439 0 -3.6654462546 0.3271835247 0.0931476208 0 -1.4464078378 -1.2065684118 1.7717379101 0 0.1782924998 1.5161818247 -2.1965981348 0 -0.5566943641 1.6784559332 -0.0269818582 0 1.7495313543 1.4816109904 -0.5365630888 0 3.8491433886 0.7601091635 -0.4624639742 0 -0.4351274017 0.9565494501 1.2626753172 0 -1.2959243409 1.5603911192 2.3731356409 0 -1.9266441081 1.9150773047 -0.5384570863 0 -0.6994719455 -0.5521931848 1.0890684776 0 0.4023205977 1.5482691844 -1.005195274 0 -0.9490867675 3.0223475485 2.660360192 0 -2.70094599 0.6712285319 -0.8195875063 0 -0.066170749 -2.4544139782 -0.2151071947 0 0.7411242688 -3.3209554609 0.7410986156 0 -2.6267438808 -0.2798380813 -1.7909262554 0 2.259670846 -3.074181458 0.6841700622 0 2.3762806938 2.1936502852 0.481358441 0 2.6986581551 0.643561623 -1.0722091004 0 -3.6004356338 -1.2771473977 -1.4585837936 0 -4.1968731137 -0.8587610772 -0.3100470614 0 3.663235504 1.7355563192 0.50110638 0 2.8850268231 -3.5014315303 -0.6166935264 0 3.7495655916 -2.7839813551 -1.3320455298 0 0.6089951873 1.0209988841 1.5700400422 0 -2.3542482578 1.4408995946 2.1325332624 0 -1.1325517224 0.9513007021 3.2649828935 0 -1.8224488637 2.5027258023 -1.4477748535 0 -2.4670020227 2.5148353255 0.1929898217 0 -1.0884079946 3.6541855906 1.7792280892 0 -1.5789827875 3.4184328596 3.4600383785 0 0.0932620157 3.124852546 2.9781968414 0 0.3050178968 -2.5287053299 -1.2374926927 0 -1.126523708 -2.708737322 -0.1887253713 0 0.5293007281 -4.3680765755 0.4920544641 0 0.3680945128 -3.1605568086 1.7555159982 0 -1.9424764992 -0.2632144052 -2.6237695755 0 2.7222330611 -3.6433694937 1.5004832437 0 2.4788548639 -2.0191434213 0.8752251682 0 1.8627100741 2.9585228685 1.0375784828 0 2.4561959594 -0.0339484135 -1.8746224895 0 -3.8273741214 -2.1798535584 -2.0032841441 0 -4.9714641931 -1.2671303123 0.3163660836 0 4.4708953129 2.0568287309 1.1400387073 0 2.6028134449 -4.4945764083 -0.9683797193 0 4.1773368272 -3.1736308891 -2.2498069809 0 4.0747832024 -1.7976368442 -1.0158490411 Gaussian 16 13-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/CONF5/opt-b3l #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 CONF5 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 2403.3876906180 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 -0.0624243598 0.000000 3.979985 0.000000 2.260494 3.177136 0.000000 3.442561 4.629361 5.079440 0.000000 2.794837 3.391859 3.514306 2.296470 0.000000 3.097305 5.572362 4.771644 2.285980 2.370042 0.000000 4.223393 7.547528 6.074730 4.129651 4.521550 2.221357 0.000000 2.364244 3.492686 2.441498 3.557534 1.482951 2.878486 4.622734 0.000000 3.712833 3.511948 2.835558 4.801847 2.514153 4.212761 5.928980 1.529287 0.000000 3.626242 2.437984 3.913093 2.709116 1.481337 3.701643 5.890624 2.527346 3.000164 0.000000 1.342605 3.249949 1.205055 3.980484 2.498349 3.574445 4.981896 1.541532 2.543147 3.200346 0.000000 2.837146 4.386814 4.326463 1.212707 1.376067 1.427948 3.577197 2.488913 3.781177 2.403429 3.164148 0.000000 4.907896 4.607939 4.349794 5.208605 3.030152 4.458332 6.155710 2.546605 1.529742 3.523365 3.912621 4.175584 0.000000 3.387705 1.371755 3.437289 3.301533 2.498108 4.532502 6.560420 3.090495 3.599747 1.491891 3.024174 3.230157 4.550473 0.000000 1.455175 4.559286 2.722081 4.444288 4.166127 4.346539 5.071886 3.735591 4.932540 4.760081 2.391733 4.106726 6.248421 4.132442 0.000000 2.459279 5.757310 3.212187 5.687244 5.221915 5.070892 5.269102 4.466840 5.535400 6.014174 3.140453 5.183983 6.839435 5.497374 1.522153 0.000000 3.384793 2.235422 3.865824 3.355367 3.351346 4.881385 6.692041 3.956807 4.743093 2.622303 3.476050 3.624166 5.790761 1.361445 3.710596 5.196353 0.000000 3.042003 6.857522 4.290198 5.805376 5.570028 4.744015 4.306156 4.882970 6.080635 6.626670 3.909078 5.260300 7.167225 6.395084 2.569504 1.539520 6.149106 0.000000 3.989916 6.335367 5.276316 3.530094 3.020956 1.391395 2.261673 3.169367 4.179106 4.430890 4.167640 2.553992 4.061140 5.457880 5.296710 5.757784 6.025917 5.273024 0.000000 3.335633 6.477652 5.356546 2.894471 3.572230 1.374804 1.307283 3.920492 5.354219 4.826496 4.200981 2.469039 5.735568 5.405581 4.239853 4.778851 5.452442 4.135117 2.218169 0.000000 3.998160 2.232930 3.883271 4.756694 4.477660 6.089583 7.787098 4.734325 5.295703 3.720015 3.928318 4.920427 6.517746 2.239100 3.927241 5.278721 1.432883 6.493194 7.178506 6.596741 0.000000 4.292643 1.360678 3.466967 5.323674 4.446178 6.394402 8.208675 4.463131 4.633279 3.591697 3.779328 5.237328 5.868087 2.199613 4.429201 5.617039 2.234605 6.898081 7.290397 7.098325 1.360118 0.000000 4.557232 7.473923 6.031505 4.412546 4.253228 2.191691 1.383664 4.240686 5.303625 5.688556 4.961120 3.596886 5.252783 6.586337 5.654846 5.845053 6.991357 5.013690 1.366196 2.144338 8.104177 8.316836 0.000000 3.806078 7.620424 5.452736 5.915991 6.246954 5.111407 4.371960 5.867627 7.213978 7.245472 4.945327 5.640411 8.246163 6.975339 3.157069 2.544109 6.491310 1.505277 5.822242 4.174110 6.907781 7.565120 5.411204 0.000000 4.315960 8.166574 6.254586 5.656222 6.337224 4.777887 3.650571 6.183511 7.619640 7.411497 5.535034 5.484458 8.469362 7.335543 3.989487 3.692829 6.865758 2.523713 5.472765 3.594436 7.503938 8.239954 4.877922 1.331875 0.000000 2.586348 4.575308 3.037667 3.823385 2.083641 2.439419 3.833757 1.090330 2.136498 3.416812 2.101988 2.636772 2.760763 4.097361 3.964984 4.422349 4.843375 4.503332 2.384038 3.389783 5.672155 5.492230 3.313849 5.514934 5.723911 0.000000 4.019820 2.668089 2.821956 5.016055 2.819776 4.895584 6.758665 2.162007 1.091887 2.746248 2.792762 4.177983 2.180380 3.070441 5.091187 5.847451 4.292869 6.616038 5.066647 6.036388 4.672995 3.827519 6.241673 7.709403 8.192037 3.045247 0.000000 3.925199 4.106777 2.642856 5.645022 3.420146 4.799936 6.224765 2.120298 1.092279 4.003199 2.680048 4.576748 2.165286 4.384292 4.984685 5.304039 5.413920 5.862787 4.648000 5.795180 5.776549 5.044525 5.590496 7.143891 7.675941 2.431188 1.736287 0.000000 4.308308 3.240998 4.926006 2.353077 2.073694 3.825183 6.014525 3.414947 3.970463 1.087679 4.126643 2.460988 4.231967 2.126208 5.401594 6.728918 2.916728 7.232620 4.631027 4.902851 4.177176 4.269884 5.871918 7.674694 7.681797 4.149053 3.772120 5.009288 0.000000 4.370496 2.496409 4.169281 3.702030 2.096949 4.402153 6.588048 2.775067 2.652437 1.089363 3.651545 3.256211 2.941012 2.116348 5.533893 6.681987 3.430982 7.336198 4.862479 5.637946 4.288531 3.824481 6.187247 8.092915 8.309567 3.686404 2.219883 3.696287 1.762868 0.000000 5.118526 4.533535 4.873925 4.688580 2.729216 4.258740 6.146566 2.823268 2.186267 3.016422 4.280329 3.796073 1.093171 4.272254 6.506714 7.285430 5.530734 7.594716 3.977650 5.615730 6.411845 5.864667 5.281368 8.528275 8.633424 3.139842 2.574065 3.084640 3.504030 2.390563 0.000000 5.820035 5.024451 4.925299 6.221263 4.028884 5.550055 7.205364 3.492518 2.171128 4.285897 4.707537 5.230811 1.092308 5.207795 7.091236 7.628557 6.507507 8.037086 5.100660 6.821978 7.094194 6.273857 6.250456 9.188670 9.477734 3.755933 2.504784 2.514774 4.998442 3.504094 1.766739 0.000000 5.061111 5.502577 4.752613 5.419738 3.397882 4.218650 5.615764 2.814915 2.177953 4.232072 4.209263 4.295177 1.094540 5.315170 6.430461 6.853669 6.460254 6.955854 3.509062 5.417627 7.259892 6.714684 4.561889 8.038957 8.176861 2.583619 3.088875 2.511811 4.862737 3.832030 1.764671 1.764869 0.000000 2.017001 5.068658 3.724380 4.158973 4.461848 4.319787 4.896713 4.352661 5.685100 5.021570 3.213796 4.084746 6.897842 4.410220 1.090217 2.175471 3.736164 2.794817 5.435552 3.977450 4.107048 4.890388 5.699498 2.826311 3.455288 4.535972 5.846925 5.869356 5.466775 5.930234 7.019286 7.809271 7.055466 0.000000 2.073994 3.967669 2.490432 4.856340 4.427000 5.094281 6.071663 4.002364 4.981695 4.705546 2.542796 4.596313 6.402664 3.781661 1.090745 2.174280 3.273723 3.515936 6.062347 5.162409 3.127656 3.586666 6.570343 4.111455 5.008901 4.473948 4.910706 5.032297 5.406373 5.406320 6.660412 7.145657 6.748929 1.783714 0.000000 3.380018 6.308763 3.941592 6.478932 6.165171 6.063486 6.183102 5.465860 6.482025 6.824342 4.053057 6.104181 7.842547 6.127764 2.125269 1.096975 5.646797 2.169160 6.816723 5.680629 5.514849 5.940992 6.861193 2.744056 4.025768 5.496411 6.689561 6.224682 7.516754 7.512772 8.284352 8.595552 7.906644 2.534743 2.441029 0.000000 2.702186 5.585450 2.666599 6.125938 5.239139 5.358331 5.692869 4.223579 5.043586 6.024135 2.896103 5.458547 6.386080 5.543712 2.137891 1.092667 5.463044 2.175616 5.858654 5.281938 5.443060 5.513959 6.033525 3.475417 4.594474 4.192594 5.359729 4.630097 6.865298 6.533708 6.968693 7.069626 6.409123 3.059627 2.493612 1.755114 0.000000 3.479858 3.270907 4.522885 2.801140 3.526157 4.586041 6.265883 4.343314 5.358417 3.015582 3.926033 3.376289 6.301093 2.168763 3.758129 5.279567 1.078020 6.041692 5.859152 4.976918 2.265954 3.284858 6.721900 6.149731 6.357842 5.074175 5.069120 6.066995 3.007955 3.990842 5.954985 7.120349 6.856038 3.479288 3.546238 5.715587 5.736852 0.000000 3.967558 7.651688 4.836233 6.838203 6.434776 5.600101 4.951132 5.584329 6.632212 7.527660 4.629546 6.213979 7.697772 7.308170 3.483111 2.146021 7.124484 1.097409 5.935411 4.999708 7.370972 7.675031 5.551314 2.128165 3.133238 5.121225 7.212485 6.251705 8.192731 8.158504 8.237293 8.497609 7.409720 3.818628 4.305797 2.520135 2.416634 7.084802 0.000000 2.709789 6.623393 4.107518 5.217970 4.868344 3.844521 3.375107 4.182841 5.413480 6.073303 3.507055 4.535902 6.352489 6.077897 2.802756 2.175411 6.016701 1.094371 4.232409 3.306178 6.554006 6.878714 3.954806 2.141956 2.659272 3.636153 6.075492 5.251356 6.659192 6.744176 6.762340 7.260478 6.047664 3.073890 3.821817 3.076535 2.555982 5.905457 1.757353 0.000000 4.480876 6.194870 5.370031 3.921417 2.936899 2.161481 3.321004 3.055916 3.703438 4.234604 4.346557 2.880013 3.247106 5.432102 5.881300 6.385742 6.216319 6.056071 1.076181 3.241768 7.349673 7.287407 2.241727 6.746314 6.492434 2.368399 4.613550 4.238144 4.468236 4.433576 3.121392 4.233802 2.631466 6.141012 6.523586 7.466903 6.339751 6.185831 6.673683 5.018282 0.000000 3.258852 6.440267 5.468208 2.774061 3.927291 2.141658 2.136591 4.379894 5.887595 4.979290 4.360078 2.734542 6.442279 5.310978 3.869752 4.537387 5.089572 3.978575 3.243336 1.077810 6.196888 6.884151 3.198778 3.713451 3.087050 4.048551 6.432173 6.345500 4.992366 5.916857 6.286269 7.527298 6.253906 3.355192 4.778350 5.300826 5.226256 4.467897 4.948741 3.391633 4.217585 0.000000 4.576434 3.272076 4.568049 5.453752 5.430439 6.830774 8.363398 5.657813 6.288936 4.746257 4.689957 5.725853 7.556257 3.286130 4.173681 5.450223 2.257580 6.713743 7.986634 7.171309 1.078461 2.179189 8.815421 6.980367 7.630567 6.534177 5.690777 6.694836 5.123950 5.358576 7.472974 8.139040 8.265981 4.217203 3.296503 5.476829 5.717719 2.758867 7.570708 6.933986 8.247837 6.641138 0.000000 5.052663 2.073004 3.814157 6.370385 5.318323 7.311282 9.084019 5.139903 5.072945 4.486435 4.399787 6.208910 6.330359 3.194194 5.074841 6.085414 3.303504 7.462575 8.123643 8.025563 2.242826 1.076638 9.143757 8.221141 9.004136 6.160257 4.181113 5.324756 5.219225 4.537710 6.437192 6.583776 7.212926 5.643342 4.137259 6.317052 5.845263 4.339010 8.138896 7.509001 8.067356 7.841639 2.742769 0.000000 5.479426 8.383776 6.786994 5.463688 5.175110 3.247721 2.153154 5.029385 5.918039 6.615584 5.791571 4.627522 5.711375 7.562759 6.540084 6.556745 8.026646 5.605764 2.199998 3.167363 9.111236 9.259245 1.078779 6.041138 5.483152 4.021457 6.924377 6.093948 6.819222 7.017200 5.819447 6.620981 4.866536 6.635836 7.470431 7.565412 6.665801 7.789749 5.973274 4.544436 2.761554 4.185516 9.833170 10.044167 0.000000 4.413793 7.979178 5.891980 6.596669 6.998217 6.052220 5.424114 6.627327 7.939050 7.860310 5.539004 6.431136 9.071268 7.405238 3.442842 2.786681 6.766748 2.205944 6.847294 5.140081 7.005173 7.738753 6.488331 1.090717 2.091274 6.390654 8.331746 7.844227 8.293070 8.728325 9.358247 9.985691 8.940303 3.035941 4.207735 2.539355 3.767384 6.426850 2.614211 3.089015 7.753729 4.554116 6.912039 8.332866 7.131344 0.000000 5.191031 8.902493 7.188092 6.163565 7.134056 5.522746 4.333199 7.118339 8.587150 8.129099 6.465546 6.172208 9.422320 8.008698 4.760739 4.557936 7.408112 3.506502 6.285760 4.259599 8.044652 8.902173 5.650836 2.108217 1.084943 6.702180 9.119232 8.696142 8.298296 9.081473 9.517367 10.449538 9.147819 4.054080 5.709214 4.717274 5.527487 6.786935 4.050020 3.739453 7.332647 3.600097 8.069930 9.691261 6.239787 2.421999 0.000000 4.225205 8.102832 6.213176 5.249591 5.874663 4.048454 2.626635 5.754695 7.183736 7.073138 5.364263 4.968117 7.873121 7.214175 4.268494 4.064560 6.914834 2.795401 4.588781 2.802918 7.705576 8.354636 3.867038 2.116072 1.085644 5.161707 7.857027 7.280008 7.311431 7.928030 8.012076 8.899776 7.485707 3.846390 5.344888 4.631563 4.824682 6.414614 3.401183 2.484394 5.633018 2.543209 7.972779 9.159194 4.434147 3.072854 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909301 0.2021021 0.1583712 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= 1.56D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26246347493 -1165.26246347 1 1.160504981906e+03 -7.523562367113e+03 2.794469655474e+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 4.7215 262.59 0.0355 0.000 92 93 0.69888 -1165.08895125 2 Singlet-A 4.9479 250.58 0.0253 0.000 89 93 0.14184 91 93 0.67425 3 Singlet-A 5.2065 238.13 0.0357 0.000 89 93 0.58536 89 94 -0.16528 89 96 0.11356 89 97 -0.10266 91 93 -0.16195 92 94 -0.14592 4 Singlet-A 5.3967 229.74 0.0016 0.000 88 93 0.11864 90 93 0.67558 92 94 0.11381 5 Singlet-A 5.4353 228.11 0.0376 0.000 88 93 0.16858 89 93 0.12538 90 93 -0.17442 92 94 0.55221 92 95 0.17072 92 96 -0.17444 92 97 0.13958 6 Singlet-A 5.4956 225.61 0.0100 0.000 83 93 -0.12546 85 93 -0.24111 87 93 0.29976 88 93 0.40525 89 93 -0.10879 89 94 -0.11381 91 94 -0.14746 92 94 -0.21931 7 Singlet-A 5.6618 218.98 0.0211 0.000 87 93 -0.29192 88 93 0.45094 88 94 0.12367 89 93 0.15139 89 94 0.16871 91 94 0.29511 8 Singlet-A 5.7172 216.86 0.0145 0.000 85 93 -0.13432 87 93 0.25076 88 93 -0.10449 91 94 0.58339 91 95 0.10592 92 95 -0.10455 9 Singlet-A 5.7438 215.86 0.0306 0.000 92 95 0.55757 92 96 0.21255 92 98 -0.27611 92 99 0.12111 92 100 0.11728 92 102 0.10001 10 Singlet-A 5.8465 212.07 0.1525 0.000 86 93 0.10206 87 93 -0.24109 89 93 -0.10647 89 94 -0.11564 89 96 0.10825 92 94 0.23585 92 96 0.48944 92 97 -0.18432 PT26474.500S Thu Jan 13 03:25:01 2022 GINC-FRESNEDILLAS PAULAPLA 13-Jan-2022 0 Electronic spectrum pefurazoate CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2624635 RMSD=1.811e-09 PG=C01 [X(C18H23N3O4)] 0 0.0717382675 -1.041609407 0.1050487439 0 -3.6654462546 0.3271835247 0.0931476208 0 -1.4464078378 -1.2065684118 1.7717379101 0 0.1782924998 1.5161818247 -2.1965981348 0 -0.5566943641 1.6784559332 -0.0269818582 0 1.7495313543 1.4816109904 -0.5365630888 0 3.8491433886 0.7601091635 -0.4624639742 0 -0.4351274017 0.9565494501 1.2626753172 0 -1.2959243409 1.5603911192 2.3731356409 0 -1.9266441081 1.9150773047 -0.5384570863 0 -0.6994719455 -0.5521931848 1.0890684776 0 0.4023205977 1.5482691844 -1.005195274 0 -0.9490867675 3.0223475485 2.660360192 0 -2.70094599 0.6712285319 -0.8195875063 0 -0.066170749 -2.4544139782 -0.2151071947 0 0.7411242688 -3.3209554609 0.7410986156 0 -2.6267438808 -0.2798380813 -1.7909262554 0 2.259670846 -3.074181458 0.6841700622 0 2.3762806938 2.1936502852 0.481358441 0 2.6986581551 0.643561623 -1.0722091004 0 -3.6004356338 -1.2771473977 -1.4585837936 0 -4.1968731137 -0.8587610772 -0.3100470614 0 3.663235504 1.7355563192 0.50110638 0 2.8850268231 -3.5014315303 -0.6166935264 0 3.7495655916 -2.7839813551 -1.3320455298 0 0.6089951873 1.0209988841 1.5700400422 0 -2.3542482578 1.4408995946 2.1325332624 0 -1.1325517224 0.9513007021 3.2649828935 0 -1.8224488637 2.5027258023 -1.4477748535 0 -2.4670020227 2.5148353255 0.1929898217 0 -1.0884079946 3.6541855906 1.7792280892 0 -1.5789827875 3.4184328596 3.4600383785 0 0.0932620157 3.124852546 2.9781968414 0 0.3050178968 -2.5287053299 -1.2374926927 0 -1.126523708 -2.708737322 -0.1887253713 0 0.5293007281 -4.3680765755 0.4920544641 0 0.3680945128 -3.1605568086 1.7555159982 0 -1.9424764992 -0.2632144052 -2.6237695755 0 2.7222330611 -3.6433694937 1.5004832437 0 2.4788548639 -2.0191434213 0.8752251682 0 1.8627100741 2.9585228685 1.0375784828 0 2.4561959594 -0.0339484135 -1.8746224895 0 -3.8273741214 -2.1798535584 -2.0032841441 0 -4.9714641931 -1.2671303123 0.3163660836 0 4.4708953129 2.0568287309 1.1400387073 0 2.6028134449 -4.4945764083 -0.9683797193 0 4.1773368272 -3.1736308891 -2.2498069809 0 4.0747832024 -1.7976368442 -1.0158490411 Gaussian 16 13-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/CONF5/opt-b3l #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 CONF5 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 2403.3876906180 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 -0.0624243598 0.000000 3.979985 0.000000 2.260494 3.177136 0.000000 3.442561 4.629361 5.079440 0.000000 2.794837 3.391859 3.514306 2.296470 0.000000 3.097305 5.572362 4.771644 2.285980 2.370042 0.000000 4.223393 7.547528 6.074730 4.129651 4.521550 2.221357 0.000000 2.364244 3.492686 2.441498 3.557534 1.482951 2.878486 4.622734 0.000000 3.712833 3.511948 2.835558 4.801847 2.514153 4.212761 5.928980 1.529287 0.000000 3.626242 2.437984 3.913093 2.709116 1.481337 3.701643 5.890624 2.527346 3.000164 0.000000 1.342605 3.249949 1.205055 3.980484 2.498349 3.574445 4.981896 1.541532 2.543147 3.200346 0.000000 2.837146 4.386814 4.326463 1.212707 1.376067 1.427948 3.577197 2.488913 3.781177 2.403429 3.164148 0.000000 4.907896 4.607939 4.349794 5.208605 3.030152 4.458332 6.155710 2.546605 1.529742 3.523365 3.912621 4.175584 0.000000 3.387705 1.371755 3.437289 3.301533 2.498108 4.532502 6.560420 3.090495 3.599747 1.491891 3.024174 3.230157 4.550473 0.000000 1.455175 4.559286 2.722081 4.444288 4.166127 4.346539 5.071886 3.735591 4.932540 4.760081 2.391733 4.106726 6.248421 4.132442 0.000000 2.459279 5.757310 3.212187 5.687244 5.221915 5.070892 5.269102 4.466840 5.535400 6.014174 3.140453 5.183983 6.839435 5.497374 1.522153 0.000000 3.384793 2.235422 3.865824 3.355367 3.351346 4.881385 6.692041 3.956807 4.743093 2.622303 3.476050 3.624166 5.790761 1.361445 3.710596 5.196353 0.000000 3.042003 6.857522 4.290198 5.805376 5.570028 4.744015 4.306156 4.882970 6.080635 6.626670 3.909078 5.260300 7.167225 6.395084 2.569504 1.539520 6.149106 0.000000 3.989916 6.335367 5.276316 3.530094 3.020956 1.391395 2.261673 3.169367 4.179106 4.430890 4.167640 2.553992 4.061140 5.457880 5.296710 5.757784 6.025917 5.273024 0.000000 3.335633 6.477652 5.356546 2.894471 3.572230 1.374804 1.307283 3.920492 5.354219 4.826496 4.200981 2.469039 5.735568 5.405581 4.239853 4.778851 5.452442 4.135117 2.218169 0.000000 3.998160 2.232930 3.883271 4.756694 4.477660 6.089583 7.787098 4.734325 5.295703 3.720015 3.928318 4.920427 6.517746 2.239100 3.927241 5.278721 1.432883 6.493194 7.178506 6.596741 0.000000 4.292643 1.360678 3.466967 5.323674 4.446178 6.394402 8.208675 4.463131 4.633279 3.591697 3.779328 5.237328 5.868087 2.199613 4.429201 5.617039 2.234605 6.898081 7.290397 7.098325 1.360118 0.000000 4.557232 7.473923 6.031505 4.412546 4.253228 2.191691 1.383664 4.240686 5.303625 5.688556 4.961120 3.596886 5.252783 6.586337 5.654846 5.845053 6.991357 5.013690 1.366196 2.144338 8.104177 8.316836 0.000000 3.806078 7.620424 5.452736 5.915991 6.246954 5.111407 4.371960 5.867627 7.213978 7.245472 4.945327 5.640411 8.246163 6.975339 3.157069 2.544109 6.491310 1.505277 5.822242 4.174110 6.907781 7.565120 5.411204 0.000000 4.315960 8.166574 6.254586 5.656222 6.337224 4.777887 3.650571 6.183511 7.619640 7.411497 5.535034 5.484458 8.469362 7.335543 3.989487 3.692829 6.865758 2.523713 5.472765 3.594436 7.503938 8.239954 4.877922 1.331875 0.000000 2.586348 4.575308 3.037667 3.823385 2.083641 2.439419 3.833757 1.090330 2.136498 3.416812 2.101988 2.636772 2.760763 4.097361 3.964984 4.422349 4.843375 4.503332 2.384038 3.389783 5.672155 5.492230 3.313849 5.514934 5.723911 0.000000 4.019820 2.668089 2.821956 5.016055 2.819776 4.895584 6.758665 2.162007 1.091887 2.746248 2.792762 4.177983 2.180380 3.070441 5.091187 5.847451 4.292869 6.616038 5.066647 6.036388 4.672995 3.827519 6.241673 7.709403 8.192037 3.045247 0.000000 3.925199 4.106777 2.642856 5.645022 3.420146 4.799936 6.224765 2.120298 1.092279 4.003199 2.680048 4.576748 2.165286 4.384292 4.984685 5.304039 5.413920 5.862787 4.648000 5.795180 5.776549 5.044525 5.590496 7.143891 7.675941 2.431188 1.736287 0.000000 4.308308 3.240998 4.926006 2.353077 2.073694 3.825183 6.014525 3.414947 3.970463 1.087679 4.126643 2.460988 4.231967 2.126208 5.401594 6.728918 2.916728 7.232620 4.631027 4.902851 4.177176 4.269884 5.871918 7.674694 7.681797 4.149053 3.772120 5.009288 0.000000 4.370496 2.496409 4.169281 3.702030 2.096949 4.402153 6.588048 2.775067 2.652437 1.089363 3.651545 3.256211 2.941012 2.116348 5.533893 6.681987 3.430982 7.336198 4.862479 5.637946 4.288531 3.824481 6.187247 8.092915 8.309567 3.686404 2.219883 3.696287 1.762868 0.000000 5.118526 4.533535 4.873925 4.688580 2.729216 4.258740 6.146566 2.823268 2.186267 3.016422 4.280329 3.796073 1.093171 4.272254 6.506714 7.285430 5.530734 7.594716 3.977650 5.615730 6.411845 5.864667 5.281368 8.528275 8.633424 3.139842 2.574065 3.084640 3.504030 2.390563 0.000000 5.820035 5.024451 4.925299 6.221263 4.028884 5.550055 7.205364 3.492518 2.171128 4.285897 4.707537 5.230811 1.092308 5.207795 7.091236 7.628557 6.507507 8.037086 5.100660 6.821978 7.094194 6.273857 6.250456 9.188670 9.477734 3.755933 2.504784 2.514774 4.998442 3.504094 1.766739 0.000000 5.061111 5.502577 4.752613 5.419738 3.397882 4.218650 5.615764 2.814915 2.177953 4.232072 4.209263 4.295177 1.094540 5.315170 6.430461 6.853669 6.460254 6.955854 3.509062 5.417627 7.259892 6.714684 4.561889 8.038957 8.176861 2.583619 3.088875 2.511811 4.862737 3.832030 1.764671 1.764869 0.000000 2.017001 5.068658 3.724380 4.158973 4.461848 4.319787 4.896713 4.352661 5.685100 5.021570 3.213796 4.084746 6.897842 4.410220 1.090217 2.175471 3.736164 2.794817 5.435552 3.977450 4.107048 4.890388 5.699498 2.826311 3.455288 4.535972 5.846925 5.869356 5.466775 5.930234 7.019286 7.809271 7.055466 0.000000 2.073994 3.967669 2.490432 4.856340 4.427000 5.094281 6.071663 4.002364 4.981695 4.705546 2.542796 4.596313 6.402664 3.781661 1.090745 2.174280 3.273723 3.515936 6.062347 5.162409 3.127656 3.586666 6.570343 4.111455 5.008901 4.473948 4.910706 5.032297 5.406373 5.406320 6.660412 7.145657 6.748929 1.783714 0.000000 3.380018 6.308763 3.941592 6.478932 6.165171 6.063486 6.183102 5.465860 6.482025 6.824342 4.053057 6.104181 7.842547 6.127764 2.125269 1.096975 5.646797 2.169160 6.816723 5.680629 5.514849 5.940992 6.861193 2.744056 4.025768 5.496411 6.689561 6.224682 7.516754 7.512772 8.284352 8.595552 7.906644 2.534743 2.441029 0.000000 2.702186 5.585450 2.666599 6.125938 5.239139 5.358331 5.692869 4.223579 5.043586 6.024135 2.896103 5.458547 6.386080 5.543712 2.137891 1.092667 5.463044 2.175616 5.858654 5.281938 5.443060 5.513959 6.033525 3.475417 4.594474 4.192594 5.359729 4.630097 6.865298 6.533708 6.968693 7.069626 6.409123 3.059627 2.493612 1.755114 0.000000 3.479858 3.270907 4.522885 2.801140 3.526157 4.586041 6.265883 4.343314 5.358417 3.015582 3.926033 3.376289 6.301093 2.168763 3.758129 5.279567 1.078020 6.041692 5.859152 4.976918 2.265954 3.284858 6.721900 6.149731 6.357842 5.074175 5.069120 6.066995 3.007955 3.990842 5.954985 7.120349 6.856038 3.479288 3.546238 5.715587 5.736852 0.000000 3.967558 7.651688 4.836233 6.838203 6.434776 5.600101 4.951132 5.584329 6.632212 7.527660 4.629546 6.213979 7.697772 7.308170 3.483111 2.146021 7.124484 1.097409 5.935411 4.999708 7.370972 7.675031 5.551314 2.128165 3.133238 5.121225 7.212485 6.251705 8.192731 8.158504 8.237293 8.497609 7.409720 3.818628 4.305797 2.520135 2.416634 7.084802 0.000000 2.709789 6.623393 4.107518 5.217970 4.868344 3.844521 3.375107 4.182841 5.413480 6.073303 3.507055 4.535902 6.352489 6.077897 2.802756 2.175411 6.016701 1.094371 4.232409 3.306178 6.554006 6.878714 3.954806 2.141956 2.659272 3.636153 6.075492 5.251356 6.659192 6.744176 6.762340 7.260478 6.047664 3.073890 3.821817 3.076535 2.555982 5.905457 1.757353 0.000000 4.480876 6.194870 5.370031 3.921417 2.936899 2.161481 3.321004 3.055916 3.703438 4.234604 4.346557 2.880013 3.247106 5.432102 5.881300 6.385742 6.216319 6.056071 1.076181 3.241768 7.349673 7.287407 2.241727 6.746314 6.492434 2.368399 4.613550 4.238144 4.468236 4.433576 3.121392 4.233802 2.631466 6.141012 6.523586 7.466903 6.339751 6.185831 6.673683 5.018282 0.000000 3.258852 6.440267 5.468208 2.774061 3.927291 2.141658 2.136591 4.379894 5.887595 4.979290 4.360078 2.734542 6.442279 5.310978 3.869752 4.537387 5.089572 3.978575 3.243336 1.077810 6.196888 6.884151 3.198778 3.713451 3.087050 4.048551 6.432173 6.345500 4.992366 5.916857 6.286269 7.527298 6.253906 3.355192 4.778350 5.300826 5.226256 4.467897 4.948741 3.391633 4.217585 0.000000 4.576434 3.272076 4.568049 5.453752 5.430439 6.830774 8.363398 5.657813 6.288936 4.746257 4.689957 5.725853 7.556257 3.286130 4.173681 5.450223 2.257580 6.713743 7.986634 7.171309 1.078461 2.179189 8.815421 6.980367 7.630567 6.534177 5.690777 6.694836 5.123950 5.358576 7.472974 8.139040 8.265981 4.217203 3.296503 5.476829 5.717719 2.758867 7.570708 6.933986 8.247837 6.641138 0.000000 5.052663 2.073004 3.814157 6.370385 5.318323 7.311282 9.084019 5.139903 5.072945 4.486435 4.399787 6.208910 6.330359 3.194194 5.074841 6.085414 3.303504 7.462575 8.123643 8.025563 2.242826 1.076638 9.143757 8.221141 9.004136 6.160257 4.181113 5.324756 5.219225 4.537710 6.437192 6.583776 7.212926 5.643342 4.137259 6.317052 5.845263 4.339010 8.138896 7.509001 8.067356 7.841639 2.742769 0.000000 5.479426 8.383776 6.786994 5.463688 5.175110 3.247721 2.153154 5.029385 5.918039 6.615584 5.791571 4.627522 5.711375 7.562759 6.540084 6.556745 8.026646 5.605764 2.199998 3.167363 9.111236 9.259245 1.078779 6.041138 5.483152 4.021457 6.924377 6.093948 6.819222 7.017200 5.819447 6.620981 4.866536 6.635836 7.470431 7.565412 6.665801 7.789749 5.973274 4.544436 2.761554 4.185516 9.833170 10.044167 0.000000 4.413793 7.979178 5.891980 6.596669 6.998217 6.052220 5.424114 6.627327 7.939050 7.860310 5.539004 6.431136 9.071268 7.405238 3.442842 2.786681 6.766748 2.205944 6.847294 5.140081 7.005173 7.738753 6.488331 1.090717 2.091274 6.390654 8.331746 7.844227 8.293070 8.728325 9.358247 9.985691 8.940303 3.035941 4.207735 2.539355 3.767384 6.426850 2.614211 3.089015 7.753729 4.554116 6.912039 8.332866 7.131344 0.000000 5.191031 8.902493 7.188092 6.163565 7.134056 5.522746 4.333199 7.118339 8.587150 8.129099 6.465546 6.172208 9.422320 8.008698 4.760739 4.557936 7.408112 3.506502 6.285760 4.259599 8.044652 8.902173 5.650836 2.108217 1.084943 6.702180 9.119232 8.696142 8.298296 9.081473 9.517367 10.449538 9.147819 4.054080 5.709214 4.717274 5.527487 6.786935 4.050020 3.739453 7.332647 3.600097 8.069930 9.691261 6.239787 2.421999 0.000000 4.225205 8.102832 6.213176 5.249591 5.874663 4.048454 2.626635 5.754695 7.183736 7.073138 5.364263 4.968117 7.873121 7.214175 4.268494 4.064560 6.914834 2.795401 4.588781 2.802918 7.705576 8.354636 3.867038 2.116072 1.085644 5.161707 7.857027 7.280008 7.311431 7.928030 8.012076 8.899776 7.485707 3.846390 5.344888 4.631563 4.824682 6.414614 3.401183 2.484394 5.633018 2.543209 7.972779 9.159194 4.434147 3.072854 1.851089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909301 0.2021021 0.1583712 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.72D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.03D-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 -1165.26875752358 -1165.34254120891 -0.073783685335 -1165.34245304241 0.000088166503 -1165.34283333005 -0.000380287643 -1165.34291631095 -0.000082980896 -1165.34292455797 -0.000008247021 -1165.34292508789 -0.000000529921 -1165.34292514478 -0.000000056893 -1165.34292514897 -0.000000004190 -1165.34292514988 -0.000000000902 -1165.34292514979 0.000000000088 -1165.34292514972 0.000000000071 -1165.34292515 12 1.160159825691e+03 -7.523655201994e+03 2.794827184895e+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. PT23619.700S Thu Jan 13 04:16:27 2022 GINC-FRESNEDILLAS PAULAPLA 13-Jan-2022 0 Single Point pefurazoate CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3429251 RMSD=2.220e-09 Dipole=-0.9770545,0.0238463,0.7711712 Quadrupole=-7.8530393,9.2551885,-1.4021492,0.6010489,4.7312432,8.5447255 PG=C01 [X(C18H23N3O4)] 0 0.0717382675 -1.041609407 0.1050487439 0 -3.6654462546 0.3271835247 0.0931476208 0 -1.4464078378 -1.2065684118 1.7717379101 0 0.1782924998 1.5161818247 -2.1965981348 0 -0.5566943641 1.6784559332 -0.0269818582 0 1.7495313543 1.4816109904 -0.5365630888 0 3.8491433886 0.7601091635 -0.4624639742 0 -0.4351274017 0.9565494501 1.2626753172 0 -1.2959243409 1.5603911192 2.3731356409 0 -1.9266441081 1.9150773047 -0.5384570863 0 -0.6994719455 -0.5521931848 1.0890684776 0 0.4023205977 1.5482691844 -1.005195274 0 -0.9490867675 3.0223475485 2.660360192 0 -2.70094599 0.6712285319 -0.8195875063 0 -0.066170749 -2.4544139782 -0.2151071947 0 0.7411242688 -3.3209554609 0.7410986156 0 -2.6267438808 -0.2798380813 -1.7909262554 0 2.259670846 -3.074181458 0.6841700622 0 2.3762806938 2.1936502852 0.481358441 0 2.6986581551 0.643561623 -1.0722091004 0 -3.6004356338 -1.2771473977 -1.4585837936 0 -4.1968731137 -0.8587610772 -0.3100470614 0 3.663235504 1.7355563192 0.50110638 0 2.8850268231 -3.5014315303 -0.6166935264 0 3.7495655916 -2.7839813551 -1.3320455298 0 0.6089951873 1.0209988841 1.5700400422 0 -2.3542482578 1.4408995946 2.1325332624 0 -1.1325517224 0.9513007021 3.2649828935 0 -1.8224488637 2.5027258023 -1.4477748535 0 -2.4670020227 2.5148353255 0.1929898217 0 -1.0884079946 3.6541855906 1.7792280892 0 -1.5789827875 3.4184328596 3.4600383785 0 0.0932620157 3.124852546 2.9781968414 0 0.3050178968 -2.5287053299 -1.2374926927 0 -1.126523708 -2.708737322 -0.1887253713 0 0.5293007281 -4.3680765755 0.4920544641 0 0.3680945128 -3.1605568086 1.7555159982 0 -1.9424764992 -0.2632144052 -2.6237695755 0 2.7222330611 -3.6433694937 1.5004832437 0 2.4788548639 -2.0191434213 0.8752251682 0 1.8627100741 2.9585228685 1.0375784828 0 2.4561959594 -0.0339484135 -1.8746224895 0 -3.8273741214 -2.1798535584 -2.0032841441 0 -4.9714641931 -1.2671303123 0.3163660836 0 4.4708953129 2.0568287309 1.1400387073 0 2.6028134449 -4.4945764083 -0.9683797193 0 4.1773368272 -3.1736308891 -2.2498069809 0 4.0747832024 -1.7976368442 -1.0158490411