Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF657 gas EM64L-G16RevC.01 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-3045759/Gau-17960.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045759/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF657/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF657 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 1.3258 1.43 1.3517 1.3459 1.1979 1.2066 1.454 1.4633 1.3562 1.4167 1.3803 1.3668 1.2949 1.3676 1.5287 1.5283 1.0926 1.521 1.092 1.091 1.4886 1.0896 1.09 1.0905 1.0893 1.0916 1.3551 1.5133 1.0924 1.0936 1.5282 1.0931 1.0934 1.426 1.0769 1.4951 1.0962 1.0935 1.3588 1.0757 1.0786 1.3527 1.0772 1.0776 1.0782 1.3256 1.0868 1.0814 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.3086 107.6676 117.5088 125.8526 115.6206 129.6934 123.4212 106.4632 105.6332 113.14 110.3808 108.0604 112.056 106.6026 106.2068 112.3227 111.2262 107.5095 110.3759 109.8481 105.2728 113.6831 109.3762 108.1746 109.6152 109.0776 106.6675 124.7269 110.7778 124.4808 123.7467 119.4961 116.7556 112.2774 110.475 111.6588 107.1669 107.6706 107.3513 117.1333 109.7994 133.0671 107.51 109.5299 109.8462 111.1122 111.4214 107.4204 111.4696 110.1959 109.249 109.4441 109.5241 106.845 106.2678 126.0162 127.7158 111.7561 108.942 110.4909 109.1708 109.8996 106.4241 105.0934 122.5561 132.2641 111.9205 121.7822 126.2924 105.9709 127.4817 126.5422 110.2927 116.656 133.0443 110.8611 121.6024 127.5329 125.1489 115.7743 119.0714 121.6389 121.7986 116.5621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.4125 -176.9213 173.6149 52.7738 -64.9842 179.9635 0.1123 0.148 -179.0175 -62.6953 63.7753 179.5174 105.2122 -128.3172 -12.5752 -110.4122 126.7106 10.8961 80.4422 -42.4351 -158.2495 -159.9204 19.6107 8.1876 -172.2813 -132.4727 47.9752 39.025 -140.5271 173.6648 -3.335 1.0579 -175.9419 -174.9376 5.818 -1.7506 179.005 1.6513 -179.1456 -0.9389 178.42 -55.3904 68.8905 -176.3476 179.0334 -56.6857 58.0762 63.245 -172.4741 -57.7122 46.7529 -134.577 173.8272 -7.5026 -70.1445 108.5257 65.9789 -174.4543 -55.061 -58.7718 60.795 -179.8116 -174.4181 -54.8512 64.5421 100.45 -79.7415 -136.804 43.0044 -20.3529 159.4556 -0.3106 179.8254 179.8706 0.0065 -174.3008 63.9762 -53.1211 -54.4609 -176.1839 66.7188 65.2892 -56.4338 -173.5311 177.3499 56.6343 -59.9413 -60.4924 178.7919 62.2164 56.3307 -64.385 179.0395 0.3886 179.5969 -179.7505 -0.5421 119.7091 -59.4332 -119.7086 61.1491 -3.3362 177.5215 -0.1054 -179.4169 176.4771 -2.8343 -0.3325 178.647 -179.5505 -0.5711 -179.5195 0.7097 -0.4033 179.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2333.3185924312 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= 1.31D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00292 0.00379 0.00408 0.00432 0.00605 0.00805 0.00859 0.01016 0.01140 0.01609 0.01681 0.01726 0.01768 0.02095 0.02257 0.02302 0.02366 0.02431 0.02468 0.02488 0.02593 0.02642 0.02979 0.03076 0.03083 0.03270 0.03571 0.03753 0.04040 0.04192 0.04581 0.04933 0.04952 0.05149 0.05361 0.05482 0.05495 0.05575 0.05613 0.05732 0.05804 0.06124 0.06636 0.07175 0.08200 0.08354 0.09353 0.09646 0.10086 0.11323 0.12174 0.12257 0.12822 0.13265 0.13896 0.15107 0.15968 0.15971 0.15997 0.15999 0.16000 0.16000 0.16002 0.16009 0.16024 0.16030 0.16254 0.19625 0.20352 0.21858 0.21927 0.21949 0.22000 0.22060 0.22211 0.23290 0.23460 0.23771 0.24050 0.24475 0.24844 0.25132 0.25410 0.26006 0.26944 0.28870 0.29566 0.30160 0.30554 0.30961 0.32211 0.32915 0.33408 0.34110 0.34378 0.34406 0.34428 0.34466 0.34613 0.34631 0.34654 0.34699 0.34741 0.34752 0.34875 0.34931 0.34991 0.35189 0.35598 0.35825 0.36126 0.36185 0.36282 0.36334 0.36373 0.36601 0.37168 0.38189 0.38743 0.40954 0.41852 0.44533 0.46937 0.47320 0.48117 0.50386 0.50956 0.52212 0.53865 0.55312 0.60046 0.60632 0.64838 0.65563 0.70601 1.01036 1.06998 -3.28324812e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53419 2.74259 2.59392 2.57878 2.27672 2.29800 2.77946 2.79948 2.57905 2.70180 2.63484 2.60634 2.46821 2.61364 2.89961 2.90131 2.05924 2.89073 2.06547 2.06572 2.81731 2.05939 2.05828 2.06593 2.06385 2.06806 2.57070 2.86618 2.06308 2.06601 2.90552 2.06802 2.06794 2.71054 2.03677 2.83933 2.07619 2.07015 2.58055 2.03362 2.03788 2.56765 2.03796 2.03531 2.03880 2.51459 2.05858 2.04879 2.05269 2.04539 1.86924 2.05943 2.19516 2.01382 2.25810 2.15829 1.85810 1.84292 1.97114 1.91154 1.87716 1.95767 1.88361 1.85717 1.95798 1.92269 1.87175 1.93327 1.93141 1.84232 1.96727 1.89825 1.88589 1.91675 1.90192 1.89218 2.17617 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0.00006 -0.00007 -0.00007 -0.00009 -0.00021 -0.00024 -0.00023 -0.00007 -0.00010 -0.00009 0.00020 0.00021 0.00005 0.00006 -0.00024 -0.00025 -0.00001 -0.00002 0.00018 0.00024 -0.00001 0.00005 -0.00020 -0.00017 -0.00002 0.00002 0.00003 -0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00014 -0.00016 -0.00016 -0.00015 -0.00017 -0.00017 -0.00014 -0.00016 -0.00016 -0.00021 -0.00015 -0.00019 -0.00013 -0.00020 -0.00014 0.00002 0.00004 -0.00004 -0.00002 -0.00009 -0.00007 -0.00006 -0.00011 -0.00009 -0.00009 -0.00012 -0.00011 -0.00010 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00003 0.00002 -0.00005 -0.00001 -0.00007 -0.00007 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00002 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00000 2.53417 2.74257 2.59389 2.57876 2.27673 2.29801 2.77946 2.79947 2.57906 2.70178 2.63483 2.60635 2.46821 2.61364 2.89959 2.90132 2.05924 2.89073 2.06547 2.06572 2.81729 2.05939 2.05829 2.06593 2.06385 2.06806 2.57071 2.86616 2.06308 2.06602 2.90553 2.06802 2.06794 2.71054 2.03677 2.83933 2.07620 2.07015 2.58056 2.03362 2.03788 2.56767 2.03796 2.03531 2.03880 2.51459 2.05858 2.04879 2.05270 2.04538 1.86926 2.05943 2.19515 2.01381 2.25814 2.15827 1.85810 1.84293 1.97115 1.91153 1.87716 1.95767 1.88362 1.85716 1.95799 1.92270 1.87176 1.93326 1.93140 1.84232 1.96724 1.89827 1.88590 1.91677 1.90192 1.89216 2.17617 1.92646 2.18055 2.15847 2.09028 2.03440 1.94629 1.93142 1.94272 1.87932 1.88000 1.88131 2.03766 1.91664 2.32822 1.86662 1.88564 1.89885 1.95409 1.96443 1.89195 1.94995 1.91623 1.89386 1.91561 1.91612 1.87024 1.85896 2.18649 2.23760 1.95711 1.89605 1.92474 1.90355 1.91857 1.86106 1.83540 2.12256 2.32432 1.95204 2.11480 2.21633 1.85488 2.22350 2.20476 1.92502 2.02509 2.33294 1.93581 2.11829 2.22900 2.18586 2.01649 2.08075 2.12351 2.12116 2.03852 0.12262 -3.01599 2.94988 0.84340 -1.20711 -3.11133 -0.00361 0.00458 -3.12200 -1.12985 1.06551 3.07691 1.81861 -2.26922 -0.25782 -1.97315 2.18009 0.12951 1.34167 -0.78827 -2.83886 -2.76671 0.38447 0.18618 -2.94582 -2.33170 0.80070 0.64902 -2.50177 3.02143 -0.08030 0.01932 -3.08242 -3.04292 0.10415 -0.03078 3.11628 0.02834 -3.11912 -0.01538 3.11304 -1.02717 1.13517 3.13185 3.08569 -1.03515 0.96153 1.04551 -3.07533 -1.07865 0.95640 -2.18220 -3.12373 0.02086 -1.06774 2.07684 1.09343 -3.09825 -1.00659 -1.06301 1.02850 3.12016 -3.10007 -1.00856 1.08310 1.67204 -1.42568 -2.49167 0.69379 -0.42140 2.76406 0.00134 -3.12423 3.10130 -0.02427 -3.05619 1.09750 -0.94128 -0.99389 -3.12338 1.12102 1.14262 -0.98688 -3.02566 3.08914 0.98395 -1.04981 -1.06419 3.11380 1.08004 0.98720 -1.11799 3.13143 0.00144 3.13384 3.12638 -0.02440 2.10408 -1.02337 -2.07828 1.07746 -0.04365 3.11209 -0.00300 -3.13037 3.09205 -0.03532 -0.00373 3.11921 -3.13626 -0.01332 -3.13422 0.00931 -0.00725 3.13627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001046 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.712301e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.341 1.4513 1.3726 1.3646 1.2048 1.216 1.4708 1.4814 1.3648 1.4297 1.3943 1.3792 1.3061 1.3831 1.5344 1.5353 1.0897 1.5297 1.093 1.0931 1.4909 1.0898 1.0892 1.0932 1.0921 1.0944 1.3604 1.5167 1.0917 1.0933 1.5375 1.0943 1.0943 1.4344 1.0778 1.5025 1.0987 1.0955 1.3656 1.0761 1.0784 1.3587 1.0784 1.077 1.0789 1.3307 1.0894 1.0842 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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109.9259 106.6312 105.1608 121.6126 133.1754 111.8441 121.1688 126.9863 106.2769 127.3977 126.323 110.2963 116.0276 133.6686 110.9135 121.368 127.7135 125.2408 115.5358 119.2185 121.668 121.533 116.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.0266 -172.8027 169.0064 48.3135 -69.1731 -178.2684 -0.2066 0.2636 -178.8783 -64.7403 61.0439 176.2901 104.2029 -130.013 -14.7667 -113.041 124.9239 7.4334 76.8763 -45.1588 -162.6493 -158.5324 22.0168 10.6645 -168.7863 -133.5828 45.8907 37.1868 -143.3397 173.1049 -4.6149 1.1073 -176.6125 -174.3347 5.9772 -1.763 178.5489 1.6218 -178.7123 -0.8788 178.3659 -58.8511 65.0424 179.4431 176.7985 -59.308 55.0927 59.9042 -176.2023 -61.8016 54.802 -125.0268 -178.9728 1.1983 -61.1739 118.9973 62.6572 -177.507 -57.6637 -60.8975 58.9383 178.7816 -177.6129 -57.7771 62.0662 95.8133 -81.6768 -142.7515 39.7584 -24.1329 158.377 0.0757 -179.0075 177.6935 -1.3897 -175.1017 62.886 -53.9279 -56.9391 -178.9514 64.2346 65.4744 -56.5379 -173.3519 176.9956 56.3782 -60.1482 -60.972 178.4106 61.8842 56.565 -64.0523 179.4212 0.0841 179.5549 179.1316 -1.3976 120.5588 -58.6311 -119.0736 61.7365 -2.4974 178.3127 -0.1735 -179.3582 177.1634 -2.0213 -0.2155 178.7185 -179.6937 -0.7597 -179.5778 0.5331 -0.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0571923389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.114540 0.000000 2.236609 3.839250 0.000000 4.549345 4.533993 5.723839 0.000000 2.711850 3.328491 3.475867 2.261308 0.000000 3.808306 5.303937 5.076293 2.268550 2.361443 0.000000 5.576437 7.464984 6.785943 4.067275 4.521301 2.205970 0.000000 2.351837 3.918953 2.417380 3.591691 1.453985 2.877152 4.711914 0.000000 3.695241 4.746373 2.817739 4.381543 2.489557 3.932372 5.541833 1.528686 0.000000 3.307513 2.424536 3.791002 2.683032 1.463270 3.680875 5.866046 2.494116 3.072901 0.000000 1.325825 3.383898 1.197939 4.644583 2.448987 3.941215 5.736065 1.528304 2.535195 3.029900 0.000000 3.569868 4.238686 4.710382 1.206621 1.356240 1.416708 3.548324 2.502681 3.480310 2.386801 3.597959 0.000000 4.882339 5.743320 4.325529 4.134561 2.966601 3.829689 5.140170 2.533072 1.520966 3.608816 3.892963 3.455360 0.000000 3.272729 1.351674 4.249575 3.241024 2.471257 4.344225 6.526024 3.495144 4.366657 1.488633 3.498738 3.132169 5.061114 0.000000 1.429974 3.347714 2.701711 5.796723 4.058763 5.141858 6.795701 3.701633 4.894952 4.372353 2.366597 4.911111 6.201317 3.965569 0.000000 2.374231 3.732351 4.171665 5.938754 4.686816 5.371221 6.890416 4.690055 6.056924 4.987007 3.621278 5.219899 7.210772 4.237134 1.513276 0.000000 4.100418 2.214564 5.461254 3.300219 3.363597 4.676333 6.719540 4.570108 5.564500 2.609106 4.617922 3.541370 6.094716 1.355130 4.655479 4.483699 0.000000 3.742509 4.560841 5.144946 7.368345 6.124284 6.895496 8.358186 6.084572 7.360210 6.249333 4.858477 6.710482 8.602864 5.334429 2.513635 1.528227 5.482157 0.000000 3.386220 5.568388 4.874828 3.479018 3.055164 1.380346 2.245076 3.129827 4.390269 4.429569 3.767198 2.531868 4.613572 4.866164 4.556223 4.689839 5.201518 6.176569 0.000000 5.142454 6.596666 6.285624 2.860161 3.553849 1.366810 1.294873 4.007733 4.778837 4.796290 5.201537 2.451183 4.277983 5.545747 6.465718 6.642373 5.762658 8.155464 2.200655 0.000000 4.432005 2.214576 5.823266 4.678945 4.473726 5.805368 7.800695 5.466973 6.514895 3.703100 5.134452 4.799281 7.252478 2.225399 4.540980 4.132381 1.425973 4.769814 6.086333 6.960478 0.000000 3.881559 1.345935 4.931571 5.225512 4.404828 6.081392 8.162752 5.097464 6.050429 3.570271 4.467673 5.084075 7.015473 2.177806 3.762658 3.657583 2.219193 4.165810 6.244312 7.353488 1.352741 0.000000 4.657108 6.921399 6.020034 4.341830 4.279149 2.174544 1.367612 4.271109 5.336693 5.679735 4.984833 3.566074 5.315251 6.174509 5.744836 5.794918 6.420799 7.217171 1.358845 2.121671 7.325322 7.562360 0.000000 4.872982 5.411274 6.527859 7.869480 6.999084 7.496923 8.811757 7.168333 8.536496 7.113879 6.099049 7.363179 9.670140 6.038610 3.842949 2.502920 5.853701 1.495104 6.765678 8.668552 4.996471 4.724119 7.694408 0.000000 5.912702 6.725881 7.539858 8.951835 8.126960 8.394355 9.478510 8.219376 9.607270 8.353327 7.142640 8.418258 10.736002 7.323038 4.860012 3.562780 7.105988 2.504921 7.524768 9.488028 6.266130 6.045845 8.298087 1.325621 0.000000 2.657165 4.803621 3.006957 3.787476 2.071955 2.389382 3.869431 1.092646 2.117848 3.399079 2.112283 2.598350 2.756652 4.318006 4.011797 4.875830 5.226541 6.319206 2.380700 3.388710 6.139308 5.875915 3.355993 7.336148 8.270848 0.000000 3.971406 4.352093 2.792884 4.741839 2.840872 4.724890 6.502967 2.176702 1.091976 2.876654 2.774595 4.000485 2.159235 4.125147 5.008920 6.228315 5.414893 7.420339 5.244416 5.644091 6.279340 5.696185 6.292837 8.637266 9.776718 3.040821 0.000000 3.974598 5.453350 2.683135 5.350669 3.397514 4.555154 5.906672 2.128516 1.090955 4.065979 2.727471 4.356334 2.151809 5.251024 5.034508 6.316880 6.473133 7.547193 4.759502 5.342897 7.319898 6.740080 5.587208 8.807130 9.800465 2.391667 1.734994 0.000000 4.354986 3.225756 4.773768 2.409938 2.094319 3.945202 6.029384 3.245898 3.536577 1.089554 4.040377 2.551562 3.646808 2.119466 5.448745 5.980089 2.876522 7.241505 4.947267 4.834459 4.132846 4.232349 6.082492 8.014539 9.258428 4.054899 3.313047 4.610125 0.000000 3.434309 2.498557 3.252239 3.687873 2.079475 4.430942 6.568959 2.497485 2.660982 1.089991 2.816166 3.260552 3.450409 2.113007 4.378179 5.260857 3.409613 6.418050 5.071489 5.546825 4.266121 3.805809 6.324803 7.446061 8.695088 3.559722 2.125378 3.570249 1.748273 0.000000 5.104351 5.466976 4.839275 3.429539 2.732142 3.697864 5.168785 2.860335 2.181774 3.131552 4.270072 3.033583 1.090524 4.603725 6.448380 7.319452 5.520284 8.728220 4.734722 4.108171 6.773303 6.686501 5.489178 9.698073 10.817315 3.231246 2.520386 3.073198 2.880943 3.155382 0.000000 5.790623 6.526699 4.899582 5.111701 3.996003 4.885662 6.027969 3.475207 2.158446 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5.077878 1.076146 3.244734 5.422361 5.347906 2.243635 5.723366 6.566680 2.315912 5.072036 4.675712 4.953377 4.744019 5.007739 5.955493 4.580239 4.341142 3.923767 3.111267 3.500670 5.067835 5.675550 5.466898 0.000000 5.914907 6.907493 6.976888 2.769366 3.941524 2.145871 2.136277 4.571034 5.126697 5.017395 5.897903 2.745048 4.346944 5.774512 7.290646 7.456065 5.903269 8.968262 3.247548 1.078399 7.147819 7.633994 3.197587 9.442672 10.370547 4.108925 5.863942 5.840702 4.835412 5.821628 3.860785 5.199350 3.807358 7.805055 7.866986 7.174411 6.974039 5.387230 9.372481 9.542911 4.220633 0.000000 5.461956 3.274545 6.824008 5.302954 5.437790 6.413138 8.217569 6.510546 7.642627 4.745398 6.187707 5.543493 8.348954 3.286377 5.402090 4.762240 2.258183 5.139939 6.619741 7.464922 1.078443 2.178340 7.742199 5.063080 6.253934 7.053848 7.436251 8.428197 5.096237 5.349166 7.814439 9.247578 8.762592 5.133765 6.467656 5.428607 3.731436 2.756061 4.821963 6.224474 6.122046 7.768240 0.000000 4.311205 2.076560 5.107920 6.199993 5.242216 6.811775 8.804960 5.777729 6.783769 4.490772 4.892021 5.958519 7.904820 3.196599 3.731251 3.552725 3.304508 3.593977 6.762794 8.118340 2.242128 1.077038 8.053019 4.169430 5.456095 6.476972 6.425158 7.317456 5.240061 4.554880 7.673252 8.698706 8.433810 3.051703 4.658485 4.581662 2.978729 4.338784 2.839276 4.500449 5.958337 8.599549 2.742719 0.000000 5.041905 7.467899 6.641789 5.427869 5.230404 3.248010 2.151828 5.078965 6.176341 6.630913 5.591064 4.623445 6.220560 6.955544 6.013589 5.880113 7.183682 7.227423 2.198007 3.165217 7.846768 7.980653 1.078887 7.579018 8.080480 4.108557 7.132781 6.333162 7.130056 7.226283 6.391814 7.170144 5.451401 6.975204 6.167407 5.063185 5.910193 7.128738 8.033928 7.448904 2.762878 4.183818 8.381322 8.602619 0.000000 5.083346 4.983688 6.833467 7.483796 6.845543 7.271963 8.571638 7.229302 8.640044 6.846508 6.309735 7.097582 9.684571 5.652051 4.234971 2.836691 5.342289 2.203490 6.631610 8.390833 4.318809 4.094777 7.536183 1.089354 2.091062 7.399210 8.724411 9.003863 7.681087 7.220086 9.572043 10.665194 9.814829 4.445052 4.841432 3.173965 2.617006 6.020100 2.551723 3.090592 5.761697 9.145741 4.168519 3.770328 7.662429 0.000000 6.825726 7.320857 8.562647 9.558917 8.901585 8.979219 9.875527 9.092294 10.529160 9.101461 8.100644 9.083537 11.592356 8.005868 5.855612 4.470433 7.719357 3.503894 8.079284 9.972574 6.735477 6.501544 8.716171 2.112080 1.084172 9.073507 10.728987 10.738673 9.975425 9.446509 11.592228 12.581903 11.584473 6.247470 6.091302 4.371226 4.671015 8.324355 4.114791 3.726079 7.221930 10.833953 6.494790 6.072286 8.551135 2.431779 0.000000 6.154639 7.156567 7.625240 9.666883 8.605876 8.827226 9.753691 8.501171 9.847116 8.898638 7.336501 8.988543 11.031640 7.989758 5.012920 3.908822 8.017454 2.782106 7.805536 9.896681 7.147442 6.602400 8.476440 2.112453 1.086239 8.459227 10.064384 9.882373 9.881781 9.070163 11.197764 11.957374 11.016686 5.456886 4.944607 3.785475 4.523322 8.748330 3.515367 2.454434 6.842533 10.831821 7.172416 6.092209 8.250055 3.070664 1.848587 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806214 0.1540230 0.1413360 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= 708 707 708 708 708 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 2342.3218372321 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 -0.0598624645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2281.4905393630 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 -0.0541955128 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2283.0394639447 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 -0.0538774351 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2320.4807155962 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 -0.0574529673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2328.4107843351 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 -0.0579694442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.4966424966 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 -0.0575205419 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2323.7366107001 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 -0.0573908873 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.3670677427 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 -0.0574610342 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2323.7319556144 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 -0.0574096753 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.0240182300 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 -0.0574382025 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.3449994181 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 -0.0574677773 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5160569961 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 -0.0574815372 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5699118842 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 -0.0574863222 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5901762442 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 -0.0574893231 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5519058369 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 -0.0574873534 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5209404713 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 -0.0574845816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5060836389 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 -0.0574827641 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54107795862 -1164.71263539275 -0.171557434122 -1165.11161193583 -0.398976543087 -1164.31911731303 0.792494622802 -1165.18080795064 -0.861690637610 -1165.25561423210 -0.074806281457 -1165.25644080788 -0.000826575786 -1165.25647104163 -0.000030233745 -1165.25647848994 -0.000007448311 -1165.25647871811 -0.000000228167 -1165.25647876233 -0.000000044222 -1165.25647877029 -0.000000007956 -1165.25647877056 -0.000000000275 -1165.25647877056 -0.000000000003 -1165.25647877059 -0.000000000026 -1165.25647877062 -0.000000000029 -1165.25647877 16 1.161153841084e+03 -7.382968439632e+03 2.723296719685e+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. 1.18863069e+00 -7.71540600e-01 5.75049283e-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 0.006656224 0.000077179 -0.010773311 -0.002725594 -0.000471097 0.018158194 -0.006387847 -0.002843850 0.012298145 -0.007063416 0.004327635 -0.014987528 0.000605918 0.000274530 -0.000245869 -0.003127293 -0.001197185 0.001098665 0.013379539 0.007243164 -0.002057222 0.004668813 0.001482427 0.005209395 -0.001886432 0.001573409 0.003856810 -0.009575914 0.000978469 0.000864159 0.001859495 0.007066412 -0.000570738 0.000601805 -0.001067200 0.005301033 0.000158472 0.004112192 -0.000831221 0.002588939 0.012645630 -0.003246197 -0.001333582 -0.010286781 0.003207312 0.000710912 0.001582309 -0.002211554 0.002610070 0.002767202 -0.007895887 -0.000899645 -0.001780593 0.001610047 0.000332062 -0.011013890 0.005038305 -0.006715223 0.013053163 -0.006694909 0.000347844 -0.003148707 -0.007042558 -0.004035303 -0.015293457 -0.001397705 0.009730803 -0.007483663 0.004509587 -0.001922169 0.000360755 -0.001268022 0.002862302 -0.003533765 -0.000665600 -0.001101075 -0.001512612 -0.000822542 -0.000610208 -0.001311575 -0.000358280 0.000459105 -0.001500115 0.001100032 0.001510475 0.000504147 -0.001390476 0.000299608 -0.001889248 -0.000137085 -0.000493611 -0.000709672 -0.002017146 -0.000878452 0.001440197 0.001430919 0.002043753 -0.000060917 -0.000399706 -0.001068583 0.002467522 -0.000275427 0.000417803 0.001745743 0.000827114 0.001014577 0.000945790 0.000324084 -0.000985310 0.001196836 -0.000057586 0.000591623 0.001093862 0.000225062 -0.001729881 0.000078323 0.000016304 0.000896010 -0.000327083 0.001211998 -0.001753230 0.000065345 0.000253291 -0.001280938 -0.000622062 -0.000064271 -0.000040009 -0.000604830 -0.000591639 0.000164491 0.000534469 0.000595598 0.000643860 -0.000397324 0.000083588 -0.000913106 0.000710228 -0.001391160 0.000558293 -0.001019069 -0.001731842 0.000814027 -0.000252244 0.001905837 0.018158194 0.004474410 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26012494823 -1165.26012566215 -0.000000713924 -1165.26012566659 -0.000000004441 -1165.26012567070 -0.000000004111 -1165.26012567127 -0.000000000563 -1165.26012567125 0.000000000018 -1165.26012567137 -0.000000000123 -1165.26012567140 -0.000000000030 -1165.26012567 8 1.160507962445e+03 -7.364990112485e+03 2.714773423494e+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) PT84609.500S Fri Jan 14 14:57:12 2022 1.17145654e+00 -7.75863113e-01 5.92284723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2601257 5.713E-9 4.122E-6 -4.9999173,7.4052592,-2.405342,-8.690006,7.5212455,7.7302496 C01 [X(C18H23N3O4)] -0.8507745 -1.0894416 0.6437196 -0.000007295 -0.000004841 0.000003172 0.000000662 -0.000005043 -0.000012115 -0.000004659 -0.000001693 0.000009621 -0.000003793 0.000003796 -0.000002551 -0.000007752 -0.000008733 -0.000000338 0.000001213 -0.000010852 0.000000342 0.000006022 0.000000837 0.000002962 -0.000003170 0.000012190 0.000006399 -0.000001410 -0.000004555 -0.000001896 0.000007462 -0.000003877 -0.000000865 0.000009751 -0.000005919 -0.000014597 0.000004257 -0.000000105 0.000001557 0.000003017 -0.000001122 -0.000000895 0.000002843 0.000006818 0.000005206 0.000008995 0.000008576 -0.000003578 -0.000002883 0.000002515 0.000003051 -0.000002919 -0.000004274 -0.000000495 0.000001093 0.000000261 0.000000224 -0.000007817 0.000004148 0.000001770 -0.000004723 0.000006406 -0.000005680 -0.000002396 0.000001988 -0.000006633 0.000002455 0.000005539 0.000018900 0.000001296 0.000003273 -0.000002770 -0.000000351 0.000001303 0.000000039 -0.000000186 0.000001814 0.000000744 0.000000231 -0.000001507 -0.000000692 -0.000000510 -0.000000312 0.000000247 0.000001495 0.000000085 -0.000000289 -0.000001094 0.000001316 0.000000820 -0.000002405 -0.000000406 0.000002608 -0.000000862 0.000000583 -0.000000817 -0.000002857 0.000000537 0.000000402 -0.000001065 -0.000000009 0.000000684 -0.000000286 0.000001562 -0.000000336 -0.000001316 -0.000003122 0.000002974 0.000001119 0.000002077 -0.000000371 0.000001177 -0.000000933 -0.000002123 0.000000588 -0.000002034 -0.000000409 0.000000321 -0.000000789 0.000000580 0.000001480 0.000000517 0.000000618 0.000001992 -0.000001690 -0.000001354 -0.000000566 -0.000000869 -0.000000460 0.000001383 0.000000297 0.000000080 -0.000000667 -0.000001635 -0.000002612 -0.000001653 -0.000000981 -0.000000158 0.000000981 -0.000000784 -0.000000567 0.000001046 -0.000000111 -0.000000308 0.000001756 -0.000000242 -0.000000092 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF657 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 CONF657 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/CONF657/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 1.341 1.4513 1.3726 1.3646 1.2048 1.216 1.4708 1.4814 1.3648 1.4297 1.3943 1.3792 1.3061 1.3831 1.5344 1.5353 1.0897 1.5297 1.093 1.0931 1.4909 1.0898 1.0892 1.0932 1.0921 1.0944 1.3604 1.5167 1.0917 1.0933 1.5375 1.0943 1.0943 1.4344 1.0778 1.5025 1.0987 1.0955 1.3656 1.0761 1.0784 1.3587 1.0784 1.077 1.0789 1.3307 1.0894 1.0842 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.1921 107.0995 117.9969 125.7735 115.3833 129.3795 123.6609 106.4612 105.5918 112.9379 109.5232 107.5535 112.1661 107.9228 106.4083 112.1842 110.1619 107.2437 110.768 110.6617 105.557 112.7162 108.7615 108.0535 109.8215 108.972 108.4141 124.6852 110.3777 124.9369 123.6714 119.7641 116.5623 111.5136 110.6628 111.3094 107.6785 107.7155 107.7914 116.7498 109.8159 133.3964 106.9494 108.0404 108.7947 111.9612 112.5531 108.4017 111.7243 109.7919 108.5091 109.7569 109.7851 107.1576 106.5108 125.2757 128.2063 112.1339 108.6346 110.2801 109.0654 109.9259 106.6312 105.1608 121.6126 133.1754 111.8441 121.1688 126.9863 106.2769 127.3977 126.323 110.2963 116.0276 133.6686 110.9135 121.368 127.7135 125.2408 115.5358 119.2185 121.668 121.533 116.7989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7.0266 -172.8027 169.0064 48.3135 -69.1731 -178.2684 -0.2066 0.2636 -178.8783 -64.7403 61.0439 176.2901 104.2029 -130.013 -14.7667 -113.041 124.9239 7.4334 76.8763 -45.1588 -162.6493 -158.5324 22.0168 10.6645 -168.7863 -133.5828 45.8907 37.1868 -143.3397 173.1049 -4.6149 1.1073 -176.6125 -174.3347 5.9772 -1.763 178.5489 1.6218 -178.7123 -0.8788 178.3659 -58.8511 65.0424 179.4431 176.7985 -59.308 55.0927 59.9042 -176.2023 -61.8016 54.802 -125.0268 -178.9728 1.1983 -61.1739 118.9973 62.6572 -177.507 -57.6637 -60.8975 58.9383 178.7816 -177.6129 -57.7771 62.0662 95.8133 -81.6768 -142.7515 39.7584 -24.1329 158.377 0.0757 -179.0075 177.6935 -1.3897 -175.1017 62.886 -53.9279 -56.9391 -178.9514 64.2346 65.4744 -56.5379 -173.3519 176.9956 56.3782 -60.1482 -60.972 178.4106 61.8842 56.565 -64.0523 179.4212 0.0841 179.5549 179.1316 -1.3976 120.5588 -58.6311 -119.0736 61.7365 -2.4974 178.3127 -0.1735 -179.3582 177.1634 -2.0213 -0.2155 178.7185 -179.6937 -0.7597 -179.5778 0.5331 -0.4153 179.6955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00217 0.00228 0.00238 0.00263 0.00284 0.00291 0.00338 0.00560 0.00646 0.00690 0.00864 0.01075 0.01238 0.01358 0.01467 0.01907 0.02047 0.02246 0.02546 0.02629 0.02994 0.03104 0.03493 0.03670 0.03714 0.03880 0.03929 0.03944 0.04219 0.04385 0.04568 0.04597 0.04613 0.04720 0.04826 0.05012 0.05220 0.05382 0.05507 0.05778 0.05918 0.06002 0.06327 0.06573 0.07003 0.07091 0.07883 0.08778 0.09000 0.09154 0.09616 0.10026 0.10130 0.10306 0.10527 0.10619 0.10632 0.10974 0.11467 0.11499 0.12227 0.12596 0.13092 0.13410 0.14397 0.14448 0.15504 0.15883 0.16097 0.16154 0.17112 0.18591 0.19315 0.19687 0.20174 0.21101 0.21543 0.22089 0.22428 0.22595 0.23183 0.23535 0.24031 0.24335 0.24657 0.25986 0.27771 0.28026 0.29130 0.29902 0.30798 0.31028 0.31404 0.32086 0.32146 0.32568 0.32709 0.32777 0.32953 0.33055 0.33171 0.33239 0.33386 0.33423 0.33668 0.33777 0.34045 0.34281 0.34526 0.34670 0.34898 0.35235 0.35458 0.35565 0.35715 0.35819 0.36820 0.37108 0.37174 0.37335 0.37470 0.37830 0.37975 0.39252 0.42732 0.42976 0.44329 0.45802 0.46347 0.46674 0.51943 0.54371 0.57873 0.62486 0.64120 0.81908 0.86945 Angle between quadratic step and forces= 75.60 degrees. 1 2 0.00041658 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53419 2.74259 2.59392 2.57878 2.27672 2.29800 2.77946 2.79948 2.57905 2.70180 2.63484 2.60634 2.46821 2.61364 2.89961 2.90131 2.05924 2.89073 2.06547 2.06572 2.81731 2.05939 2.05828 2.06593 2.06385 2.06806 2.57070 2.86618 2.06308 2.06601 2.90552 2.06802 2.06794 2.71054 2.03677 2.83933 2.07619 2.07015 2.58055 2.03362 2.03788 2.56765 2.03796 2.03531 2.03880 2.51459 2.05858 2.04879 2.05269 2.04539 1.86924 2.05943 2.19516 2.01382 2.25810 2.15829 1.85810 1.84292 1.97114 1.91154 1.87716 1.95767 1.88361 1.85717 1.95798 1.92269 1.87175 1.93327 1.93141 1.84232 1.96727 1.89825 1.88589 1.91675 1.90192 1.89218 2.17617 1.92645 2.18056 2.15847 2.09028 2.03440 1.94628 1.93143 1.94272 1.87934 1.87999 1.88131 2.03767 1.91665 2.32821 1.86662 1.88566 1.89883 1.95409 1.96442 1.89197 1.94996 1.91623 1.89384 1.91562 1.91611 1.87025 1.85896 2.18647 2.23762 1.95711 1.89603 1.92475 1.90355 1.91857 1.86107 1.83540 2.12254 2.32435 1.95205 2.11479 2.21633 1.85488 2.22351 2.20475 1.92503 2.02506 2.33296 1.93581 2.11827 2.22902 2.18586 2.01648 2.08076 2.12351 2.12115 2.03852 0.12264 -3.01598 2.94972 0.84323 -1.20730 -3.11137 -0.00361 0.00460 -3.12202 -1.12993 1.06542 3.07684 1.81868 -2.26915 -0.25773 -1.97294 2.18033 0.12974 1.34174 -0.78817 -2.83877 -2.76691 0.38427 0.18613 -2.94588 -2.33146 0.80094 0.64903 -2.50175 3.02125 -0.08055 0.01933 -3.08247 -3.04271 0.10432 -0.03077 3.11627 0.02831 -3.11912 -0.01534 3.11307 -1.02715 1.13520 3.13187 3.08572 -1.03512 0.96155 1.04552 -3.07531 -1.07864 0.95648 -2.18213 -3.12366 0.02092 -1.06769 2.07689 1.09357 -3.09808 -1.00642 -1.06286 1.02867 3.12033 -3.09993 -1.00840 1.08326 1.67226 -1.42553 -2.49148 0.69391 -0.42120 2.76420 0.00132 -3.12427 3.10134 -0.02426 -3.05610 1.09757 -0.94122 -0.99378 -3.12329 1.12111 1.14274 -0.98677 -3.02556 3.08916 0.98399 -1.04978 -1.06416 3.11385 1.08008 0.98725 -1.11792 3.13149 0.00147 3.13382 3.12644 -0.02439 2.10415 -1.02331 -2.07823 1.07751 -0.04359 3.11214 -0.00303 -3.13039 3.09208 -0.03528 -0.00376 3.11923 -3.13625 -0.01326 -3.13422 0.00930 -0.00725 3.13628 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00039 0.00041 0.00042 0.00005 0.00002 -0.00002 0.00003 0.00012 0.00012 0.00009 -0.00017 -0.00018 -0.00021 -0.00031 -0.00033 -0.00033 -0.00004 -0.00007 -0.00007 0.00038 0.00041 0.00009 0.00012 -0.00035 -0.00039 -0.00008 -0.00012 0.00021 0.00028 -0.00002 0.00005 -0.00020 -0.00020 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00020 -0.00021 -0.00019 -0.00020 -0.00017 -0.00018 -0.00019 -0.00021 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 -0.00022 -0.00022 -0.00018 -0.00013 -0.00015 -0.00010 -0.00017 -0.00012 -0.00000 0.00004 -0.00005 -0.00000 -0.00027 -0.00025 -0.00024 -0.00030 -0.00028 -0.00027 -0.00034 -0.00031 -0.00030 -0.00006 -0.00007 -0.00007 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00001 0.00004 -0.00006 -0.00001 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 0.00003 0.00004 -0.00006 -0.00005 0.00002 -0.00004 -0.00003 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00039 0.00041 0.00042 0.00005 0.00002 -0.00002 0.00003 0.00012 0.00012 0.00009 -0.00017 -0.00018 -0.00021 -0.00031 -0.00033 -0.00033 -0.00004 -0.00007 -0.00007 0.00038 0.00041 0.00009 0.00012 -0.00035 -0.00039 -0.00008 -0.00012 0.00021 0.00028 -0.00002 0.00005 -0.00020 -0.00020 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00020 -0.00021 -0.00019 -0.00020 -0.00017 -0.00018 -0.00019 -0.00021 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 -0.00022 -0.00022 -0.00018 -0.00013 -0.00015 -0.00010 -0.00017 -0.00012 -0.00000 0.00004 -0.00005 -0.00000 -0.00027 -0.00025 -0.00024 -0.00030 -0.00028 -0.00027 -0.00034 -0.00031 -0.00030 -0.00006 -0.00007 -0.00007 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00001 0.00004 -0.00006 -0.00001 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 0.00003 0.00004 -0.00006 -0.00005 0.00002 -0.00004 -0.00003 -0.00009 0.00000 0.00000 -0.00000 -0.00000 2.53416 2.74255 2.59392 2.57874 2.27674 2.29800 2.77947 2.79946 2.57907 2.70177 2.63482 2.60636 2.46822 2.61364 2.89959 2.90132 2.05925 2.89073 2.06547 2.06572 2.81729 2.05939 2.05829 2.06593 2.06385 2.06806 2.57071 2.86616 2.06309 2.06602 2.90552 2.06802 2.06794 2.71053 2.03677 2.83933 2.07620 2.07015 2.58055 2.03362 2.03787 2.56767 2.03796 2.03531 2.03880 2.51459 2.05858 2.04879 2.05270 2.04538 1.86926 2.05942 2.19514 2.01381 2.25813 2.15828 1.85811 1.84292 1.97115 1.91152 1.87716 1.95767 1.88363 1.85716 1.95799 1.92269 1.87175 1.93327 1.93140 1.84232 1.96724 1.89828 1.88590 1.91677 1.90191 1.89217 2.17616 1.92647 2.18055 2.15847 2.09028 2.03439 1.94629 1.93142 1.94271 1.87933 1.88000 1.88132 2.03764 1.91663 2.32825 1.86662 1.88564 1.89888 1.95408 1.96442 1.89194 1.94995 1.91621 1.89387 1.91562 1.91613 1.87024 1.85897 2.18649 2.23760 1.95711 1.89605 1.92473 1.90355 1.91857 1.86106 1.83540 2.12256 2.32432 1.95204 2.11479 2.21634 1.85488 2.22350 2.20477 1.92503 2.02510 2.33292 1.93581 2.11829 2.22900 2.18586 2.01650 2.08075 2.12351 2.12116 2.03852 0.12262 -3.01601 2.95011 0.84364 -1.20688 -3.11132 -0.00359 0.00458 -3.12198 -1.12981 1.06554 3.07693 1.81851 -2.26933 -0.25794 -1.97324 2.18000 0.12940 1.34170 -0.78824 -2.83883 -2.76654 0.38468 0.18622 -2.94575 -2.33181 0.80056 0.64895 -2.50187 3.02146 -0.08027 0.01930 -3.08242 -3.04292 0.10412 -0.03076 3.11628 0.02831 -3.11912 -0.01536 3.11304 -1.02720 1.13516 3.13183 3.08568 -1.03515 0.96152 1.04549 -3.07534 -1.07866 0.95628 -2.18234 -3.12386 0.02071 -1.06786 2.07671 1.09338 -3.09829 -1.00663 -1.06306 1.02845 3.12011 -3.10013 -1.00862 1.08304 1.67208 -1.42566 -2.49163 0.69381 -0.42136 2.76408 0.00132 -3.12422 3.10129 -0.02426 -3.05637 1.09732 -0.94146 -0.99408 -3.12357 1.12084 1.14241 -0.98709 -3.02586 3.08910 0.98391 -1.04985 -1.06425 3.11375 1.07998 0.98714 -1.11804 3.13138 0.00146 3.13386 3.12638 -0.02440 2.10405 -1.02339 -2.07830 1.07744 -0.04366 3.11208 -0.00300 -3.13036 3.09203 -0.03532 -0.00374 3.11918 -3.13627 -0.01335 -3.13422 0.00931 -0.00725 3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001573 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.486119e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.341 1.4513 1.3726 1.3646 1.2048 1.216 1.4708 1.4814 1.3648 1.4297 1.3943 1.3792 1.3061 1.3831 1.5344 1.5353 1.0897 1.5297 1.093 1.0931 1.4909 1.0898 1.0892 1.0932 1.0921 1.0944 1.3604 1.5167 1.0917 1.0933 1.5375 1.0943 1.0943 1.4344 1.0778 1.5025 1.0987 1.0955 1.3656 1.0761 1.0784 1.3587 1.0784 1.077 1.0789 1.3307 1.0894 1.0842 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.1921 107.0995 117.9969 125.7735 115.3833 129.3795 123.6609 106.4612 105.5918 112.9379 109.5232 107.5535 112.1661 107.9228 106.4083 112.1842 110.1619 107.2437 110.768 110.6617 105.557 112.7162 108.7615 108.0535 109.8215 108.972 108.4141 124.6852 110.3777 124.9369 123.6714 119.7641 116.5623 111.5136 110.6628 111.3094 107.6785 107.7155 107.7914 116.7498 109.8159 133.3964 106.9494 108.0404 108.7947 111.9612 112.5531 108.4017 111.7243 109.7919 108.5091 109.7569 109.7851 107.1576 106.5108 125.2757 128.2063 112.1339 108.6346 110.2801 109.0654 109.9259 106.6312 105.1608 121.6126 133.1754 111.8441 121.1688 126.9863 106.2769 127.3977 126.323 110.2963 116.0276 133.6686 110.9135 121.368 127.7135 125.2408 115.5358 119.2185 121.668 121.533 116.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.0266 -172.8027 169.0064 48.3135 -69.1731 -178.2684 -0.2066 0.2636 -178.8783 -64.7403 61.0439 176.2901 104.2029 -130.013 -14.7667 -113.041 124.9239 7.4334 76.8763 -45.1588 -162.6493 -158.5324 22.0168 10.6645 -168.7863 -133.5828 45.8907 37.1868 -143.3397 173.1049 -4.6149 1.1073 -176.6125 -174.3347 5.9772 -1.763 178.5489 1.6218 -178.7123 -0.8788 178.3659 -58.8511 65.0424 179.4431 176.7985 -59.308 55.0927 59.9042 -176.2023 -61.8016 54.802 -125.0268 -178.9728 1.1983 -61.1739 118.9973 62.6572 -177.507 -57.6637 -60.8975 58.9383 178.7816 -177.6129 -57.7771 62.0662 95.8133 -81.6768 -142.7515 39.7584 -24.1329 158.377 0.0757 -179.0075 177.6935 -1.3897 -175.1017 62.886 -53.9279 -56.9391 -178.9514 64.2346 65.4744 -56.5379 -173.3519 176.9956 56.3782 -60.1482 -60.972 178.4106 61.8842 56.565 -64.0523 179.4212 0.0841 179.5549 179.1316 -1.3976 120.5588 -58.6311 -119.0736 61.7365 -2.4974 178.3127 -0.1735 -179.3582 177.1634 -2.0213 -0.2155 178.7185 -179.6937 -0.7597 -179.5778 0.5331 -0.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5060836389 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 -0.0574827641 0.000000 3.134292 0.000000 2.255821 3.730440 0.000000 4.645054 4.493178 5.705931 0.000000 2.777067 3.300836 3.442360 2.276327 0.000000 3.805083 5.198248 5.129767 2.291091 2.377354 0.000000 5.535249 7.346292 6.904503 4.104476 4.562989 2.224573 0.000000 2.364190 3.924418 2.434596 3.619270 1.470825 2.903780 4.766670 0.000000 3.719443 4.833991 2.837573 4.393491 2.505368 3.964565 5.620633 1.534408 0.000000 3.404081 2.439047 3.687780 2.702543 1.481422 3.708048 5.920930 2.530535 3.125920 0.000000 1.341035 3.350152 1.204787 4.674144 2.455566 3.970668 5.788166 1.535308 2.547395 3.025050 0.000000 3.631677 4.176682 4.710298 1.216048 1.364772 1.429729 3.580553 2.524449 3.494052 2.406366 3.621938 0.000000 4.905516 5.871663 4.354755 4.168297 3.011096 3.852745 5.199215 2.543018 1.529707 3.727115 3.910576 3.481721 0.000000 3.412737 1.372642 4.190256 3.207642 2.474474 4.302454 6.486333 3.539074 4.439666 1.490854 3.531930 3.102037 5.169423 0.000000 1.451318 3.260528 2.710107 5.865349 4.093031 5.160027 6.793752 3.724271 4.927492 4.392670 2.384008 4.958719 6.237736 4.023239 0.000000 2.385412 3.639723 4.178007 6.022956 4.726131 5.354533 6.814160 4.704140 6.085085 5.032778 3.634137 5.265962 7.240655 4.314310 1.516715 0.000000 4.294143 2.236231 5.446665 3.252440 3.382107 4.631405 6.655106 4.628944 5.631979 2.619156 4.690865 3.513341 6.181686 1.360355 4.789317 4.657703 0.000000 3.770077 4.426928 5.161331 7.422252 6.148282 6.881830 8.295534 6.108071 7.400696 6.255531 4.883631 6.739891 8.644756 5.360661 2.527999 1.537536 5.596643 0.000000 3.313314 5.401868 4.944114 3.515593 3.061655 1.394298 2.264077 3.143204 4.417526 4.435910 3.781430 2.552982 4.625580 4.804879 4.532405 4.607303 5.155665 6.115908 0.000000 5.140291 6.512181 6.376025 2.886079 3.594632 1.379215 1.306118 4.060881 4.847472 4.854942 5.253210 2.476352 4.335470 5.516536 6.488075 6.613901 5.705300 8.130884 2.221745 0.000000 4.577087 2.234893 5.810656 4.609647 4.470648 5.692778 7.640742 5.508072 6.597139 3.720023 5.190183 4.734796 7.350837 2.239869 4.630902 4.239014 1.434358 4.821854 5.944486 6.830530 0.000000 3.936707 1.364631 4.882788 5.163398 4.386031 5.944051 7.981793 5.118575 6.149865 3.594784 4.476979 5.008230 7.141539 2.201794 3.727427 3.591029 2.235186 4.042987 6.044152 7.217133 1.358744 0.000000 4.571663 6.755429 6.126105 4.382501 4.301693 2.191974 1.383079 4.303141 5.391380 5.705221 5.013972 3.594223 5.348047 6.114855 5.710732 5.678470 6.358663 7.125324 1.365567 2.142415 7.154210 7.341775 0.000000 4.903912 5.292971 6.548320 7.933789 7.030644 7.464377 8.699414 7.192528 8.579317 7.141223 6.127947 7.393803 9.712559 6.079415 3.865409 2.522374 5.986813 1.502510 6.675527 8.611074 5.051819 4.595441 7.552617 0.000000 5.952902 6.614323 7.585631 9.067908 8.194132 8.417842 9.422545 8.271077 9.668934 8.406505 7.192589 8.497866 10.797902 7.383968 4.892461 3.592189 7.263783 2.517039 7.496066 9.486096 6.330049 5.919857 8.215790 1.330662 0.000000 2.596600 4.749968 3.079876 3.810189 2.077873 2.410482 3.924755 1.089703 2.137979 3.424511 2.118919 2.612780 2.756445 4.324207 4.002938 4.835651 5.247264 6.303915 2.389393 3.439490 6.120151 5.824858 3.388515 7.308775 8.279234 0.000000 4.028091 4.470933 2.785853 4.689981 2.808329 4.717188 6.548414 2.169140 1.093001 2.873045 2.790552 3.961515 2.172641 4.177449 5.060161 6.279200 5.452982 7.480077 5.244506 5.671325 6.365997 5.831269 6.321465 8.701181 9.855121 3.049151 0.000000 3.947154 5.495851 2.705643 5.384208 3.415531 4.624060 6.041396 2.131614 1.093133 4.095145 2.712030 4.392701 2.171404 5.300097 5.025053 6.302366 6.529047 7.551206 4.821238 5.460671 7.380288 6.801483 5.689682 8.813246 9.824108 2.440223 1.740825 0.000000 4.449600 3.270422 4.653503 2.436687 2.102553 3.985471 6.105928 3.263144 3.554612 1.089780 4.024533 2.575363 3.749673 2.124173 5.474856 6.044017 2.877867 7.262480 4.972175 4.911131 4.159255 4.282411 6.130205 8.064437 9.336979 4.074710 3.253746 4.615450 0.000000 3.467030 2.514810 3.077317 3.720553 2.093097 4.466668 6.644638 2.527643 2.752933 1.089193 2.759483 3.287787 3.633326 2.113012 4.321267 5.231065 3.414241 6.349605 5.068003 5.631459 4.282800 3.835744 6.351801 7.402855 8.667919 3.585581 2.182693 3.610411 1.767443 0.000000 5.121633 5.607929 4.841009 3.388810 2.727844 3.615826 5.110210 2.832975 2.182142 3.254672 4.268955 2.974829 1.093241 4.704131 6.473507 7.336372 5.581878 8.753859 4.653427 4.046915 6.856435 6.815735 5.416673 9.722569 10.860177 3.165378 2.538063 3.086224 3.006186 3.374249 0.000000 5.820961 6.659946 4.936651 5.115802 4.022432 4.918990 6.120461 3.490903 2.170672 4.534486 4.710362 4.530959 1.092141 6.011232 7.085442 8.182436 7.066034 9.540785 5.682920 5.290551 8.232546 7.969894 6.334282 10.668140 11.758478 3.741536 2.512611 2.503889 4.455175 4.273951 1.764400 0.000000 5.043494 6.455764 4.789076 4.294622 3.343365 3.470476 4.411642 2.791498 2.180452 4.375789 4.207193 3.518194 1.094370 5.726322 6.433198 7.341399 6.637852 8.801472 4.142195 3.721258 7.806819 7.662000 4.631498 9.808720 10.815549 2.557929 3.086495 2.541483 4.453883 4.441269 1.766617 1.766582 0.000000 2.068715 2.680167 2.575134 6.074464 4.249255 5.734868 7.559284 3.974881 4.989256 4.185325 2.573745 5.274386 6.374934 3.718938 1.091734 2.175043 4.581978 2.776326 5.319511 7.103032 4.313928 3.188141 6.576483 4.165040 5.286533 4.507339 4.882067 5.140894 5.257804 3.939777 6.558079 7.144123 6.745312 0.000000 2.079424 4.265412 2.776115 6.710080 4.815131 5.739306 7.173616 4.145799 5.205676 5.244517 2.730385 5.706402 6.566904 5.041080 1.093286 2.183499 5.867600 2.852722 4.958792 7.006549 5.715875 4.766026 6.007395 4.251068 5.061953 4.286134 5.407246 5.070249 6.329282 5.054217 6.963973 7.345042 6.690574 1.772210 0.000000 2.649972 4.512916 4.638605 6.123987 4.959414 5.100461 6.248301 4.861727 6.305392 5.542184 3.960904 5.304376 7.351780 4.967438 2.149898 1.094348 5.240733 2.167753 4.129049 6.245387 4.967499 4.516410 5.017751 2.779428 3.559637 4.744756 6.674539 6.464885 6.519335 5.835043 7.494006 8.330570 7.288678 3.072436 2.500710 0.000000 2.557141 3.022316 4.473725 5.296726 4.296791 4.962489 6.559496 4.613356 6.034212 4.459783 3.778530 4.708370 7.073665 3.541778 2.133475 1.094304 3.673461 2.168080 4.428370 6.220948 3.230380 2.801160 5.564740 2.745729 3.963777 4.834212 6.175255 6.435966 5.390051 4.825662 7.006768 8.052334 7.225059 2.520383 3.064586 1.761153 0.000000 4.984507 3.272218 6.207966 2.753916 3.613973 4.464728 6.344307 5.012814 5.967271 3.014045 5.353037 3.360096 6.260664 2.169274 5.645830 5.446262 1.077813 6.461434 5.177210 5.335972 2.265261 3.284334 6.249330 6.729821 7.954978 5.524129 5.871882 6.936954 2.942236 3.967250 5.526002 7.150235 6.647698 5.549764 6.707419 5.883570 4.434998 0.000000 4.026609 3.984897 5.076530 7.564235 6.230603 7.303385 8.918162 6.245803 7.425988 6.085840 4.960804 6.952740 8.728147 5.105448 2.728945 2.156534 5.387943 1.098674 6.703168 8.611739 4.482211 3.512683 7.822290 2.131445 3.204512 6.619813 7.343585 7.616102 7.074751 6.072312 8.798042 9.569506 9.017357 2.523070 3.161439 3.064172 2.511803 6.347243 0.000000 4.122360 5.229363 5.268835 8.184139 6.734490 7.420194 8.710140 6.468640 7.688846 6.946610 5.142543 7.392959 8.993117 6.201169 2.782706 2.175247 6.568619 1.095477 6.530712 8.649713 5.863299 4.999693 7.461399 2.139979 2.644678 6.590423 7.809414 7.684752 7.995166 6.935047 9.225388 9.844940 9.105265 3.114669 2.668031 2.519976 3.076626 7.441142 1.759576 0.000000 2.382483 4.746867 4.246677 3.907091 2.971380 2.162214 3.323792 2.905595 4.347750 4.218199 3.102435 2.872829 4.902146 4.396570 3.495680 3.569273 4.833754 5.077878 1.076146 3.244734 5.422361 5.347906 2.243635 5.723366 6.566680 2.315912 5.072036 4.675712 4.953377 4.744019 5.007739 5.955493 4.580239 4.341142 3.923767 3.111267 3.500670 5.067835 5.675550 5.466898 0.000000 5.914907 6.907493 6.976888 2.769366 3.941524 2.145871 2.136277 4.571034 5.126697 5.017395 5.897903 2.745048 4.346944 5.774512 7.290646 7.456065 5.903269 8.968262 3.247548 1.078399 7.147819 7.633994 3.197587 9.442672 10.370547 4.108925 5.863942 5.840702 4.835412 5.821628 3.860785 5.199350 3.807358 7.805055 7.866986 7.174411 6.974039 5.387230 9.372481 9.542911 4.220633 0.000000 5.461956 3.274545 6.824008 5.302954 5.437790 6.413138 8.217569 6.510546 7.642627 4.745398 6.187707 5.543493 8.348954 3.286377 5.402090 4.762240 2.258183 5.139939 6.619741 7.464922 1.078443 2.178340 7.742199 5.063080 6.253934 7.053848 7.436251 8.428197 5.096237 5.349166 7.814439 9.247578 8.762592 5.133765 6.467656 5.428607 3.731436 2.756061 4.821963 6.224474 6.122046 7.768240 0.000000 4.311205 2.076560 5.107920 6.199993 5.242216 6.811775 8.804960 5.777729 6.783769 4.490772 4.892021 5.958519 7.904820 3.196599 3.731251 3.552725 3.304508 3.593977 6.762794 8.118340 2.242128 1.077038 8.053019 4.169430 5.456095 6.476972 6.425158 7.317456 5.240061 4.554880 7.673252 8.698706 8.433810 3.051703 4.658485 4.581662 2.978729 4.338784 2.839276 4.500449 5.958337 8.599549 2.742719 0.000000 5.041905 7.467899 6.641789 5.427869 5.230404 3.248010 2.151828 5.078965 6.176341 6.630913 5.591064 4.623445 6.220560 6.955544 6.013589 5.880113 7.183682 7.227423 2.198007 3.165217 7.846768 7.980653 1.078887 7.579018 8.080480 4.108557 7.132781 6.333162 7.130056 7.226283 6.391814 7.170144 5.451401 6.975204 6.167407 5.063185 5.910193 7.128738 8.033928 7.448904 2.762878 4.183818 8.381322 8.602619 0.000000 5.083346 4.983688 6.833467 7.483796 6.845543 7.271963 8.571638 7.229302 8.640044 6.846508 6.309735 7.097582 9.684571 5.652051 4.234971 2.836691 5.342289 2.203490 6.631610 8.390833 4.318809 4.094777 7.536183 1.089354 2.091062 7.399210 8.724411 9.003863 7.681087 7.220086 9.572043 10.665194 9.814829 4.445052 4.841432 3.173965 2.617006 6.020100 2.551723 3.090592 5.761697 9.145741 4.168519 3.770328 7.662429 0.000000 6.825726 7.320857 8.562647 9.558917 8.901585 8.979219 9.875527 9.092294 10.529160 9.101461 8.100644 9.083537 11.592356 8.005868 5.855612 4.470433 7.719357 3.503894 8.079284 9.972574 6.735477 6.501544 8.716171 2.112080 1.084172 9.073507 10.728987 10.738673 9.975425 9.446509 11.592228 12.581903 11.584473 6.247470 6.091302 4.371226 4.671015 8.324355 4.114791 3.726079 7.221930 10.833953 6.494790 6.072286 8.551135 2.431779 0.000000 6.154639 7.156567 7.625240 9.666883 8.605876 8.827226 9.753691 8.501171 9.847116 8.898638 7.336501 8.988543 11.031640 7.989758 5.012920 3.908822 8.017454 2.782106 7.805536 9.896681 7.147442 6.602400 8.476440 2.112453 1.086239 8.459227 10.064384 9.882373 9.881781 9.070163 11.197764 11.957374 11.016686 5.456886 4.944607 3.785475 4.523322 8.748330 3.515367 2.454434 6.842533 10.831821 7.172416 6.092209 8.250055 3.070664 1.848587 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806214 0.1540230 0.1413360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26012567128 -1165.26012567 1 1.160507963593e+03 -7.364990115226e+03 2.714773425087e+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. 14886 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= 780000000 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 76.24% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.09D+02 4.22D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.56D+01 1.19D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.11D-01 6.12D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.89D-03 3.47D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.26D-06 1.54D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.13D-09 6.31D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.29D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.12D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.410 3.797 228.960 1.735 -4.699 217.023 355.658 2.773 342.472 23.111 -10.764 349.986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61732.900S Fri Jan 14 17:05:55 2022 1.17145662e+00 -7.75862847e-01 5.92286262e-01 2.72410282e+02 3.79673065e+00 2.28960041e+02 1.73485924e+00 -4.69887237e+00 2.17022577e+02 -3.3149 -1.8611 -0.0003 0.0004 0.0006 3.8182 18.5239 24.0137 31.4276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4728 24.0046 31.4168 42.2942 44.6973 52.4565 60.4015 66.8900 76.1052 86.1226 93.8008 103.9717 114.0718 128.3416 148.9816 167.3671 182.2681 207.7872 211.2704 233.1396 247.5447 257.0915 262.4920 304.6972 327.0486 363.3172 390.8503 410.0203 422.6423 444.7846 483.5767 534.3624 552.9273 603.5204 614.4274 639.4867 655.0956 659.5610 668.3624 728.4996 738.5518 752.2979 770.4040 772.5641 782.5937 796.7236 834.4030 837.1442 843.5406 874.7022 883.1097 889.9204 896.2791 906.8915 916.4629 922.3782 927.6458 941.3132 950.1507 956.4754 968.5767 1006.8774 1025.3224 1025.5978 1034.2639 1040.4196 1048.7862 1052.4602 1094.6142 1098.3093 1102.4386 1105.8010 1128.2699 1142.1479 1164.3267 1166.2799 1179.6937 1207.4414 1226.2857 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF657/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF657 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 2324.5060836389 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 -0.0574827641 0.000000 3.134292 0.000000 2.255821 3.730440 0.000000 4.645054 4.493178 5.705931 0.000000 2.777067 3.300836 3.442360 2.276327 0.000000 3.805083 5.198248 5.129767 2.291091 2.377354 0.000000 5.535249 7.346292 6.904503 4.104476 4.562989 2.224573 0.000000 2.364190 3.924418 2.434596 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4.177449 5.060161 6.279200 5.452982 7.480077 5.244506 5.671325 6.365997 5.831269 6.321465 8.701181 9.855121 3.049151 0.000000 3.947154 5.495851 2.705643 5.384208 3.415531 4.624060 6.041396 2.131614 1.093133 4.095145 2.712030 4.392701 2.171404 5.300097 5.025053 6.302366 6.529047 7.551206 4.821238 5.460671 7.380288 6.801483 5.689682 8.813246 9.824108 2.440223 1.740825 0.000000 4.449600 3.270422 4.653503 2.436687 2.102553 3.985471 6.105928 3.263144 3.554612 1.089780 4.024533 2.575363 3.749673 2.124173 5.474856 6.044017 2.877867 7.262480 4.972175 4.911131 4.159255 4.282411 6.130205 8.064437 9.336979 4.074710 3.253746 4.615450 0.000000 3.467030 2.514810 3.077317 3.720553 2.093097 4.466668 6.644638 2.527643 2.752933 1.089193 2.759483 3.287787 3.633326 2.113012 4.321267 5.231065 3.414241 6.349605 5.068003 5.631459 4.282800 3.835744 6.351801 7.402855 8.667919 3.585581 2.182693 3.610411 1.767443 0.000000 5.121633 5.607929 4.841009 3.388810 2.727844 3.615826 5.110210 2.832975 2.182142 3.254672 4.268955 2.974829 1.093241 4.704131 6.473507 7.336372 5.581878 8.753859 4.653427 4.046915 6.856435 6.815735 5.416673 9.722569 10.860177 3.165378 2.538063 3.086224 3.006186 3.374249 0.000000 5.820961 6.659946 4.936651 5.115802 4.022432 4.918990 6.120461 3.490903 2.170672 4.534486 4.710362 4.530959 1.092141 6.011232 7.085442 8.182436 7.066034 9.540785 5.682920 5.290551 8.232546 7.969894 6.334282 10.668140 11.758478 3.741536 2.512611 2.503889 4.455175 4.273951 1.764400 0.000000 5.043494 6.455764 4.789076 4.294622 3.343365 3.470476 4.411642 2.791498 2.180452 4.375789 4.207193 3.518194 1.094370 5.726322 6.433198 7.341399 6.637852 8.801472 4.142195 3.721258 7.806819 7.662000 4.631498 9.808720 10.815549 2.557929 3.086495 2.541483 4.453883 4.441269 1.766617 1.766582 0.000000 2.068715 2.680167 2.575134 6.074464 4.249255 5.734868 7.559284 3.974881 4.989256 4.185325 2.573745 5.274386 6.374934 3.718938 1.091734 2.175043 4.581978 2.776326 5.319511 7.103032 4.313928 3.188141 6.576483 4.165040 5.286533 4.507339 4.882067 5.140894 5.257804 3.939777 6.558079 7.144123 6.745312 0.000000 2.079424 4.265412 2.776115 6.710080 4.815131 5.739306 7.173616 4.145799 5.205676 5.244517 2.730385 5.706402 6.566904 5.041080 1.093286 2.183499 5.867600 2.852722 4.958792 7.006549 5.715875 4.766026 6.007395 4.251068 5.061953 4.286134 5.407246 5.070249 6.329282 5.054217 6.963973 7.345042 6.690574 1.772210 0.000000 2.649972 4.512916 4.638605 6.123987 4.959414 5.100461 6.248301 4.861727 6.305392 5.542184 3.960904 5.304376 7.351780 4.967438 2.149898 1.094348 5.240733 2.167753 4.129049 6.245387 4.967499 4.516410 5.017751 2.779428 3.559637 4.744756 6.674539 6.464885 6.519335 5.835043 7.494006 8.330570 7.288678 3.072436 2.500710 0.000000 2.557141 3.022316 4.473725 5.296726 4.296791 4.962489 6.559496 4.613356 6.034212 4.459783 3.778530 4.708370 7.073665 3.541778 2.133475 1.094304 3.673461 2.168080 4.428370 6.220948 3.230380 2.801160 5.564740 2.745729 3.963777 4.834212 6.175255 6.435966 5.390051 4.825662 7.006768 8.052334 7.225059 2.520383 3.064586 1.761153 0.000000 4.984507 3.272218 6.207966 2.753916 3.613973 4.464728 6.344307 5.012814 5.967271 3.014045 5.353037 3.360096 6.260664 2.169274 5.645830 5.446262 1.077813 6.461434 5.177210 5.335972 2.265261 3.284334 6.249330 6.729821 7.954978 5.524129 5.871882 6.936954 2.942236 3.967250 5.526002 7.150235 6.647698 5.549764 6.707419 5.883570 4.434998 0.000000 4.026609 3.984897 5.076530 7.564235 6.230603 7.303385 8.918162 6.245803 7.425988 6.085840 4.960804 6.952740 8.728147 5.105448 2.728945 2.156534 5.387943 1.098674 6.703168 8.611739 4.482211 3.512683 7.822290 2.131445 3.204512 6.619813 7.343585 7.616102 7.074751 6.072312 8.798042 9.569506 9.017357 2.523070 3.161439 3.064172 2.511803 6.347243 0.000000 4.122360 5.229363 5.268835 8.184139 6.734490 7.420194 8.710140 6.468640 7.688846 6.946610 5.142543 7.392959 8.993117 6.201169 2.782706 2.175247 6.568619 1.095477 6.530712 8.649713 5.863299 4.999693 7.461399 2.139979 2.644678 6.590423 7.809414 7.684752 7.995166 6.935047 9.225388 9.844940 9.105265 3.114669 2.668031 2.519976 3.076626 7.441142 1.759576 0.000000 2.382483 4.746867 4.246677 3.907091 2.971380 2.162214 3.323792 2.905595 4.347750 4.218199 3.102435 2.872829 4.902146 4.396570 3.495680 3.569273 4.833754 5.077878 1.076146 3.244734 5.422361 5.347906 2.243635 5.723366 6.566680 2.315912 5.072036 4.675712 4.953377 4.744019 5.007739 5.955493 4.580239 4.341142 3.923767 3.111267 3.500670 5.067835 5.675550 5.466898 0.000000 5.914907 6.907493 6.976888 2.769366 3.941524 2.145871 2.136277 4.571034 5.126697 5.017395 5.897903 2.745048 4.346944 5.774512 7.290646 7.456065 5.903269 8.968262 3.247548 1.078399 7.147819 7.633994 3.197587 9.442672 10.370547 4.108925 5.863942 5.840702 4.835412 5.821628 3.860785 5.199350 3.807358 7.805055 7.866986 7.174411 6.974039 5.387230 9.372481 9.542911 4.220633 0.000000 5.461956 3.274545 6.824008 5.302954 5.437790 6.413138 8.217569 6.510546 7.642627 4.745398 6.187707 5.543493 8.348954 3.286377 5.402090 4.762240 2.258183 5.139939 6.619741 7.464922 1.078443 2.178340 7.742199 5.063080 6.253934 7.053848 7.436251 8.428197 5.096237 5.349166 7.814439 9.247578 8.762592 5.133765 6.467656 5.428607 3.731436 2.756061 4.821963 6.224474 6.122046 7.768240 0.000000 4.311205 2.076560 5.107920 6.199993 5.242216 6.811775 8.804960 5.777729 6.783769 4.490772 4.892021 5.958519 7.904820 3.196599 3.731251 3.552725 3.304508 3.593977 6.762794 8.118340 2.242128 1.077038 8.053019 4.169430 5.456095 6.476972 6.425158 7.317456 5.240061 4.554880 7.673252 8.698706 8.433810 3.051703 4.658485 4.581662 2.978729 4.338784 2.839276 4.500449 5.958337 8.599549 2.742719 0.000000 5.041905 7.467899 6.641789 5.427869 5.230404 3.248010 2.151828 5.078965 6.176341 6.630913 5.591064 4.623445 6.220560 6.955544 6.013589 5.880113 7.183682 7.227423 2.198007 3.165217 7.846768 7.980653 1.078887 7.579018 8.080480 4.108557 7.132781 6.333162 7.130056 7.226283 6.391814 7.170144 5.451401 6.975204 6.167407 5.063185 5.910193 7.128738 8.033928 7.448904 2.762878 4.183818 8.381322 8.602619 0.000000 5.083346 4.983688 6.833467 7.483796 6.845543 7.271963 8.571638 7.229302 8.640044 6.846508 6.309735 7.097582 9.684571 5.652051 4.234971 2.836691 5.342289 2.203490 6.631610 8.390833 4.318809 4.094777 7.536183 1.089354 2.091062 7.399210 8.724411 9.003863 7.681087 7.220086 9.572043 10.665194 9.814829 4.445052 4.841432 3.173965 2.617006 6.020100 2.551723 3.090592 5.761697 9.145741 4.168519 3.770328 7.662429 0.000000 6.825726 7.320857 8.562647 9.558917 8.901585 8.979219 9.875527 9.092294 10.529160 9.101461 8.100644 9.083537 11.592356 8.005868 5.855612 4.470433 7.719357 3.503894 8.079284 9.972574 6.735477 6.501544 8.716171 2.112080 1.084172 9.073507 10.728987 10.738673 9.975425 9.446509 11.592228 12.581903 11.584473 6.247470 6.091302 4.371226 4.671015 8.324355 4.114791 3.726079 7.221930 10.833953 6.494790 6.072286 8.551135 2.431779 0.000000 6.154639 7.156567 7.625240 9.666883 8.605876 8.827226 9.753691 8.501171 9.847116 8.898638 7.336501 8.988543 11.031640 7.989758 5.012920 3.908822 8.017454 2.782106 7.805536 9.896681 7.147442 6.602400 8.476440 2.112453 1.086239 8.459227 10.064384 9.882373 9.881781 9.070163 11.197764 11.957374 11.016686 5.456886 4.944607 3.785475 4.523322 8.748330 3.515367 2.454434 6.842533 10.831821 7.172416 6.092209 8.250055 3.070664 1.848587 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806214 0.1540230 0.1413360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26012567140 -1165.26012567 1 1.160507962083e+03 -7.364990113460e+03 2.714773424831e+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. PT360S Fri Jan 14 17:06:41 2022 GINC-ESTREMERA PAULAPLA 14-Jan-2022 0 Wavefunction pefurazoate CONF657 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2601257 RMSD=7.157e-09 Dipole=-0.8507747,-1.0894411,0.6437178 Quadrupole=-4.999922,7.4052603,-2.4053383,-8.6900056,7.5212477,7.7302438 PG=C01 [X(C18H23N3O4)] 0 0.2993902505 -0.7802744399 1.2608482164 0 -2.4472210711 -1.0534091712 -0.2241804173 0 -0.9102688299 -0.091730733 3.0360550689 0 -0.2771146525 2.4371120948 -2.0395446889 0 -0.4984039047 1.5951259994 0.0637281305 0 1.6436422753 2.0944739301 -0.8385484208 0 3.7161068934 2.8294762928 -1.1752812097 0 -0.0431249423 1.5503425206 1.4615988811 0 -0.6729285182 2.6466033423 2.3310622584 0 -1.9299528829 1.3301153936 -0.2102221753 0 -0.2838566885 0.1465780521 2.034891507 0 0.2228885373 2.0642930462 -0.9956220798 0 -0.3670194146 4.0494024328 1.803258027 0 -2.146719864 0.0626360771 -0.9646456443 0 0.0311274215 -2.1714458719 1.5754938843 0 0.5623260492 -2.996700327 0.4191175127 0 -2.0707104359 -0.2651537712 -2.2827287725 0 0.2265272256 -4.4881627057 0.5828096068 0 2.4989882802 1.1152052039 -0.335077085 0 2.448444847 3.0903918384 -1.3510658249 0 -2.3420319764 -1.6709416242 -2.3694854191 0 -2.5650772496 -2.094929627 -1.0980016952 0 3.7587787139 1.5947864114 -0.5534884593 0 0.6852023491 -5.3040266781 -0.5925715354 0 1.5457668785 -6.3173207305 -0.5348993766 0 1.03602798 1.7016054645 1.4607739109 0 -1.7515626336 2.4897729305 2.4123257025 0 -0.2813789199 2.5217294381 3.3439962464 0 -2.3405662489 2.1691145755 -0.7715584299 0 -2.4503474023 1.2673277491 0.7445497224 0 -0.7891775264 4.2036877882 0.806687078 0 -0.788965564 4.8101157522 2.4635973461 0 0.7114664339 4.2235948212 1.7386776485 0 -1.0472894399 -2.2882743322 1.6989932986 0 0.5158279794 -2.4178517166 2.5239790238 0 1.6461562762 -2.8681404444 0.3392250445 0 0.1230286382 -2.6177719487 -0.5087473722 0 -1.8340508886 0.4186366962 -3.081542043 0 -0.8618606298 -4.5932772493 0.6898053922 0 0.6713555705 -4.8785737856 1.5046431511 0 2.1225320117 0.1952666551 0.0773361895 0 2.0250203689 3.9614661509 -1.8252861137 0 -2.3744545377 -2.2780093759 -3.260247823 0 -2.8202976486 -3.0478687794 -0.6658212632 0 4.6968614688 1.1200694076 -0.3113299677 0 0.2728154406 -5.0108545468 -1.5572884131 0 1.8423226627 -6.8634835933 -1.4232634387 0 1.9835922186 -6.6379531627 0.4060681304 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF657/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF657 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 2324.5060836389 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 -0.0574827641 0.000000 3.134292 0.000000 2.255821 3.730440 0.000000 4.645054 4.493178 5.705931 0.000000 2.777067 3.300836 3.442360 2.276327 0.000000 3.805083 5.198248 5.129767 2.291091 2.377354 0.000000 5.535249 7.346292 6.904503 4.104476 4.562989 2.224573 0.000000 2.364190 3.924418 2.434596 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6.655106 4.628944 5.631979 2.619156 4.690865 3.513341 6.181686 1.360355 4.789317 4.657703 0.000000 3.770077 4.426928 5.161331 7.422252 6.148282 6.881830 8.295534 6.108071 7.400696 6.255531 4.883631 6.739891 8.644756 5.360661 2.527999 1.537536 5.596643 0.000000 3.313314 5.401868 4.944114 3.515593 3.061655 1.394298 2.264077 3.143204 4.417526 4.435910 3.781430 2.552982 4.625580 4.804879 4.532405 4.607303 5.155665 6.115908 0.000000 5.140291 6.512181 6.376025 2.886079 3.594632 1.379215 1.306118 4.060881 4.847472 4.854942 5.253210 2.476352 4.335470 5.516536 6.488075 6.613901 5.705300 8.130884 2.221745 0.000000 4.577087 2.234893 5.810656 4.609647 4.470648 5.692778 7.640742 5.508072 6.597139 3.720023 5.190183 4.734796 7.350837 2.239869 4.630902 4.239014 1.434358 4.821854 5.944486 6.830530 0.000000 3.936707 1.364631 4.882788 5.163398 4.386031 5.944051 7.981793 5.118575 6.149865 3.594784 4.476979 5.008230 7.141539 2.201794 3.727427 3.591029 2.235186 4.042987 6.044152 7.217133 1.358744 0.000000 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4.268955 2.974829 1.093241 4.704131 6.473507 7.336372 5.581878 8.753859 4.653427 4.046915 6.856435 6.815735 5.416673 9.722569 10.860177 3.165378 2.538063 3.086224 3.006186 3.374249 0.000000 5.820961 6.659946 4.936651 5.115802 4.022432 4.918990 6.120461 3.490903 2.170672 4.534486 4.710362 4.530959 1.092141 6.011232 7.085442 8.182436 7.066034 9.540785 5.682920 5.290551 8.232546 7.969894 6.334282 10.668140 11.758478 3.741536 2.512611 2.503889 4.455175 4.273951 1.764400 0.000000 5.043494 6.455764 4.789076 4.294622 3.343365 3.470476 4.411642 2.791498 2.180452 4.375789 4.207193 3.518194 1.094370 5.726322 6.433198 7.341399 6.637852 8.801472 4.142195 3.721258 7.806819 7.662000 4.631498 9.808720 10.815549 2.557929 3.086495 2.541483 4.453883 4.441269 1.766617 1.766582 0.000000 2.068715 2.680167 2.575134 6.074464 4.249255 5.734868 7.559284 3.974881 4.989256 4.185325 2.573745 5.274386 6.374934 3.718938 1.091734 2.175043 4.581978 2.776326 5.319511 7.103032 4.313928 3.188141 6.576483 4.165040 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7.006768 8.052334 7.225059 2.520383 3.064586 1.761153 0.000000 4.984507 3.272218 6.207966 2.753916 3.613973 4.464728 6.344307 5.012814 5.967271 3.014045 5.353037 3.360096 6.260664 2.169274 5.645830 5.446262 1.077813 6.461434 5.177210 5.335972 2.265261 3.284334 6.249330 6.729821 7.954978 5.524129 5.871882 6.936954 2.942236 3.967250 5.526002 7.150235 6.647698 5.549764 6.707419 5.883570 4.434998 0.000000 4.026609 3.984897 5.076530 7.564235 6.230603 7.303385 8.918162 6.245803 7.425988 6.085840 4.960804 6.952740 8.728147 5.105448 2.728945 2.156534 5.387943 1.098674 6.703168 8.611739 4.482211 3.512683 7.822290 2.131445 3.204512 6.619813 7.343585 7.616102 7.074751 6.072312 8.798042 9.569506 9.017357 2.523070 3.161439 3.064172 2.511803 6.347243 0.000000 4.122360 5.229363 5.268835 8.184139 6.734490 7.420194 8.710140 6.468640 7.688846 6.946610 5.142543 7.392959 8.993117 6.201169 2.782706 2.175247 6.568619 1.095477 6.530712 8.649713 5.863299 4.999693 7.461399 2.139979 2.644678 6.590423 7.809414 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4.762240 2.258183 5.139939 6.619741 7.464922 1.078443 2.178340 7.742199 5.063080 6.253934 7.053848 7.436251 8.428197 5.096237 5.349166 7.814439 9.247578 8.762592 5.133765 6.467656 5.428607 3.731436 2.756061 4.821963 6.224474 6.122046 7.768240 0.000000 4.311205 2.076560 5.107920 6.199993 5.242216 6.811775 8.804960 5.777729 6.783769 4.490772 4.892021 5.958519 7.904820 3.196599 3.731251 3.552725 3.304508 3.593977 6.762794 8.118340 2.242128 1.077038 8.053019 4.169430 5.456095 6.476972 6.425158 7.317456 5.240061 4.554880 7.673252 8.698706 8.433810 3.051703 4.658485 4.581662 2.978729 4.338784 2.839276 4.500449 5.958337 8.599549 2.742719 0.000000 5.041905 7.467899 6.641789 5.427869 5.230404 3.248010 2.151828 5.078965 6.176341 6.630913 5.591064 4.623445 6.220560 6.955544 6.013589 5.880113 7.183682 7.227423 2.198007 3.165217 7.846768 7.980653 1.078887 7.579018 8.080480 4.108557 7.132781 6.333162 7.130056 7.226283 6.391814 7.170144 5.451401 6.975204 6.167407 5.063185 5.910193 7.128738 8.033928 7.448904 2.762878 4.183818 8.381322 8.602619 0.000000 5.083346 4.983688 6.833467 7.483796 6.845543 7.271963 8.571638 7.229302 8.640044 6.846508 6.309735 7.097582 9.684571 5.652051 4.234971 2.836691 5.342289 2.203490 6.631610 8.390833 4.318809 4.094777 7.536183 1.089354 2.091062 7.399210 8.724411 9.003863 7.681087 7.220086 9.572043 10.665194 9.814829 4.445052 4.841432 3.173965 2.617006 6.020100 2.551723 3.090592 5.761697 9.145741 4.168519 3.770328 7.662429 0.000000 6.825726 7.320857 8.562647 9.558917 8.901585 8.979219 9.875527 9.092294 10.529160 9.101461 8.100644 9.083537 11.592356 8.005868 5.855612 4.470433 7.719357 3.503894 8.079284 9.972574 6.735477 6.501544 8.716171 2.112080 1.084172 9.073507 10.728987 10.738673 9.975425 9.446509 11.592228 12.581903 11.584473 6.247470 6.091302 4.371226 4.671015 8.324355 4.114791 3.726079 7.221930 10.833953 6.494790 6.072286 8.551135 2.431779 0.000000 6.154639 7.156567 7.625240 9.666883 8.605876 8.827226 9.753691 8.501171 9.847116 8.898638 7.336501 8.988543 11.031640 7.989758 5.012920 3.908822 8.017454 2.782106 7.805536 9.896681 7.147442 6.602400 8.476440 2.112453 1.086239 8.459227 10.064384 9.882373 9.881781 9.070163 11.197764 11.957374 11.016686 5.456886 4.944607 3.785475 4.523322 8.748330 3.515367 2.454434 6.842533 10.831821 7.172416 6.092209 8.250055 3.070664 1.848587 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806214 0.1540230 0.1413360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.41D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26012567140 -1165.26012567 1 1.160507962083e+03 -7.364990113460e+03 2.714773424831e+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 5.0975 243.23 0.0673 0.000 92 93 0.69137 -1165.07279771 2 Singlet-A 5.1402 241.20 0.0125 0.000 91 93 0.67599 3 Singlet-A 5.2974 234.05 0.0015 0.000 90 93 -0.10376 90 94 0.15320 92 94 0.62834 92 95 -0.10137 4 Singlet-A 5.4143 228.99 0.0169 0.000 91 94 0.68521 5 Singlet-A 5.4777 226.34 0.0085 0.000 84 94 -0.18574 85 94 -0.16767 88 94 0.17664 89 93 0.14624 89 94 -0.23317 90 93 -0.23251 90 94 0.37471 90 95 -0.10682 92 94 -0.28114 6 Singlet-A 5.6057 221.17 0.0193 0.000 88 93 0.54240 88 94 0.15002 89 93 0.23329 90 93 -0.19452 91 93 -0.10502 7 Singlet-A 5.7304 216.36 0.0269 0.000 87 93 -0.14855 89 93 0.11144 90 93 -0.16488 91 95 -0.40099 92 95 0.46277 8 Singlet-A 5.7675 214.97 0.0133 0.000 91 95 0.25052 91 96 0.12586 91 97 0.13887 92 96 0.35218 92 97 0.41218 92 98 0.14737 92 99 0.14799 9 Singlet-A 5.7858 214.29 0.0128 0.000 84 93 0.18201 85 93 -0.15524 87 93 0.40230 87 94 0.12469 89 93 -0.13975 90 93 0.20635 90 94 0.11233 91 95 -0.25428 92 95 0.11025 92 96 0.13450 92 97 0.13401 10 Singlet-A 5.8149 213.22 0.1452 0.000 87 93 0.29657 88 93 -0.21184 90 93 -0.15184 91 95 0.36634 92 95 0.34322 92 97 -0.11304 PT26895.500S Fri Jan 14 18:02:47 2022 GINC-ESTREMERA PAULAPLA 14-Jan-2022 0 Electronic spectrum pefurazoate CONF657 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2601257 RMSD=6.670e-09 PG=C01 [X(C18H23N3O4)] 0 0.2993902505 -0.7802744399 1.2608482164 0 -2.4472210711 -1.0534091712 -0.2241804173 0 -0.9102688299 -0.091730733 3.0360550689 0 -0.2771146525 2.4371120948 -2.0395446889 0 -0.4984039047 1.5951259994 0.0637281305 0 1.6436422753 2.0944739301 -0.8385484208 0 3.7161068934 2.8294762928 -1.1752812097 0 -0.0431249423 1.5503425206 1.4615988811 0 -0.6729285182 2.6466033423 2.3310622584 0 -1.9299528829 1.3301153936 -0.2102221753 0 -0.2838566885 0.1465780521 2.034891507 0 0.2228885373 2.0642930462 -0.9956220798 0 -0.3670194146 4.0494024328 1.803258027 0 -2.146719864 0.0626360771 -0.9646456443 0 0.0311274215 -2.1714458719 1.5754938843 0 0.5623260492 -2.996700327 0.4191175127 0 -2.0707104359 -0.2651537712 -2.2827287725 0 0.2265272256 -4.4881627057 0.5828096068 0 2.4989882802 1.1152052039 -0.335077085 0 2.448444847 3.0903918384 -1.3510658249 0 -2.3420319764 -1.6709416242 -2.3694854191 0 -2.5650772496 -2.094929627 -1.0980016952 0 3.7587787139 1.5947864114 -0.5534884593 0 0.6852023491 -5.3040266781 -0.5925715354 0 1.5457668785 -6.3173207305 -0.5348993766 0 1.03602798 1.7016054645 1.4607739109 0 -1.7515626336 2.4897729305 2.4123257025 0 -0.2813789199 2.5217294381 3.3439962464 0 -2.3405662489 2.1691145755 -0.7715584299 0 -2.4503474023 1.2673277491 0.7445497224 0 -0.7891775264 4.2036877882 0.806687078 0 -0.788965564 4.8101157522 2.4635973461 0 0.7114664339 4.2235948212 1.7386776485 0 -1.0472894399 -2.2882743322 1.6989932986 0 0.5158279794 -2.4178517166 2.5239790238 0 1.6461562762 -2.8681404444 0.3392250445 0 0.1230286382 -2.6177719487 -0.5087473722 0 -1.8340508886 0.4186366962 -3.081542043 0 -0.8618606298 -4.5932772493 0.6898053922 0 0.6713555705 -4.8785737856 1.5046431511 0 2.1225320117 0.1952666551 0.0773361895 0 2.0250203689 3.9614661509 -1.8252861137 0 -2.3744545377 -2.2780093759 -3.260247823 0 -2.8202976486 -3.0478687794 -0.6658212632 0 4.6968614688 1.1200694076 -0.3113299677 0 0.2728154406 -5.0108545468 -1.5572884131 0 1.8423226627 -6.8634835933 -1.4232634387 0 1.9835922186 -6.6379531627 0.4060681304 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF657/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF657 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 2324.5060836389 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 -0.0574827641 0.000000 3.134292 0.000000 2.255821 3.730440 0.000000 4.645054 4.493178 5.705931 0.000000 2.777067 3.300836 3.442360 2.276327 0.000000 3.805083 5.198248 5.129767 2.291091 2.377354 0.000000 5.535249 7.346292 6.904503 4.104476 4.562989 2.224573 0.000000 2.364190 3.924418 2.434596 3.619270 1.470825 2.903780 4.766670 0.000000 3.719443 4.833991 2.837573 4.393491 2.505368 3.964565 5.620633 1.534408 0.000000 3.404081 2.439047 3.687780 2.702543 1.481422 3.708048 5.920930 2.530535 3.125920 0.000000 1.341035 3.350152 1.204787 4.674144 2.455566 3.970668 5.788166 1.535308 2.547395 3.025050 0.000000 3.631677 4.176682 4.710298 1.216048 1.364772 1.429729 3.580553 2.524449 3.494052 2.406366 3.621938 0.000000 4.905516 5.871663 4.354755 4.168297 3.011096 3.852745 5.199215 2.543018 1.529707 3.727115 3.910576 3.481721 0.000000 3.412737 1.372642 4.190256 3.207642 2.474474 4.302454 6.486333 3.539074 4.439666 1.490854 3.531930 3.102037 5.169423 0.000000 1.451318 3.260528 2.710107 5.865349 4.093031 5.160027 6.793752 3.724271 4.927492 4.392670 2.384008 4.958719 6.237736 4.023239 0.000000 2.385412 3.639723 4.178007 6.022956 4.726131 5.354533 6.814160 4.704140 6.085085 5.032778 3.634137 5.265962 7.240655 4.314310 1.516715 0.000000 4.294143 2.236231 5.446665 3.252440 3.382107 4.631405 6.655106 4.628944 5.631979 2.619156 4.690865 3.513341 6.181686 1.360355 4.789317 4.657703 0.000000 3.770077 4.426928 5.161331 7.422252 6.148282 6.881830 8.295534 6.108071 7.400696 6.255531 4.883631 6.739891 8.644756 5.360661 2.527999 1.537536 5.596643 0.000000 3.313314 5.401868 4.944114 3.515593 3.061655 1.394298 2.264077 3.143204 4.417526 4.435910 3.781430 2.552982 4.625580 4.804879 4.532405 4.607303 5.155665 6.115908 0.000000 5.140291 6.512181 6.376025 2.886079 3.594632 1.379215 1.306118 4.060881 4.847472 4.854942 5.253210 2.476352 4.335470 5.516536 6.488075 6.613901 5.705300 8.130884 2.221745 0.000000 4.577087 2.234893 5.810656 4.609647 4.470648 5.692778 7.640742 5.508072 6.597139 3.720023 5.190183 4.734796 7.350837 2.239869 4.630902 4.239014 1.434358 4.821854 5.944486 6.830530 0.000000 3.936707 1.364631 4.882788 5.163398 4.386031 5.944051 7.981793 5.118575 6.149865 3.594784 4.476979 5.008230 7.141539 2.201794 3.727427 3.591029 2.235186 4.042987 6.044152 7.217133 1.358744 0.000000 4.571663 6.755429 6.126105 4.382501 4.301693 2.191974 1.383079 4.303141 5.391380 5.705221 5.013972 3.594223 5.348047 6.114855 5.710732 5.678470 6.358663 7.125324 1.365567 2.142415 7.154210 7.341775 0.000000 4.903912 5.292971 6.548320 7.933789 7.030644 7.464377 8.699414 7.192528 8.579317 7.141223 6.127947 7.393803 9.712559 6.079415 3.865409 2.522374 5.986813 1.502510 6.675527 8.611074 5.051819 4.595441 7.552617 0.000000 5.952902 6.614323 7.585631 9.067908 8.194132 8.417842 9.422545 8.271077 9.668934 8.406505 7.192589 8.497866 10.797902 7.383968 4.892461 3.592189 7.263783 2.517039 7.496066 9.486096 6.330049 5.919857 8.215790 1.330662 0.000000 2.596600 4.749968 3.079876 3.810189 2.077873 2.410482 3.924755 1.089703 2.137979 3.424511 2.118919 2.612780 2.756445 4.324207 4.002938 4.835651 5.247264 6.303915 2.389393 3.439490 6.120151 5.824858 3.388515 7.308775 8.279234 0.000000 4.028091 4.470933 2.785853 4.689981 2.808329 4.717188 6.548414 2.169140 1.093001 2.873045 2.790552 3.961515 2.172641 4.177449 5.060161 6.279200 5.452982 7.480077 5.244506 5.671325 6.365997 5.831269 6.321465 8.701181 9.855121 3.049151 0.000000 3.947154 5.495851 2.705643 5.384208 3.415531 4.624060 6.041396 2.131614 1.093133 4.095145 2.712030 4.392701 2.171404 5.300097 5.025053 6.302366 6.529047 7.551206 4.821238 5.460671 7.380288 6.801483 5.689682 8.813246 9.824108 2.440223 1.740825 0.000000 4.449600 3.270422 4.653503 2.436687 2.102553 3.985471 6.105928 3.263144 3.554612 1.089780 4.024533 2.575363 3.749673 2.124173 5.474856 6.044017 2.877867 7.262480 4.972175 4.911131 4.159255 4.282411 6.130205 8.064437 9.336979 4.074710 3.253746 4.615450 0.000000 3.467030 2.514810 3.077317 3.720553 2.093097 4.466668 6.644638 2.527643 2.752933 1.089193 2.759483 3.287787 3.633326 2.113012 4.321267 5.231065 3.414241 6.349605 5.068003 5.631459 4.282800 3.835744 6.351801 7.402855 8.667919 3.585581 2.182693 3.610411 1.767443 0.000000 5.121633 5.607929 4.841009 3.388810 2.727844 3.615826 5.110210 2.832975 2.182142 3.254672 4.268955 2.974829 1.093241 4.704131 6.473507 7.336372 5.581878 8.753859 4.653427 4.046915 6.856435 6.815735 5.416673 9.722569 10.860177 3.165378 2.538063 3.086224 3.006186 3.374249 0.000000 5.820961 6.659946 4.936651 5.115802 4.022432 4.918990 6.120461 3.490903 2.170672 4.534486 4.710362 4.530959 1.092141 6.011232 7.085442 8.182436 7.066034 9.540785 5.682920 5.290551 8.232546 7.969894 6.334282 10.668140 11.758478 3.741536 2.512611 2.503889 4.455175 4.273951 1.764400 0.000000 5.043494 6.455764 4.789076 4.294622 3.343365 3.470476 4.411642 2.791498 2.180452 4.375789 4.207193 3.518194 1.094370 5.726322 6.433198 7.341399 6.637852 8.801472 4.142195 3.721258 7.806819 7.662000 4.631498 9.808720 10.815549 2.557929 3.086495 2.541483 4.453883 4.441269 1.766617 1.766582 0.000000 2.068715 2.680167 2.575134 6.074464 4.249255 5.734868 7.559284 3.974881 4.989256 4.185325 2.573745 5.274386 6.374934 3.718938 1.091734 2.175043 4.581978 2.776326 5.319511 7.103032 4.313928 3.188141 6.576483 4.165040 5.286533 4.507339 4.882067 5.140894 5.257804 3.939777 6.558079 7.144123 6.745312 0.000000 2.079424 4.265412 2.776115 6.710080 4.815131 5.739306 7.173616 4.145799 5.205676 5.244517 2.730385 5.706402 6.566904 5.041080 1.093286 2.183499 5.867600 2.852722 4.958792 7.006549 5.715875 4.766026 6.007395 4.251068 5.061953 4.286134 5.407246 5.070249 6.329282 5.054217 6.963973 7.345042 6.690574 1.772210 0.000000 2.649972 4.512916 4.638605 6.123987 4.959414 5.100461 6.248301 4.861727 6.305392 5.542184 3.960904 5.304376 7.351780 4.967438 2.149898 1.094348 5.240733 2.167753 4.129049 6.245387 4.967499 4.516410 5.017751 2.779428 3.559637 4.744756 6.674539 6.464885 6.519335 5.835043 7.494006 8.330570 7.288678 3.072436 2.500710 0.000000 2.557141 3.022316 4.473725 5.296726 4.296791 4.962489 6.559496 4.613356 6.034212 4.459783 3.778530 4.708370 7.073665 3.541778 2.133475 1.094304 3.673461 2.168080 4.428370 6.220948 3.230380 2.801160 5.564740 2.745729 3.963777 4.834212 6.175255 6.435966 5.390051 4.825662 7.006768 8.052334 7.225059 2.520383 3.064586 1.761153 0.000000 4.984507 3.272218 6.207966 2.753916 3.613973 4.464728 6.344307 5.012814 5.967271 3.014045 5.353037 3.360096 6.260664 2.169274 5.645830 5.446262 1.077813 6.461434 5.177210 5.335972 2.265261 3.284334 6.249330 6.729821 7.954978 5.524129 5.871882 6.936954 2.942236 3.967250 5.526002 7.150235 6.647698 5.549764 6.707419 5.883570 4.434998 0.000000 4.026609 3.984897 5.076530 7.564235 6.230603 7.303385 8.918162 6.245803 7.425988 6.085840 4.960804 6.952740 8.728147 5.105448 2.728945 2.156534 5.387943 1.098674 6.703168 8.611739 4.482211 3.512683 7.822290 2.131445 3.204512 6.619813 7.343585 7.616102 7.074751 6.072312 8.798042 9.569506 9.017357 2.523070 3.161439 3.064172 2.511803 6.347243 0.000000 4.122360 5.229363 5.268835 8.184139 6.734490 7.420194 8.710140 6.468640 7.688846 6.946610 5.142543 7.392959 8.993117 6.201169 2.782706 2.175247 6.568619 1.095477 6.530712 8.649713 5.863299 4.999693 7.461399 2.139979 2.644678 6.590423 7.809414 7.684752 7.995166 6.935047 9.225388 9.844940 9.105265 3.114669 2.668031 2.519976 3.076626 7.441142 1.759576 0.000000 2.382483 4.746867 4.246677 3.907091 2.971380 2.162214 3.323792 2.905595 4.347750 4.218199 3.102435 2.872829 4.902146 4.396570 3.495680 3.569273 4.833754 5.077878 1.076146 3.244734 5.422361 5.347906 2.243635 5.723366 6.566680 2.315912 5.072036 4.675712 4.953377 4.744019 5.007739 5.955493 4.580239 4.341142 3.923767 3.111267 3.500670 5.067835 5.675550 5.466898 0.000000 5.914907 6.907493 6.976888 2.769366 3.941524 2.145871 2.136277 4.571034 5.126697 5.017395 5.897903 2.745048 4.346944 5.774512 7.290646 7.456065 5.903269 8.968262 3.247548 1.078399 7.147819 7.633994 3.197587 9.442672 10.370547 4.108925 5.863942 5.840702 4.835412 5.821628 3.860785 5.199350 3.807358 7.805055 7.866986 7.174411 6.974039 5.387230 9.372481 9.542911 4.220633 0.000000 5.461956 3.274545 6.824008 5.302954 5.437790 6.413138 8.217569 6.510546 7.642627 4.745398 6.187707 5.543493 8.348954 3.286377 5.402090 4.762240 2.258183 5.139939 6.619741 7.464922 1.078443 2.178340 7.742199 5.063080 6.253934 7.053848 7.436251 8.428197 5.096237 5.349166 7.814439 9.247578 8.762592 5.133765 6.467656 5.428607 3.731436 2.756061 4.821963 6.224474 6.122046 7.768240 0.000000 4.311205 2.076560 5.107920 6.199993 5.242216 6.811775 8.804960 5.777729 6.783769 4.490772 4.892021 5.958519 7.904820 3.196599 3.731251 3.552725 3.304508 3.593977 6.762794 8.118340 2.242128 1.077038 8.053019 4.169430 5.456095 6.476972 6.425158 7.317456 5.240061 4.554880 7.673252 8.698706 8.433810 3.051703 4.658485 4.581662 2.978729 4.338784 2.839276 4.500449 5.958337 8.599549 2.742719 0.000000 5.041905 7.467899 6.641789 5.427869 5.230404 3.248010 2.151828 5.078965 6.176341 6.630913 5.591064 4.623445 6.220560 6.955544 6.013589 5.880113 7.183682 7.227423 2.198007 3.165217 7.846768 7.980653 1.078887 7.579018 8.080480 4.108557 7.132781 6.333162 7.130056 7.226283 6.391814 7.170144 5.451401 6.975204 6.167407 5.063185 5.910193 7.128738 8.033928 7.448904 2.762878 4.183818 8.381322 8.602619 0.000000 5.083346 4.983688 6.833467 7.483796 6.845543 7.271963 8.571638 7.229302 8.640044 6.846508 6.309735 7.097582 9.684571 5.652051 4.234971 2.836691 5.342289 2.203490 6.631610 8.390833 4.318809 4.094777 7.536183 1.089354 2.091062 7.399210 8.724411 9.003863 7.681087 7.220086 9.572043 10.665194 9.814829 4.445052 4.841432 3.173965 2.617006 6.020100 2.551723 3.090592 5.761697 9.145741 4.168519 3.770328 7.662429 0.000000 6.825726 7.320857 8.562647 9.558917 8.901585 8.979219 9.875527 9.092294 10.529160 9.101461 8.100644 9.083537 11.592356 8.005868 5.855612 4.470433 7.719357 3.503894 8.079284 9.972574 6.735477 6.501544 8.716171 2.112080 1.084172 9.073507 10.728987 10.738673 9.975425 9.446509 11.592228 12.581903 11.584473 6.247470 6.091302 4.371226 4.671015 8.324355 4.114791 3.726079 7.221930 10.833953 6.494790 6.072286 8.551135 2.431779 0.000000 6.154639 7.156567 7.625240 9.666883 8.605876 8.827226 9.753691 8.501171 9.847116 8.898638 7.336501 8.988543 11.031640 7.989758 5.012920 3.908822 8.017454 2.782106 7.805536 9.896681 7.147442 6.602400 8.476440 2.112453 1.086239 8.459227 10.064384 9.882373 9.881781 9.070163 11.197764 11.957374 11.016686 5.456886 4.944607 3.785475 4.523322 8.748330 3.515367 2.454434 6.842533 10.831821 7.172416 6.092209 8.250055 3.070664 1.848587 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2806214 0.1540230 0.1413360 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= 1.28D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.46D-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= 1307 1307 1307 1307 1307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26641291929 -1165.34050696808 -0.074094048789 -1165.34044562777 0.000061340313 -1165.34078851788 -0.000342890107 -1165.34087798753 -0.000089469650 -1165.34088530253 -0.000007315006 -1165.34088590944 -0.000000606911 -1165.34088595891 -0.000000049468 -1165.34088596636 -0.000000007446 -1165.34088596711 -0.000000000755 -1165.34088596708 0.000000000035 -1165.34088597 11 1.160152521005e+03 -7.365080960958e+03 2.715138953111e+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. PT20744.900S Fri Jan 14 18:46:02 2022 GINC-ESTREMERA PAULAPLA 14-Jan-2022 0 Single Point pefurazoate CONF657 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.340886 RMSD=4.606e-09 Dipole=-0.8292359,-1.0513349,0.63038 Quadrupole=-4.7529558,7.2204566,-2.4675008,-8.4142968,7.280144,7.5203639 PG=C01 [X(C18H23N3O4)] 0 0.2993902505 -0.7802744399 1.2608482164 0 -2.4472210711 -1.0534091712 -0.2241804173 0 -0.9102688299 -0.091730733 3.0360550689 0 -0.2771146525 2.4371120948 -2.0395446889 0 -0.4984039047 1.5951259994 0.0637281305 0 1.6436422753 2.0944739301 -0.8385484208 0 3.7161068934 2.8294762928 -1.1752812097 0 -0.0431249423 1.5503425206 1.4615988811 0 -0.6729285182 2.6466033423 2.3310622584 0 -1.9299528829 1.3301153936 -0.2102221753 0 -0.2838566885 0.1465780521 2.034891507 0 0.2228885373 2.0642930462 -0.9956220798 0 -0.3670194146 4.0494024328 1.803258027 0 -2.146719864 0.0626360771 -0.9646456443 0 0.0311274215 -2.1714458719 1.5754938843 0 0.5623260492 -2.996700327 0.4191175127 0 -2.0707104359 -0.2651537712 -2.2827287725 0 0.2265272256 -4.4881627057 0.5828096068 0 2.4989882802 1.1152052039 -0.335077085 0 2.448444847 3.0903918384 -1.3510658249 0 -2.3420319764 -1.6709416242 -2.3694854191 0 -2.5650772496 -2.094929627 -1.0980016952 0 3.7587787139 1.5947864114 -0.5534884593 0 0.6852023491 -5.3040266781 -0.5925715354 0 1.5457668785 -6.3173207305 -0.5348993766 0 1.03602798 1.7016054645 1.4607739109 0 -1.7515626336 2.4897729305 2.4123257025 0 -0.2813789199 2.5217294381 3.3439962464 0 -2.3405662489 2.1691145755 -0.7715584299 0 -2.4503474023 1.2673277491 0.7445497224 0 -0.7891775264 4.2036877882 0.806687078 0 -0.788965564 4.8101157522 2.4635973461 0 0.7114664339 4.2235948212 1.7386776485 0 -1.0472894399 -2.2882743322 1.6989932986 0 0.5158279794 -2.4178517166 2.5239790238 0 1.6461562762 -2.8681404444 0.3392250445 0 0.1230286382 -2.6177719487 -0.5087473722 0 -1.8340508886 0.4186366962 -3.081542043 0 -0.8618606298 -4.5932772493 0.6898053922 0 0.6713555705 -4.8785737856 1.5046431511 0 2.1225320117 0.1952666551 0.0773361895 0 2.0250203689 3.9614661509 -1.8252861137 0 -2.3744545377 -2.2780093759 -3.260247823 0 -2.8202976486 -3.0478687794 -0.6658212632 0 4.6968614688 1.1200694076 -0.3113299677 0 0.2728154406 -5.0108545468 -1.5572884131 0 1.8423226627 -6.8634835933 -1.4232634387 0 1.9835922186 -6.6379531627 0.4060681304