Gaussian 16 GINC-GALAPAGAR APULGAR Optimization pendimethalin CONF1 gas EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 75 75 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H19N3O4)] C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 262.15679999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6134,2.8068,.2592;.6999,1.6652,2.0734;.1061,-3.1648,-.314;-1.8515,-3.302,-1.1422;1.1086,-.7811,.2372;.3083,1.865,.9518;-.974,-2.6783,-.5994;2.2998,-.0146,-.1298;2.2287,.4725,-1.5813;3.5076,-.9155,.1207;-.1884,-.4064,.1306;-.6436,.9026,.4037;-1.2228,-1.2913,-.2707;-1.9498,1.3441,.2781;3.2908,1.5073,-1.9241;3.6971,-1.3006,1.5814;-2.9285,.4315,-.1471;-2.5398,-.8642,-.3967;-2.3313,2.7613,.5952;-4.3659,.8305,-.3145;2.4269,.8457,.53;2.3069,-.3916,-2.2481;1.2466,.9135,-1.7683;4.3985,-.3909,-.2286;3.4249,-1.8126,-.5034;1.2217,-1.7773,.1206;4.303,1.1127,-1.836;3.1709,1.8572,-2.9489;3.2116,2.3773,-1.2708;4.5934,-1.907,1.7085;3.8044,-.4149,2.2087;2.855,-1.8728,1.9694;-3.2818,-1.5827,-.7135;-2.1511,3.4092,-.2636;-3.3865,2.8316,.8436;-1.7822,3.1772,1.4375;-4.9473,.0077,-.7266;-4.829,1.1082,.6344;-4.4784,1.6786,-.9911; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798495/Gau-15584.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798495/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/gas/CO #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 pendimethalin CONF1 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 16 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2082 1.2046 1.2186 1.2056 1.4634 1.3542 1.0093 1.4603 1.447 1.5327 1.5274 1.0916 1.5219 1.0944 1.0927 1.5225 1.0912 1.096 1.4126 1.4192 1.3845 1.3902 1.4041 1.5015 1.09 1.0895 1.0908 1.0896 1.0907 1.0895 1.3756 1.5011 1.0804 1.0907 1.0863 1.0882 1.0886 1.0918 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.9477 113.3763 111.8009 125.5138 117.5904 116.8733 122.957 118.8116 118.231 111.4816 107.0737 110.8582 112.2982 109.1056 105.8834 113.3924 108.8326 109.3928 110.4759 108.3198 106.1717 113.8877 108.0312 109.2515 109.0935 110.4047 105.8332 123.3567 123.217 113.4261 118.2417 116.0313 125.5916 122.45 115.8959 121.6425 118.5403 121.4363 120.0218 112.5609 110.7002 110.8958 107.1253 107.9237 107.4118 110.7996 111.0161 112.233 107.6894 107.5772 107.3202 118.0521 121.8966 120.0468 122.7207 118.2272 119.0493 110.6368 110.868 113.3275 107.5839 107.3966 106.7632 110.6557 112.1405 112.0044 107.1412 107.3202 107.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 -53.9201 -177.1104 67.8399 94.3073 -28.883 -143.9328 -38.8823 140.93 172.4875 -7.7001 113.472 -70.5192 -68.1604 107.8484 12.4603 -168.7625 -167.7429 11.0343 167.9864 -68.6304 46.966 -71.8541 51.5291 167.1255 45.217 168.6002 -75.8034 -63.4464 175.1946 60.5107 173.8698 52.5108 -62.1731 54.8903 -66.4687 178.8474 62.8317 -177.3097 -58.1876 -59.6453 60.2133 179.3354 -175.5457 -55.6871 63.435 -177.6306 -58.0178 62.087 -56.8638 62.749 -177.1462 59.0371 178.65 -61.2452 -6.1195 178.2914 174.0516 -1.5375 0.1006 -178.6073 179.9298 1.2219 -175.2355 4.3111 0.4401 179.9866 -178.6419 0.7379 0.1461 179.5259 1.0381 -179.7421 -178.5151 0.7047 84.3312 -156.3905 -36.3548 -96.1289 23.1494 143.1851 -1.3328 179.2923 179.4325 0.0575 175.4057 -65.0275 55.7025 -5.3898 114.177 -125.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 872 574 1696.3549739364 39 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= 554 RedAO= T EigKep= 1.80D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.06D-07 NBFU= 550 Berny optimization. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00225 0.00251 0.00388 0.00415 0.00433 0.00495 0.00695 0.01125 0.01407 0.01613 0.01619 0.01768 0.01925 0.02047 0.02131 0.02291 0.02321 0.02653 0.03032 0.03489 0.03690 0.04222 0.04813 0.04856 0.04972 0.05477 0.05533 0.05621 0.05675 0.06348 0.06883 0.07132 0.07193 0.07565 0.08489 0.08638 0.10624 0.11459 0.12350 0.12447 0.15049 0.15491 0.15867 0.15967 0.15994 0.15997 0.16000 0.16002 0.16007 0.16020 0.16033 0.16062 0.16085 0.16499 0.17334 0.18862 0.21819 0.21970 0.22171 0.23298 0.24438 0.24824 0.24965 0.24998 0.25196 0.25299 0.25712 0.28282 0.29293 0.29955 0.30230 0.30714 0.32225 0.32488 0.32861 0.34138 0.34295 0.34350 0.34566 0.34626 0.34687 0.34703 0.34724 0.34747 0.34778 0.34844 0.34860 0.34872 0.34903 0.34988 0.35032 0.35426 0.35558 0.36032 0.36332 0.37432 0.41070 0.42585 0.45829 0.46523 0.47586 0.49440 0.51030 0.60870 0.70641 0.83496 0.96034 1.00875 1.01813 1.16126 -8.59788887e-10 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 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 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 2.31314 2.30975 2.34800 2.31753 2.79048 2.56470 1.91636 2.79707 2.75070 2.91434 2.90030 2.06091 2.89254 2.07156 2.06669 2.89431 2.06496 2.07435 2.68912 2.70318 2.62433 2.64230 2.67475 2.84883 2.06536 2.06510 2.06683 2.06510 2.06709 2.06432 2.60807 2.85018 2.04335 2.06840 2.06360 2.05444 2.06122 2.06920 2.06738 2.24487 1.99793 1.95168 2.18215 2.05946 2.04133 2.13581 2.07618 2.07119 1.93558 1.87202 1.91597 1.97085 1.90505 1.86252 1.97899 1.89497 1.89578 1.93449 1.89371 1.86195 1.98540 1.88228 1.89956 1.90994 1.92764 1.85391 2.16318 2.14294 1.97706 2.05985 2.02663 2.19388 2.13417 2.02498 2.12343 2.06714 2.13466 2.08110 1.95868 1.92993 1.92865 1.87510 1.88921 1.87953 1.93347 1.93373 1.94924 1.88513 1.88242 1.87734 2.06340 2.11446 2.10519 2.14092 2.04495 2.09727 1.91686 1.92312 1.98538 1.87105 1.87500 1.88838 1.93204 1.94930 1.94814 1.87934 1.88284 1.86891 -1.00472 3.11907 1.10184 1.65559 -0.50380 -2.52104 -0.53855 2.59825 3.07412 -0.07226 1.94775 -1.26996 -1.21633 1.84915 0.16904 -3.00934 -2.97457 0.13024 2.89732 -1.22767 0.79069 -1.28420 0.87400 2.89236 0.78430 2.94250 -1.32232 -1.11531 3.04607 1.04192 3.03024 0.90843 -1.09572 0.93714 -1.18467 3.09436 1.08453 -3.10527 -1.02593 -1.05189 1.04149 3.12083 -3.09086 -0.99747 1.08186 -3.11193 -1.02003 1.07248 -1.00557 1.08633 -3.10434 1.02937 3.12127 -1.06940 -0.12141 3.10437 3.02457 -0.03284 -0.00801 -3.11076 3.12926 0.02650 -3.04533 0.07018 0.01351 3.12901 -3.10716 0.02412 -0.00210 3.12918 0.01384 3.13808 -3.10249 0.02176 1.92764 -2.29823 -0.17435 -1.24024 0.81708 2.94096 -0.01933 3.13288 3.13952 0.00854 3.05846 -1.13079 0.96086 -0.10090 1.99303 -2.19850 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 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0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00003 0.00004 0.00003 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0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00005 0.00004 0.00004 0.00008 0.00007 0.00007 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 2.31314 2.30975 2.34800 2.31753 2.79049 2.56469 1.91636 2.79706 2.75070 2.91434 2.90031 2.06091 2.89254 2.07156 2.06669 2.89431 2.06496 2.07435 2.68913 2.70318 2.62433 2.64230 2.67476 2.84884 2.06536 2.06510 2.06683 2.06510 2.06709 2.06432 2.60807 2.85017 2.04335 2.06840 2.06360 2.05444 2.06122 2.06920 2.06738 2.24488 1.99792 1.95169 2.18214 2.05947 2.04133 2.13580 2.07618 2.07120 1.93558 1.87203 1.91597 1.97084 1.90505 1.86252 1.97899 1.89497 1.89579 1.93448 1.89372 1.86194 1.98541 1.88227 1.89956 1.90993 1.92764 1.85391 2.16317 2.14294 1.97707 2.05985 2.02664 2.19387 2.13417 2.02499 2.12342 2.06714 2.13466 2.08110 1.95868 1.92993 1.92865 1.87510 1.88921 1.87953 1.93347 1.93373 1.94924 1.88512 1.88242 1.87734 2.06341 2.11446 2.10519 2.14092 2.04495 2.09726 1.91686 1.92313 1.98539 1.87104 1.87500 1.88837 1.93205 1.94931 1.94814 1.87933 1.88284 1.86891 -1.00475 3.11905 1.10181 1.65558 -0.50381 -2.52105 -0.53855 2.59823 3.07411 -0.07229 1.94776 -1.26996 -1.21631 1.84915 0.16901 -3.00938 -2.97461 0.13019 2.89734 -1.22767 0.79070 -1.28416 0.87402 2.89238 0.78433 2.94251 -1.32231 -1.11536 3.04602 1.04188 3.03018 0.90838 -1.09576 0.93709 -1.18472 3.09433 1.08451 -3.10529 -1.02595 -1.05190 1.04148 3.12082 -3.09086 -0.99748 1.08186 -3.11191 -1.02001 1.07251 -1.00556 1.08634 -3.10433 1.02937 3.12127 -1.06940 -0.12144 3.10435 3.02456 -0.03285 -0.00800 -3.11074 3.12925 0.02651 -3.04532 0.07021 0.01350 3.12904 -3.10715 0.02413 -0.00211 3.12917 0.01385 3.13811 -3.10250 0.02175 1.92769 -2.29819 -0.17431 -1.24016 0.81715 2.94102 -0.01933 3.13287 3.13950 0.00852 3.05848 -1.13077 0.96088 -0.10087 1.99307 -2.19846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000200 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.061698e-10 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2241 1.2223 1.2425 1.2264 1.4767 1.3572 1.0141 1.4801 1.4556 1.5422 1.5348 1.0906 1.5307 1.0962 1.0936 1.5316 1.0927 1.0977 1.423 1.4305 1.3887 1.3982 1.4154 1.5075 1.0929 1.0928 1.0937 1.0928 1.0939 1.0924 1.3801 1.5082 1.0813 1.0946 1.092 1.0872 1.0908 1.095 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 128.6216 114.4729 111.8231 125.028 117.9985 116.9595 122.3732 118.9562 118.6705 110.9008 107.2586 109.7772 112.9214 109.1513 106.7147 113.3878 108.574 108.6204 110.8381 108.5016 106.6817 113.755 107.8468 108.8367 109.4316 110.4455 106.2214 123.941 122.7814 113.2771 118.0207 116.1172 125.7 122.2788 116.023 121.6636 118.4383 122.3067 119.2384 112.224 110.5771 110.5037 107.4355 108.2438 107.6893 110.7799 110.7946 111.6832 108.0097 107.8547 107.5639 118.2243 121.1495 120.6186 122.6657 117.167 120.1647 109.8279 110.1869 113.7536 107.2035 107.4296 108.1962 110.6979 111.6868 111.6201 107.678 107.8787 107.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -57.5661 178.7097 63.1308 94.8584 -28.8658 -144.4447 -30.8569 148.8686 176.1342 -4.1403 111.5977 -72.7635 -69.6903 105.9484 9.6853 -172.4223 -170.4301 7.4623 166.0041 -70.3405 45.3033 -73.579 50.0764 165.7203 44.9373 168.5927 -75.7634 -63.9024 174.5268 59.6975 173.6202 52.0494 -62.7798 53.6941 -67.8768 177.294 62.139 -177.9189 -58.7816 -60.2691 59.673 178.8103 -177.0931 -57.1511 61.9863 -178.3004 -58.4434 61.4488 -57.6147 62.2422 -177.8655 58.9785 178.8355 -61.2722 -6.9561 177.867 173.2951 -1.8818 -0.459 -178.2337 179.2931 1.5184 -174.4845 4.021 0.7738 179.2792 -178.0269 1.3822 -0.1205 179.2887 0.793 179.7988 -177.7594 1.2465 110.4457 -131.6786 -9.9896 -71.0604 46.8153 168.5043 -1.1074 179.5006 179.8812 0.4892 175.2366 -64.7897 55.0533 -5.7813 114.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443350390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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1.766149 1.760543 0.000000 C13H19N3O4 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 0 262.15679999999986 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0.4117756 0.2994884 0.2048824 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 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= 554 RedAO= T EigKep= 1.82D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.94D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 -6.56071173e-01 -9.05274792e-01 4.53133332e-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 8 8 8 8 7 7 7 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 0.007253267 0.020235912 -0.014236419 0.010277708 -0.003841011 0.025262775 0.027833786 -0.012449331 0.007497745 -0.022321377 -0.017066988 -0.014485748 0.001031681 -0.003877263 0.002318313 -0.008108948 -0.008062031 -0.006505939 -0.003412203 0.018043264 0.003821276 0.004696648 0.003322373 0.000993792 -0.002315278 0.000396087 -0.003198015 0.003703315 -0.000997430 -0.001539896 -0.000628691 0.001525639 0.000234405 -0.004306468 -0.003939646 -0.003364361 -0.002602961 0.001983983 0.001830122 -0.000645435 0.004188501 0.000135436 0.002337391 0.002594449 -0.001280134 0.000781473 -0.001221221 0.003341269 -0.002250613 -0.000270424 -0.000368337 -0.004813842 -0.002152304 -0.001402020 -0.002191375 0.003270264 0.002199628 -0.004125149 -0.000093625 -0.000975818 -0.002667850 0.001442326 0.000729071 0.000046490 -0.001642274 -0.000402437 -0.001463137 0.000419042 0.001199820 0.000696353 0.000668406 -0.000315484 -0.000879552 -0.001040709 -0.000868103 -0.000102126 -0.002828659 -0.000711535 0.001596789 -0.000979115 0.000277191 -0.000383373 0.000682048 -0.002251467 -0.000404105 0.001579231 0.001544627 0.001906666 -0.001358542 0.000137346 0.000053054 0.002040859 0.001052893 -0.001836912 -0.000914122 0.000231277 0.001189783 -0.001820655 -0.000296851 0.001216352 0.001060746 -0.001709956 -0.001437776 0.000096990 0.000149312 0.003193245 -0.000039066 0.000775774 -0.000635168 -0.001552474 -0.000674315 -0.000467812 0.000767968 0.001870210 0.000186150 0.001828801 -0.001015445 0.027833786 0.006059298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.113534971706 -972.113536680720 -0.000001709014 -972.113536671666 0.000000009054 -972.113536698060 -0.000000026394 -972.113536701137 -0.000000003077 -972.113536701894 -0.000000000757 -972.113536701966 -0.000000000072 -972.113536702021 -0.000000000055 -972.113536701933 0.000000000088 -972.113536702 9 9.682437845056e+02 -5.639651335023e+03 2.013229772456e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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) PT69465S 2023-02-24T14:21:53.000 Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.115753 0.122550 -0.063170 0.011804 0.067012 -0.337085 -0.232343 -0.255999 -0.181862 -0.374431 -0.051215 0.040515 -0.540711 0.293417 -0.609701 -0.458796 0.618207 -0.345035 -0.695296 -0.272673 0.173305 0.147485 0.157518 0.144818 0.158421 0.343764 0.131360 0.144440 0.152731 0.144972 0.141845 0.144319 0.154123 0.203194 0.157254 0.168127 0.148572 0.168539 0.164273 -0.00000 -19.18526 -19.18509 -19.16577 -19.16354 -14.57375 -14.56170 -14.35253 -10.27769 -10.25472 -10.25138 -10.23586 -10.22604 -10.21176 -10.21113 -10.19776 -10.19182 -10.18275 -10.17901 -10.16629 -10.16547 -1.26244 -1.24073 -1.08805 -1.06556 -0.97895 -0.90929 -0.85500 -0.83475 -0.80618 -0.76929 -0.76530 -0.73904 -0.71984 -0.68847 -0.67568 -0.63447 -0.62076 -0.61602 -0.59824 -0.57996 -0.55867 -0.55495 -0.54756 -0.54291 -0.53459 -0.52730 -0.51712 -0.48027 -0.47621 -0.46794 -0.46241 -0.45574 -0.44189 -0.42987 -0.42868 -0.41968 -0.41765 -0.40005 -0.39933 -0.39829 -0.39155 -0.37630 -0.36788 -0.35807 -0.35372 -0.34379 -0.34000 -0.33716 -0.33332 -0.32931 -0.32414 -0.31646 -0.30641 -0.28775 -0.23639 -0.10884 -0.10448 -0.03431 -0.02349 -0.01056 0.00336 0.01237 0.01387 0.01807 0.02498 0.03014 0.03686 0.04005 0.04764 0.04842 0.05375 0.05441 0.05754 0.06134 0.06996 0.07191 0.07956 0.08121 0.08591 0.08819 0.09164 0.09643 0.09996 0.10145 0.10506 0.11044 0.11428 0.11967 0.12054 0.12692 0.12744 0.13206 0.13515 0.13998 0.14736 0.15088 0.15530 0.15770 0.16026 0.16062 0.16985 0.17315 0.17758 0.18045 0.18241 0.18382 0.18556 0.18848 0.19113 0.19179 0.19616 0.20095 0.20391 0.20881 0.21087 0.21413 0.21560 0.21977 0.22059 0.22556 0.22886 0.23379 0.23689 0.23937 0.24172 0.24299 0.24479 0.24877 0.25112 0.25437 0.25740 0.25999 0.26391 0.26753 0.27250 0.27586 0.27679 0.28457 0.28622 0.28815 0.29377 0.29597 0.30209 0.30957 0.31105 0.31612 0.32521 0.32595 0.33283 0.33713 0.33849 0.34249 0.34977 0.35613 0.35983 0.36799 0.37127 0.37838 0.38373 0.38809 0.38847 0.39486 0.39900 0.40565 0.41302 0.41793 0.42233 0.42574 0.42868 0.43489 0.44115 0.45088 0.45309 0.46466 0.47755 0.48355 0.49587 0.50152 0.51130 0.51755 0.51897 0.52258 0.53385 0.54474 0.55661 0.55894 0.56034 0.56378 0.57224 0.57770 0.59013 0.59190 0.59718 0.60575 0.61841 0.62310 0.62430 0.63040 0.64139 0.64379 0.65478 0.65687 0.66064 0.66422 0.66599 0.67465 0.67762 0.68034 0.68444 0.69517 0.70209 0.70677 0.71296 0.71695 0.72078 0.73193 0.73572 0.74747 0.75149 0.75777 0.76832 0.77359 0.77842 0.78492 0.78835 0.80055 0.81273 0.81581 0.82418 0.83760 0.85080 0.87360 0.88858 0.89225 0.90287 0.91156 0.92088 0.92454 0.93880 0.94641 0.95561 0.95961 0.96526 0.97305 0.98555 0.98711 1.00019 1.01323 1.02436 1.03699 1.04070 1.05087 1.06050 1.06606 1.07839 1.09166 1.09864 1.12193 1.13162 1.15045 1.16048 1.17080 1.17920 1.18980 1.20091 1.20890 1.21038 1.22405 1.22750 1.23638 1.24898 1.26003 1.27893 1.28645 1.29576 1.31113 1.31619 1.32805 1.34118 1.35434 1.36275 1.37274 1.38645 1.42714 1.43632 1.44927 1.46012 1.46410 1.46968 1.47462 1.48911 1.49726 1.50978 1.51736 1.51997 1.53138 1.53553 1.54386 1.54754 1.55047 1.55635 1.56334 1.56885 1.57463 1.57524 1.58419 1.59455 1.60198 1.61478 1.61901 1.62786 1.63346 1.64886 1.65305 1.66381 1.67197 1.68036 1.68122 1.69004 1.70123 1.70856 1.71284 1.71861 1.72662 1.73911 1.74294 1.75869 1.76750 1.77202 1.77581 1.78214 1.79874 1.80756 1.81476 1.82921 1.84379 1.85252 1.86345 1.87666 1.88800 1.89433 1.91247 1.92335 1.93226 1.94416 1.95088 1.97884 1.99595 2.01112 2.02344 2.03179 2.05562 2.05832 2.06595 2.09353 2.10866 2.12185 2.13987 2.14813 2.15186 2.16135 2.17569 2.18989 2.19642 2.21739 2.22958 2.23703 2.25404 2.25796 2.26535 2.28081 2.28594 2.31003 2.32917 2.33099 2.34137 2.35635 2.37190 2.38543 2.39954 2.41425 2.42023 2.44285 2.44866 2.46080 2.46566 2.48413 2.48760 2.49508 2.51282 2.51713 2.53042 2.54239 2.55386 2.56490 2.57094 2.58618 2.58718 2.59610 2.60288 2.61115 2.61970 2.63611 2.64842 2.65209 2.66205 2.67160 2.67491 2.69276 2.69983 2.71190 2.72293 2.74328 2.74556 2.76372 2.77039 2.77860 2.79126 2.79617 2.79982 2.80475 2.81184 2.82717 2.83364 2.85003 2.86672 2.87865 2.88559 2.88969 2.90111 2.91523 2.92144 2.92910 2.94185 2.95494 2.96575 2.98015 2.99163 3.02604 3.03990 3.06966 3.08715 3.12253 3.13464 3.15303 3.16549 3.17066 3.18241 3.20693 3.26308 3.27638 3.30674 3.33730 3.34427 3.35047 3.35878 3.37191 3.39285 3.43008 3.45060 3.49578 3.56077 3.56120 3.58434 3.62890 3.67457 3.71619 3.74897 3.75638 3.78398 3.79119 3.79829 3.80987 3.81418 3.81595 3.82164 3.82726 3.83605 3.84182 3.85088 3.86689 3.93306 3.99787 4.02782 4.05789 4.12593 4.16622 4.25748 4.27153 4.35119 4.35652 4.52687 4.54454 4.68158 4.74097 4.81955 4.85160 5.00208 5.03452 5.06589 5.08375 5.10735 5.11546 5.14566 5.21100 5.25298 5.69475 5.75470 6.24384 6.24710 23.54857 23.81875 23.85088 23.88847 23.89753 23.90744 23.92663 23.94414 23.98014 23.99221 23.99510 24.04606 24.13977 35.39432 35.41451 35.68345 49.89617 49.90019 49.97439 50.00258 1-A. Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.117202 0.132951 -0.061682 0.015002 0.062039 -0.348772 -0.261824 -0.264880 -0.168673 -0.346709 -0.070981 0.003459 -0.570290 0.075396 -0.608952 -0.463928 0.710770 -0.204118 -0.626418 -0.269470 0.177867 0.142866 0.163589 0.145786 0.157370 0.354570 0.130131 0.144938 0.156843 0.146024 0.142801 0.145805 0.157032 0.189794 0.161521 0.160163 0.151421 0.164811 0.156547 -0.00000 -6.17763888e-01 -1.05059641e+00 3.76945344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5702 -2.6703 0.9581 3.2426 -102.8580 -141.8845 -124.1922 11.2761 2.4512 -2.8999 20.1202 -18.9063 -1.2139 11.2761 2.4512 -2.8999 -22.0355 -60.2986 6.0078 -3.5678 -12.1204 -1.5176 -0.1689 7.3800 -7.4095 -0.3224 -4025.4962 -2879.1702 -771.4223 29.4318 -19.5167 109.8539 -10.4156 4.7480 -0.8730 -1129.9963 -845.3294 -551.9513 -0.1787 18.1846 2.8024 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -972.1135367 8.235E-9 1.746E-6 14.206096,-12.4283576,-1.7777384,-9.331527,-2.8633977,-3.7869007 C01 [X(C13H19N3O4)] -0.561384 1.1194238 -0.2433337 0.000001178 0.000000945 0.000002197 0.000001164 0.000001262 0.000000688 -0.000000827 -0.000002452 -0.000001218 0.000001643 -0.000003866 -0.000000408 -0.000005031 0.000001789 -0.000000946 -0.000002034 -0.000005143 -0.000002799 -0.000001326 0.000008391 0.000000157 0.000000843 -0.000000227 -0.000003059 -0.000000677 0.000000393 0.000002187 -0.000000170 -0.000000874 0.000000410 -0.000000259 -0.000001658 0.000001114 0.000003425 0.000005400 0.000001236 0.000001833 -0.000007228 -0.000001692 0.000000394 -0.000000133 0.000002831 0.000000361 -0.000000443 0.000000374 0.000000442 -0.000000085 -0.000000545 -0.000002189 -0.000001272 -0.000000850 -0.000001083 0.000003428 -0.000000818 0.000002687 -0.000001164 -0.000000282 0.000001079 -0.000000919 0.000000141 -0.000000202 0.000000781 0.000001187 0.000000249 0.000000228 -0.000000123 0.000000370 -0.000000113 -0.000000860 0.000000356 0.000000207 -0.000000228 0.000000440 -0.000000267 -0.000000549 0.000000469 0.000000194 0.000000466 0.000000522 -0.000000310 0.000000566 0.000000028 0.000000160 0.000000402 0.000000111 0.000000015 0.000000290 -0.000000144 -0.000000314 0.000000259 -0.000000171 -0.000000466 0.000000471 0.000000614 -0.000000342 0.000000337 -0.000000202 0.000000822 0.000000069 -0.000001332 0.000000317 -0.000000752 -0.000000208 0.000000696 0.000000065 -0.000002196 0.000000674 0.000000654 -0.000000288 0.000000177 0.000000143 -0.000000342 0.000000390 -0.000000763 0.000000473 0.000001011 -0.000000356 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.681,2.7979,.0897;.7504,1.7272,1.9762;.1124,-3.2071,-.354;-1.939,-3.397,-1.0137;1.1065,-.816,.1503;.3486,1.8834,.8324;-1.0153,-2.7287,-.5618;2.3215,-.0269,-.135;2.2923,.5275,-1.5738;3.5284,-.9371,.1305;-.1919,-.427,.0811;-.6375,.9018,.3277;-1.2527,-1.3254,-.2565;-1.9484,1.3488,.2267;3.3352,1.6191,-1.8256;3.6621,-1.3739,1.5924;-2.9516,.4188,-.1367;-2.5781,-.8915,-.3566;-2.3384,2.7748,.5219;-4.3955,.837,-.2599;2.3951,.8043,.5673;2.4247,-.307,-2.2723;1.2999,.9444,-1.7673;4.4286,-.3961,-.1711;3.4627,-1.8136,-.5271;1.2094,-1.814,.0026;4.3568,1.252,-1.6986;3.25,2.004,-2.8449;3.1851,2.458,-1.14;4.5512,-1.9937,1.7321;3.7487,-.5048,2.251;2.7957,-1.952,1.9217;-3.3201,-1.6298,-.6277;-2.6269,3.2803,-.405;-3.205,2.7987,1.186;-1.5444,3.3603,.9787;-5.0059,.0114,-.6279;-4.809,1.1525,.7037;-4.5143,1.6767,-.951; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization pendimethalin CONF1 gas EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.681,2.7979,.0897;.7504,1.7272,1.9762;.1124,-3.2071,-.354;-1.939,-3.397,-1.0137;1.1064,-.816,.1503;.3486,1.8834,.8324;-1.0153,-2.7287,-.5618;2.3215,-.0269,-.135;2.2923,.5275,-1.5738;3.5284,-.9371,.1305;-.1919,-.427,.0811;-.6375,.9018,.3277;-1.2527,-1.3254,-.2565;-1.9484,1.3488,.2267;3.3352,1.6191,-1.8256;3.6621,-1.3739,1.5924;-2.9516,.4188,-.1367;-2.5781,-.8915,-.3566;-2.3384,2.7748,.5219;-4.3955,.837,-.2599;2.3951,.8043,.5673;2.4247,-.307,-2.2723;1.2999,.9444,-1.7673;4.4286,-.3961,-.1711;3.4627,-1.8136,-.5271;1.2094,-1.814,.0026;4.3568,1.252,-1.6986;3.25,2.004,-2.8449;3.1851,2.458,-1.14;4.5512,-1.9937,1.7321;3.7487,-.5048,2.251;2.7957,-1.952,1.9217;-3.3201,-1.6298,-.6277;-2.6269,3.2803,-.405;-3.205,2.7987,1.186;-1.5444,3.3603,.9787;-5.0059,.0114,-.6279;-4.809,1.1525,.7037;-4.5143,1.6767,-.951; Optimization pendimethalin CONF1 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 16 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/gas/CONF1/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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2241 1.2223 1.2425 1.2264 1.4767 1.3572 1.0141 1.4801 1.4556 1.5422 1.5348 1.0906 1.5307 1.0962 1.0936 1.5316 1.0927 1.0977 1.423 1.4305 1.3887 1.3982 1.4154 1.5075 1.0929 1.0928 1.0937 1.0928 1.0939 1.0924 1.3801 1.5082 1.0813 1.0946 1.092 1.0872 1.0908 1.095 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 128.6216 114.4729 111.8231 125.028 117.9985 116.9595 122.3732 118.9562 118.6705 110.9008 107.2586 109.7772 112.9214 109.1513 106.7147 113.3878 108.574 108.6204 110.8381 108.5016 106.6817 113.755 107.8468 108.8367 109.4316 110.4455 106.2214 123.941 122.7814 113.2771 118.0207 116.1172 125.7 122.2788 116.023 121.6636 118.4383 122.3067 119.2384 112.224 110.5771 110.5037 107.4355 108.2438 107.6893 110.7799 110.7946 111.6832 108.0097 107.8547 107.5639 118.2243 121.1495 120.6186 122.6657 117.167 120.1647 109.8279 110.1869 113.7536 107.2035 107.4296 108.1962 110.6979 111.6868 111.6201 107.678 107.8787 107.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 -57.5661 178.7097 63.1308 94.8584 -28.8658 -144.4447 -30.8569 148.8686 176.1342 -4.1403 111.5977 -72.7635 -69.6903 105.9484 9.6853 -172.4223 -170.4301 7.4623 166.0041 -70.3405 45.3033 -73.579 50.0764 165.7203 44.9373 168.5927 -75.7634 -63.9024 174.5268 59.6975 173.6202 52.0494 -62.7798 53.6941 -67.8768 177.294 62.139 -177.9189 -58.7816 -60.2691 59.673 178.8103 -177.0931 -57.1511 61.9863 -178.3004 -58.4434 61.4488 -57.6147 62.2422 -177.8655 58.9785 178.8355 -61.2722 -6.9561 177.867 173.2951 -1.8818 -0.459 -178.2337 179.2931 1.5184 -174.4845 4.021 0.7738 179.2792 -178.0269 1.3822 -0.1205 179.2887 0.793 179.7988 -177.7594 1.2465 110.4457 -131.6786 -9.9896 -71.0604 46.8153 168.5043 -1.1074 179.5006 179.8812 0.4892 175.2366 -64.7897 55.0533 -5.7813 114.1924 -125.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00149 0.00200 0.00237 0.00287 0.00296 0.00407 0.00464 0.00570 0.01003 0.01372 0.01471 0.01542 0.01696 0.01863 0.02008 0.02359 0.02613 0.03106 0.03463 0.03755 0.03875 0.03915 0.04007 0.04452 0.04531 0.04584 0.04609 0.04737 0.05223 0.05430 0.05716 0.05742 0.05831 0.05968 0.07267 0.07386 0.10596 0.10811 0.10880 0.11191 0.11931 0.12125 0.12156 0.12242 0.12389 0.13093 0.14166 0.14365 0.14458 0.14737 0.15026 0.15921 0.16137 0.16198 0.16435 0.17520 0.17941 0.18523 0.18850 0.19159 0.19573 0.21147 0.21258 0.21728 0.22312 0.22697 0.23157 0.23640 0.26440 0.27373 0.27877 0.29250 0.30215 0.30607 0.31146 0.31778 0.32094 0.32447 0.32727 0.32791 0.33157 0.33167 0.33188 0.33266 0.33365 0.33436 0.33627 0.34000 0.34100 0.34225 0.34269 0.34305 0.34539 0.34958 0.35162 0.36175 0.36347 0.39730 0.41757 0.45024 0.46845 0.48191 0.50409 0.52785 0.54294 0.58033 0.71674 0.72715 0.77466 1.01078 Angle between quadratic step and forces= 79.04 degrees. 1 2 0.00008527 0.00000000 0.00000000 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 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 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 2.31314 2.30975 2.34800 2.31753 2.79048 2.56470 1.91636 2.79707 2.75070 2.91434 2.90030 2.06091 2.89254 2.07156 2.06669 2.89431 2.06496 2.07435 2.68912 2.70318 2.62433 2.64230 2.67475 2.84883 2.06536 2.06510 2.06683 2.06510 2.06709 2.06432 2.60807 2.85018 2.04335 2.06840 2.06360 2.05444 2.06122 2.06920 2.06738 2.24487 1.99793 1.95168 2.18215 2.05946 2.04133 2.13581 2.07618 2.07119 1.93558 1.87202 1.91597 1.97085 1.90505 1.86252 1.97899 1.89497 1.89578 1.93449 1.89371 1.86195 1.98540 1.88228 1.89956 1.90994 1.92764 1.85391 2.16318 2.14294 1.97706 2.05985 2.02663 2.19388 2.13417 2.02498 2.12343 2.06714 2.13466 2.08110 1.95868 1.92993 1.92865 1.87510 1.88921 1.87953 1.93347 1.93373 1.94924 1.88513 1.88242 1.87734 2.06340 2.11446 2.10519 2.14092 2.04495 2.09727 1.91686 1.92312 1.98538 1.87105 1.87500 1.88838 1.93204 1.94930 1.94814 1.87934 1.88284 1.86891 -1.00472 3.11907 1.10184 1.65559 -0.50380 -2.52104 -0.53855 2.59825 3.07412 -0.07226 1.94775 -1.26996 -1.21633 1.84915 0.16904 -3.00934 -2.97457 0.13024 2.89732 -1.22767 0.79069 -1.28420 0.87400 2.89236 0.78430 2.94250 -1.32232 -1.11531 3.04607 1.04192 3.03024 0.90843 -1.09572 0.93714 -1.18467 3.09436 1.08453 -3.10527 -1.02593 -1.05189 1.04149 3.12083 -3.09086 -0.99747 1.08186 -3.11193 -1.02003 1.07248 -1.00557 1.08633 -3.10434 1.02937 3.12127 -1.06940 -0.12141 3.10437 3.02457 -0.03284 -0.00801 -3.11076 3.12926 0.02650 -3.04533 0.07018 0.01351 3.12901 -3.10716 0.02412 -0.00210 3.12918 0.01384 3.13808 -3.10249 0.02176 1.92764 -2.29823 -0.17435 -1.24024 0.81708 2.94096 -0.01933 3.13288 3.13952 0.00854 3.05846 -1.13079 0.96086 -0.10090 1.99303 -2.19850 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00005 0.00006 0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00001 0.00019 0.00016 0.00017 0.00021 0.00018 0.00019 -0.00001 -0.00002 -0.00004 -0.00004 0.00012 0.00013 0.00012 0.00014 0.00015 0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00005 0.00006 0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00001 0.00019 0.00016 0.00017 0.00021 0.00018 0.00019 -0.00001 -0.00002 -0.00004 -0.00004 0.00012 0.00013 0.00012 0.00014 0.00015 0.00014 2.31314 2.30975 2.34800 2.31753 2.79049 2.56469 1.91636 2.79705 2.75068 2.91434 2.90031 2.06092 2.89254 2.07156 2.06669 2.89431 2.06496 2.07435 2.68913 2.70318 2.62433 2.64231 2.67476 2.84883 2.06536 2.06510 2.06683 2.06510 2.06709 2.06432 2.60806 2.85017 2.04335 2.06841 2.06360 2.05443 2.06122 2.06920 2.06738 2.24487 1.99792 1.95169 2.18214 2.05947 2.04133 2.13580 2.07618 2.07120 1.93558 1.87202 1.91597 1.97084 1.90505 1.86252 1.97899 1.89497 1.89580 1.93448 1.89371 1.86194 1.98541 1.88227 1.89956 1.90994 1.92764 1.85391 2.16316 2.14294 1.97708 2.05984 2.02665 2.19387 2.13417 2.02499 2.12341 2.06714 2.13468 2.08108 1.95868 1.92993 1.92865 1.87511 1.88921 1.87953 1.93347 1.93373 1.94925 1.88512 1.88242 1.87734 2.06341 2.11445 2.10519 2.14093 2.04495 2.09726 1.91685 1.92312 1.98540 1.87104 1.87501 1.88837 1.93205 1.94931 1.94813 1.87933 1.88284 1.86890 -1.00469 3.11910 1.10187 1.65562 -0.50377 -2.52101 -0.53857 2.59821 3.07410 -0.07230 1.94781 -1.26991 -1.21626 1.84920 0.16898 -3.00940 -2.97463 0.13017 2.89734 -1.22767 0.79070 -1.28417 0.87401 2.89238 0.78432 2.94251 -1.32231 -1.11534 3.04604 1.04190 3.03020 0.90840 -1.09574 0.93710 -1.18470 3.09434 1.08453 -3.10527 -1.02594 -1.05189 1.04150 3.12083 -3.09085 -0.99746 1.08188 -3.11190 -1.02000 1.07252 -1.00554 1.08636 -3.10431 1.02939 3.12128 -1.06938 -0.12146 3.10432 3.02453 -0.03287 -0.00797 -3.11072 3.12927 0.02653 -3.04531 0.07022 0.01352 3.12904 -3.10716 0.02413 -0.00211 3.12917 0.01385 3.13812 -3.10250 0.02177 1.92783 -2.29806 -0.17418 -1.24002 0.81726 2.94115 -0.01934 3.13286 3.13948 0.00850 3.05857 -1.13067 0.96098 -0.10076 1.99318 -2.19835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000409 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.931333e-10 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2241 1.2223 1.2425 1.2264 1.4767 1.3572 1.0141 1.4801 1.4556 1.5422 1.5348 1.0906 1.5307 1.0962 1.0936 1.5316 1.0927 1.0977 1.423 1.4305 1.3887 1.3982 1.4154 1.5075 1.0929 1.0928 1.0937 1.0928 1.0939 1.0924 1.3801 1.5082 1.0813 1.0946 1.092 1.0872 1.0908 1.095 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 128.6216 114.4729 111.8231 125.028 117.9985 116.9595 122.3732 118.9562 118.6705 110.9008 107.2586 109.7772 112.9214 109.1513 106.7147 113.3878 108.574 108.6204 110.8381 108.5016 106.6817 113.755 107.8468 108.8367 109.4316 110.4455 106.2214 123.941 122.7814 113.2771 118.0207 116.1172 125.7 122.2788 116.023 121.6636 118.4383 122.3067 119.2384 112.224 110.5771 110.5037 107.4355 108.2438 107.6893 110.7799 110.7946 111.6832 108.0097 107.8547 107.5639 118.2243 121.1495 120.6186 122.6657 117.167 120.1647 109.8279 110.1869 113.7536 107.2035 107.4296 108.1962 110.6979 111.6868 111.6201 107.678 107.8787 107.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 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 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -57.5661 178.7097 63.1308 94.8584 -28.8658 -144.4447 -30.8569 148.8686 176.1342 -4.1403 111.5977 -72.7635 -69.6903 105.9484 9.6853 -172.4223 -170.4301 7.4623 166.0041 -70.3405 45.3033 -73.579 50.0764 165.7203 44.9373 168.5927 -75.7634 -63.9024 174.5268 59.6975 173.6202 52.0494 -62.7798 53.6941 -67.8768 177.294 62.139 -177.9189 -58.7816 -60.2691 59.673 178.8103 -177.0931 -57.1511 61.9863 -178.3004 -58.4434 61.4488 -57.6147 62.2422 -177.8655 58.9785 178.8355 -61.2722 -6.9561 177.867 173.2951 -1.8818 -0.459 -178.2337 179.2931 1.5184 -174.4845 4.021 0.7738 179.2792 -178.0269 1.3822 -0.1205 179.2887 0.793 179.7988 -177.7594 1.2465 110.4457 -131.6786 -9.9896 -71.0604 46.8153 168.5043 -1.1074 179.5006 179.8812 0.4892 175.2366 -64.7897 55.0533 -5.7813 114.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 574 A 554 A 554 872 574 75 75 1686.1088516908 39 39 39 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 -0.0446103309 0.000000 2.170196 0.000000 6.048149 5.494026 0.000000 6.816007 6.513779 2.163241 0.000000 3.639357 3.150940 2.638134 4.158236 0.000000 1.224061 1.222268 5.232301 6.043492 2.885571 0.000000 5.817647 5.423475 1.242507 1.226384 2.944020 5.007575 0.000000 3.274292 3.162595 3.878387 5.502867 1.476660 2.911594 4.314663 0.000000 3.243139 4.051988 4.492977 5.798158 2.486721 3.377285 4.750470 1.542204 0.000000 4.696746 4.268762 4.129922 6.103453 2.425043 4.308022 4.932948 1.534774 2.564686 0.000000 3.340967 3.019934 2.830357 3.615428 1.357181 2.488942 2.527641 2.554265 3.133849 3.755461 0.000000 2.321688 2.307628 4.232029 4.687463 2.454295 1.480144 3.756895 3.135617 3.512685 4.557947 1.423022 0.000000 4.567333 4.279663 2.326772 2.309921 2.447537 3.747863 1.455610 3.804709 4.211323 4.812384 1.430461 2.383285 0.000000 3.005404 3.238444 5.033970 4.905202 3.744936 2.434984 4.256593 4.500630 4.679705 5.935498 2.501994 1.388737 2.805171 0.000000 3.478921 4.598535 5.987069 7.323811 3.847341 4.006865 6.279202 2.568156 1.530666 3.224624 4.501496 4.575350 5.672900 5.674699 0.000000 5.343040 4.271020 4.443984 6.500483 2.986943 4.708104 5.324806 2.568104 3.939058 1.531604 4.246624 5.026340 5.251205 6.384003 4.554980 0.000000 4.348254 4.458831 4.752140 4.044063 4.251471 3.738444 3.719779 5.291931 5.438316 6.625727 2.894581 2.409174 2.437820 1.415416 6.619514 7.067102 0.000000 4.942960 4.835140 3.549802 2.667864 3.720043 4.204749 2.420699 4.980281 5.216891 6.126070 2.470055 2.729505 1.398244 2.399134 6.590116 6.555215 1.380131 0.000000 3.050290 3.571146 6.523586 6.372454 4.989898 2.848009 5.763120 5.476844 5.557467 6.953479 3.879850 2.537536 4.312354 1.507538 6.247951 7.373118 2.522014 3.777711 0.000000 5.453247 5.680888 6.056825 4.952681 5.759507 4.979417 4.922512 6.773467 6.822605 8.129418 4.402691 3.804193 3.814874 2.546912 7.926368 8.558188 1.508248 2.509972 2.932181 0.000000 2.672165 2.354054 4.706421 6.239703 2.111806 2.328676 5.038575 1.090587 2.161324 2.123135 2.906036 3.043556 4.303501 4.390709 2.697035 2.720374 5.406580 5.334960 5.127451 6.840803 0.000000 4.273081 4.998994 4.175784 5.493078 2.804615 4.329753 4.541382 2.158032 1.096222 2.718161 3.521286 4.194931 4.315523 5.301918 2.176793 4.195820 5.830259 5.388856 6.323895 7.202283 3.049372 0.000000 2.695697 3.863660 4.543381 5.468592 2.610296 2.923190 4.506092 2.156738 1.093644 3.479619 2.742760 2.853749 3.734983 3.832866 2.145092 4.716086 4.583689 4.516592 4.672035 5.892434 2.582471 1.756715 0.000000 4.930943 4.759023 5.154089 7.089546 3.363998 4.780132 5.935476 2.139521 2.717483 1.092728 4.627548 5.253447 5.757438 6.623420 2.827429 2.157182 7.425173 7.026691 7.505179 8.910286 2.474166 2.904945 3.759501 0.000000 5.420685 5.114676 3.632593 5.649918 2.646847 5.021304 4.570623 2.156008 2.818902 1.097699 3.955834 4.991498 4.748255 6.312594 3.672373 2.173781 6.802856 6.113127 7.470360 8.297432 3.031626 2.528448 3.717825 1.751899 0.000000 4.642866 4.079914 1.808649 3.667544 1.014093 3.885924 2.470703 2.109408 3.023304 2.482553 1.973218 3.300303 2.523400 4.474962 4.432653 2.955789 4.724256 3.914732 5.823532 6.205732 2.929177 2.987193 3.278636 3.521954 2.314706 0.000000 4.370254 5.170639 6.301337 7.856190 4.273211 4.782279 6.782212 2.867583 2.191566 2.970562 5.165055 5.401054 6.339523 6.593336 1.092944 4.267157 7.519778 7.381698 7.216336 8.879458 3.030366 2.548085 3.073155 2.248308 3.401507 4.711820 0.000000 3.980155 5.437519 6.573005 7.710331 4.638807 4.685604 6.767844 3.511428 2.170935 4.192897 5.130110 5.137338 6.169191 6.073483 1.092801 5.591873 6.950324 6.967261 6.569597 8.154578 3.716583 2.519820 2.467173 3.781393 4.471190 5.181654 1.761955 0.000000 2.810354 4.021443 6.492458 7.781526 4.087133 3.502289 6.699177 2.816082 2.170702 3.641242 4.606350 4.380376 5.898156 5.426861 1.093721 4.730381 6.543990 6.711731 5.776789 7.801715 2.504730 3.082996 2.497658 3.260531 4.324248 4.843422 1.771780 1.765443 0.000000 6.374523 5.324501 5.052406 7.185478 3.969266 5.788150 6.065300 3.510788 4.731592 2.174316 5.260940 6.105597 6.171367 7.462121 5.214261 1.092805 8.099650 7.510278 8.465770 9.592882 3.719432 4.837565 5.607924 2.487832 2.514224 3.767106 4.726745 6.214758 5.471053 0.000000 4.998929 3.747946 5.225982 7.167468 3.389842 4.390478 5.962635 2.820973 4.220839 2.175295 4.499232 4.991610 5.654595 6.323823 4.615260 1.093859 7.172741 6.854016 7.127289 8.627422 2.526019 4.717165 4.923717 2.517998 3.084218 3.635556 4.365212 5.701765 4.538092 1.769158 0.000000 5.512629 4.209793 3.735521 5.755148 2.698465 4.678116 4.614601 2.856718 4.315080 2.185285 3.826124 4.740403 4.639629 6.022840 5.204509 1.092392 6.548953 5.932346 7.117615 8.015623 3.097086 4.520335 4.922913 3.076877 2.541819 2.493663 5.080331 6.211019 5.382710 1.766231 1.763811 0.000000 6.010697 5.883816 3.787535 2.275818 4.567533 5.285335 2.554261 5.885624 6.086726 6.925102 3.425608 3.810302 2.122478 3.388790 7.502338 7.331126 2.138621 1.081292 4.656830 2.716044 6.325852 6.120267 5.410157 7.859644 6.786036 4.576877 8.269694 7.828615 7.700020 8.225505 7.714993 6.633741 0.000000 3.379302 4.414563 7.042249 6.740153 5.570113 3.512309 6.223355 5.957946 5.756897 7.480699 4.462014 3.186222 4.808666 2.142455 6.350151 8.074766 2.892374 4.172413 1.094551 3.019725 5.682963 6.470951 4.767767 7.959337 7.940115 6.390239 7.386415 6.489934 5.915673 9.160071 7.875880 7.886360 4.963835 0.000000 4.037658 4.173432 7.031829 6.695333 5.720761 3.686572 6.196901 6.345934 6.556999 7.772294 4.550204 3.305607 4.785437 2.145073 7.296273 8.045587 2.734532 4.048477 1.092008 2.712201 5.976693 7.300515 5.696827 8.385717 8.286451 6.493367 8.239753 7.651525 6.808747 9.133613 7.771796 7.688802 4.786913 1.759989 0.000000 2.461536 2.988028 6.903095 7.055944 5.015499 2.405475 6.303132 5.259174 5.409264 6.702311 4.120547 2.700165 4.854583 2.185163 5.891264 7.063759 3.446302 4.574909 1.087163 4.003712 4.714042 6.306452 4.633254 7.149135 7.355808 5.942213 6.814483 6.280562 5.260343 8.147967 6.676457 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8.651938 3.530425 2.536147 2.745875 3.921545 1.766149 1.760543 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5147,-2.8047,.2567;.662,-1.9974,-1.7523;.2282,3.2258,-.1048;-1.8209,3.5947,.4823;1.1136,.7462,-.27;.237,-1.9824,-.6064;-.924,2.831,.1411;2.2853,-.0529,.1413;2.2091,-.4101,1.6397;3.538,.7582,-.2169;-.2028,.4294,-.1766;-.708,-.8986,-.2553;-1.224,1.412,.0182;-2.0401,-1.2681,-.1232;3.1949,-1.5053,2.0541;3.7131,.9911,-1.7205;-3.0027,-.2534,.0942;-2.57,1.0561,.1474;-2.4938,-2.7013,-.2362;-4.4665,-.5853,.2419;2.3288,-.9721,-.4439;2.3714,.5025,2.2249;1.1952,-.752,1.866;4.4069,.2213,.1715;3.505,1.7161,.3183;1.2621,1.7492,-.2527;4.2346,-1.2052,1.9007;3.0769,-1.7476,3.1131;3.0144,-2.4197,1.4818;4.6328,1.5458,-1.9224;3.7674,.0395,-2.2571;2.8802,1.5595,-2.1406;-3.2795,1.8568,.304;-2.8192,-3.0661,.7431;-3.351,-2.7733,-.9089;-1.7223,-3.3778,-.5957;-5.0418,.3087,.4857;-4.8809,-1.0063,-.68;-4.6352,-1.3199,1.0349; 0.4117756 0.2994884 0.2048824 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= 554 RedAO= T EigKep= 1.82D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.94D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113536701968 -972.113536702 1 9.682437853309e+02 -5.639651338591e+03 2.013229775198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 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= 820000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.99% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 3.20D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 1.47D+02 2.81D+00. 117 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 1.04D+00 9.14D-02. 117 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 4.49D-03 7.43D-03. 117 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 1.27D-05 2.64D-04. 98 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 1.91D-08 8.52D-06. 36 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 2.06D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 2.36D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 722 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.616 0.935 224.778 -7.971 0.250 143.629 365.886 -4.823 363.046 -26.923 1.006 240.917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29082.200S 2023-02-24T15:22:34.000 -19.18526 -19.18509 -19.16577 -19.16354 -14.57375 -14.56170 -14.35253 -10.27769 -10.25472 -10.25138 -10.23586 -10.22604 -10.21176 -10.21113 -10.19776 -10.19182 -10.18275 -10.17901 -10.16629 -10.16547 -1.26244 -1.24073 -1.08805 -1.06556 -0.97895 -0.90929 -0.85500 -0.83475 -0.80618 -0.76929 -0.76530 -0.73904 -0.71984 -0.68847 -0.67568 -0.63447 -0.62076 -0.61602 -0.59824 -0.57996 -0.55867 -0.55495 -0.54756 -0.54291 -0.53459 -0.52730 -0.51712 -0.48027 -0.47621 -0.46794 -0.46241 -0.45574 -0.44189 -0.42987 -0.42868 -0.41968 -0.41765 -0.40005 -0.39933 -0.39829 -0.39155 -0.37630 -0.36788 -0.35807 -0.35372 -0.34379 -0.34000 -0.33716 -0.33332 -0.32931 -0.32414 -0.31646 -0.30641 -0.28775 -0.23639 -0.10884 -0.10448 -0.03431 -0.02349 -0.01056 0.00336 0.01237 0.01387 0.01807 0.02498 0.03014 0.03686 0.04005 0.04764 0.04842 0.05375 0.05441 0.05754 0.06134 0.06996 0.07191 0.07956 0.08121 0.08591 0.08819 0.09164 0.09643 0.09996 0.10145 0.10506 0.11044 0.11428 0.11967 0.12054 0.12692 0.12744 0.13206 0.13515 0.13998 0.14736 0.15088 0.15530 0.15770 0.16026 0.16062 0.16985 0.17315 0.17758 0.18045 0.18241 0.18382 0.18556 0.18848 0.19113 0.19179 0.19616 0.20095 0.20391 0.20881 0.21087 0.21413 0.21560 0.21977 0.22059 0.22556 0.22886 0.23379 0.23689 0.23937 0.24172 0.24299 0.24479 0.24877 0.25112 0.25437 0.25740 0.25999 0.26391 0.26753 0.27250 0.27586 0.27679 0.28457 0.28622 0.28815 0.29377 0.29597 0.30209 0.30957 0.31105 0.31612 0.32521 0.32595 0.33283 0.33713 0.33849 0.34249 0.34977 0.35613 0.35983 0.36800 0.37127 0.37838 0.38373 0.38809 0.38847 0.39486 0.39900 0.40565 0.41302 0.41793 0.42233 0.42574 0.42868 0.43489 0.44115 0.45088 0.45309 0.46466 0.47755 0.48355 0.49587 0.50152 0.51130 0.51755 0.51897 0.52258 0.53385 0.54474 0.55661 0.55894 0.56034 0.56378 0.57224 0.57770 0.59013 0.59190 0.59718 0.60575 0.61841 0.62310 0.62430 0.63040 0.64139 0.64379 0.65478 0.65687 0.66064 0.66422 0.66599 0.67465 0.67762 0.68034 0.68444 0.69517 0.70209 0.70677 0.71296 0.71695 0.72078 0.73193 0.73572 0.74747 0.75149 0.75777 0.76832 0.77359 0.77842 0.78492 0.78835 0.80055 0.81273 0.81581 0.82418 0.83760 0.85080 0.87360 0.88858 0.89225 0.90287 0.91156 0.92088 0.92454 0.93880 0.94641 0.95561 0.95961 0.96526 0.97305 0.98555 0.98711 1.00019 1.01323 1.02436 1.03699 1.04070 1.05087 1.06050 1.06606 1.07839 1.09166 1.09864 1.12193 1.13162 1.15045 1.16048 1.17080 1.17920 1.18980 1.20091 1.20890 1.21038 1.22405 1.22750 1.23638 1.24898 1.26003 1.27893 1.28645 1.29576 1.31113 1.31619 1.32805 1.34118 1.35434 1.36275 1.37274 1.38645 1.42714 1.43632 1.44927 1.46012 1.46410 1.46968 1.47462 1.48911 1.49726 1.50978 1.51736 1.51997 1.53138 1.53553 1.54386 1.54754 1.55047 1.55635 1.56334 1.56885 1.57463 1.57524 1.58419 1.59455 1.60198 1.61478 1.61901 1.62786 1.63346 1.64886 1.65305 1.66381 1.67197 1.68036 1.68122 1.69004 1.70123 1.70856 1.71284 1.71861 1.72662 1.73911 1.74294 1.75869 1.76750 1.77202 1.77581 1.78214 1.79874 1.80756 1.81476 1.82921 1.84379 1.85252 1.86345 1.87666 1.88800 1.89433 1.91247 1.92335 1.93226 1.94416 1.95088 1.97884 1.99595 2.01112 2.02344 2.03179 2.05562 2.05832 2.06595 2.09353 2.10866 2.12185 2.13987 2.14813 2.15186 2.16135 2.17569 2.18989 2.19642 2.21739 2.22958 2.23703 2.25404 2.25796 2.26535 2.28081 2.28594 2.31003 2.32917 2.33099 2.34137 2.35635 2.37190 2.38543 2.39954 2.41425 2.42023 2.44285 2.44866 2.46080 2.46566 2.48413 2.48760 2.49508 2.51282 2.51713 2.53042 2.54239 2.55386 2.56490 2.57094 2.58618 2.58718 2.59610 2.60288 2.61115 2.61970 2.63611 2.64842 2.65209 2.66205 2.67160 2.67491 2.69276 2.69983 2.71190 2.72293 2.74328 2.74556 2.76372 2.77039 2.77860 2.79126 2.79617 2.79982 2.80475 2.81184 2.82717 2.83364 2.85003 2.86672 2.87865 2.88559 2.88969 2.90111 2.91523 2.92144 2.92910 2.94185 2.95494 2.96575 2.98015 2.99163 3.02604 3.03990 3.06966 3.08715 3.12253 3.13464 3.15303 3.16549 3.17066 3.18241 3.20693 3.26308 3.27638 3.30674 3.33730 3.34427 3.35047 3.35878 3.37191 3.39285 3.43008 3.45060 3.49578 3.56077 3.56120 3.58434 3.62890 3.67457 3.71619 3.74897 3.75638 3.78398 3.79119 3.79829 3.80987 3.81418 3.81595 3.82164 3.82726 3.83605 3.84182 3.85088 3.86689 3.93306 3.99787 4.02782 4.05789 4.12593 4.16622 4.25748 4.27153 4.35119 4.35652 4.52687 4.54454 4.68158 4.74097 4.81955 4.85160 5.00208 5.03452 5.06589 5.08375 5.10735 5.11546 5.14566 5.21100 5.25298 5.69475 5.75470 6.24384 6.24710 23.54857 23.81875 23.85088 23.88847 23.89753 23.90744 23.92663 23.94414 23.98014 23.99221 23.99510 24.04606 24.13977 35.39432 35.41451 35.68345 49.89617 49.90019 49.97439 50.00258 1-A. Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.117202 0.132951 -0.061681 0.015001 0.062039 -0.348771 -0.261824 -0.264880 -0.168673 -0.346709 -0.070981 0.003459 -0.570290 0.075396 -0.608952 -0.463928 0.710770 -0.204118 -0.626418 -0.269470 0.177866 0.142866 0.163589 0.145786 0.157370 0.354570 0.130131 0.144938 0.156843 0.146024 0.142801 0.145805 0.157032 0.189794 0.161521 0.160163 0.151421 0.164811 0.156547 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C 0.117202 0.132951 -0.061681 0.015001 0.416609 -0.348771 -0.261824 -0.087014 0.137782 -0.043553 -0.070981 0.003459 -0.570290 0.075396 -0.177040 -0.029299 0.710770 -0.047086 -0.114939 0.203310 0.00000 -6.17762013e-01 -1.05059860e+00 3.76944229e-01 2.49616036e+02 9.35497767e-01 2.24777940e+02 -7.97134324e+00 2.50450257e-01 1.43629475e+02 -2.8194 -2.5474 -1.9248 -0.0005 0.0008 0.0008 29.1868 34.2685 51.7408 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 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 29.1806 34.2663 51.7407 68.4890 78.4746 85.2478 96.4318 104.1245 112.5182 141.5504 151.7299 175.3004 194.9929 198.7022 224.0563 228.7407 238.5168 254.0489 289.7051 310.8594 344.1024 345.3077 361.4079 390.1088 406.2933 417.2418 452.2500 469.1038 512.9490 545.2692 571.4189 617.8207 654.1313 664.3725 708.5265 729.8426 752.0882 759.8968 777.0503 781.9414 808.3148 815.7269 877.6220 910.7890 924.4543 933.8523 949.1016 1003.2564 1030.7526 1036.5643 1042.5027 1047.1389 1053.3628 1066.5357 1079.4829 1097.8164 1134.9725 1157.0950 1187.4890 1205.3112 1241.7801 1277.8819 1285.4951 1308.3741 1328.5790 1349.9719 1356.4171 1363.0167 1387.3686 1399.5899 1415.8848 1418.4397 1423.0256 1425.1455 1428.1519 1446.5726 1468.1109 1475.7287 1490.2898 1493.5047 1496.2569 1496.9555 1501.3548 1504.2647 1506.0094 1506.6223 1509.5824 1525.0439 1575.6356 1591.0008 1614.8431 1660.4351 3008.4782 3019.7485 3020.3289 3026.6534 3028.2056 3037.0870 3060.4831 3067.9076 3068.5103 3087.6917 3090.2350 3091.7829 3094.0598 3096.9144 3102.3367 3110.5977 3150.6085 3212.3321 3498.2159 4.1334 4.4792 7.7590 2.8304 1.6572 6.2166 3.6255 2.1541 2.3333 2.2705 2.3539 2.8470 1.2885 2.8501 2.0462 2.4692 2.0021 2.8768 2.1743 5.5793 4.0815 4.5267 3.0520 6.8809 3.4759 4.4678 5.0782 2.6987 4.4507 3.8609 5.4852 3.7381 4.4032 6.2466 1.4109 6.1942 8.4183 3.4817 4.2029 1.5284 4.6105 1.6370 1.6795 3.6815 1.3420 3.1961 3.2365 2.3556 1.4814 1.9130 1.4615 1.8095 2.3918 1.5543 1.7270 3.9197 2.3147 2.1733 2.1965 4.1008 2.2993 4.5667 1.2818 1.3838 2.3957 1.2654 4.7280 1.3156 1.4459 7.1922 1.2808 1.2264 1.3030 1.3772 1.2876 2.5938 1.9926 1.2534 1.0831 1.2407 1.1600 1.1216 1.0502 1.0572 1.2043 1.2400 1.0775 1.9015 6.5073 9.0876 1.9557 6.8415 1.0697 1.0645 1.0393 1.0354 1.0358 1.0441 1.0970 1.0993 1.0909 1.0933 1.0960 1.1014 1.1000 1.0977 1.1001 1.0997 1.0976 1.0907 1.0764 0.0021 0.0031 0.0122 0.0078 0.0060 0.0266 0.0199 0.0138 0.0174 0.0268 0.0319 0.0515 0.0289 0.0663 0.0605 0.0761 0.0671 0.1094 0.1075 0.3177 0.2847 0.3180 0.2349 0.6170 0.3381 0.4583 0.6119 0.3499 0.6900 0.6763 1.0552 0.8407 1.1101 1.6245 0.4173 1.9440 2.8055 1.1845 1.4952 0.5506 1.7748 0.6418 0.7622 1.7993 0.6757 1.6422 1.7177 1.3969 0.9273 1.2110 0.9358 1.1690 1.5636 1.0417 1.1857 2.7833 1.7568 1.7144 1.8249 3.5101 2.0890 4.3938 1.2480 1.3957 2.4914 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/gas #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 pendimethalin CONF1 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 16 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 574 A 554 A 554 872 574 75 75 1686.1088516908 39 39 39 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 -0.0446103309 0.000000 2.170196 0.000000 6.048149 5.494026 0.000000 6.816007 6.513779 2.163241 0.000000 3.639357 3.150940 2.638134 4.158236 0.000000 1.224061 1.222268 5.232301 6.043492 2.885571 0.000000 5.817647 5.423475 1.242507 1.226384 2.944020 5.007575 0.000000 3.274292 3.162595 3.878387 5.502867 1.476660 2.911594 4.314663 0.000000 3.243139 4.051988 4.492977 5.798158 2.486721 3.377285 4.750470 1.542204 0.000000 4.696746 4.268762 4.129922 6.103453 2.425043 4.308022 4.932948 1.534774 2.564686 0.000000 3.340967 3.019934 2.830357 3.615428 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0.4117756 0.2994884 0.2048824 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= 554 RedAO= T EigKep= 1.82D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.94D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113536701967 -972.113536701939 0.000000000027 -972.113536701882 0.000000000057 -972.113536702 3 9.682437848027e+02 -5.639651336786e+03 2.013229773922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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. PT496S 2023-02-24T15:23:36.000 -19.18526 -19.18509 -19.16577 -19.16354 -14.57375 -14.56170 -14.35253 -10.27769 -10.25472 -10.25138 -10.23586 -10.22604 -10.21176 -10.21113 -10.19776 -10.19182 -10.18275 -10.17901 -10.16629 -10.16547 -1.26244 -1.24073 -1.08805 -1.06556 -0.97895 -0.90929 -0.85500 -0.83475 -0.80618 -0.76929 -0.76530 -0.73904 -0.71984 -0.68847 -0.67568 -0.63447 -0.62076 -0.61602 -0.59824 -0.57996 -0.55867 -0.55495 -0.54756 -0.54291 -0.53459 -0.52730 -0.51712 -0.48027 -0.47621 -0.46794 -0.46241 -0.45574 -0.44189 -0.42987 -0.42868 -0.41968 -0.41765 -0.40005 -0.39933 -0.39829 -0.39155 -0.37630 -0.36788 -0.35807 -0.35372 -0.34379 -0.34000 -0.33716 -0.33332 -0.32931 -0.32414 -0.31646 -0.30641 -0.28775 -0.23639 -0.10884 -0.10448 -0.03431 -0.02349 -0.01056 0.00336 0.01237 0.01387 0.01807 0.02498 0.03014 0.03686 0.04005 0.04764 0.04842 0.05375 0.05441 0.05754 0.06134 0.06996 0.07191 0.07956 0.08121 0.08591 0.08819 0.09164 0.09643 0.09996 0.10145 0.10506 0.11044 0.11428 0.11967 0.12054 0.12692 0.12744 0.13206 0.13515 0.13998 0.14736 0.15088 0.15530 0.15770 0.16026 0.16062 0.16985 0.17315 0.17758 0.18045 0.18241 0.18382 0.18556 0.18848 0.19113 0.19179 0.19616 0.20095 0.20391 0.20881 0.21087 0.21413 0.21560 0.21977 0.22059 0.22556 0.22886 0.23379 0.23689 0.23937 0.24172 0.24299 0.24479 0.24877 0.25112 0.25437 0.25740 0.25999 0.26391 0.26753 0.27250 0.27586 0.27679 0.28457 0.28622 0.28815 0.29377 0.29597 0.30209 0.30957 0.31105 0.31612 0.32521 0.32595 0.33283 0.33713 0.33849 0.34249 0.34977 0.35613 0.35983 0.36800 0.37127 0.37838 0.38373 0.38809 0.38847 0.39486 0.39900 0.40565 0.41302 0.41793 0.42233 0.42574 0.42868 0.43489 0.44115 0.45088 0.45309 0.46466 0.47755 0.48355 0.49587 0.50152 0.51130 0.51755 0.51897 0.52258 0.53385 0.54474 0.55661 0.55894 0.56034 0.56378 0.57224 0.57770 0.59013 0.59190 0.59718 0.60575 0.61841 0.62310 0.62430 0.63040 0.64139 0.64379 0.65478 0.65687 0.66064 0.66422 0.66599 0.67465 0.67762 0.68034 0.68444 0.69517 0.70209 0.70677 0.71296 0.71695 0.72078 0.73193 0.73572 0.74747 0.75149 0.75777 0.76832 0.77359 0.77842 0.78492 0.78835 0.80055 0.81273 0.81581 0.82418 0.83760 0.85080 0.87360 0.88858 0.89225 0.90287 0.91156 0.92088 0.92454 0.93880 0.94641 0.95561 0.95961 0.96526 0.97305 0.98555 0.98711 1.00019 1.01323 1.02436 1.03699 1.04070 1.05087 1.06050 1.06606 1.07839 1.09166 1.09864 1.12193 1.13162 1.15045 1.16048 1.17080 1.17920 1.18980 1.20091 1.20890 1.21038 1.22405 1.22750 1.23638 1.24898 1.26003 1.27893 1.28645 1.29576 1.31113 1.31619 1.32805 1.34118 1.35434 1.36275 1.37274 1.38645 1.42714 1.43632 1.44927 1.46012 1.46410 1.46968 1.47462 1.48911 1.49726 1.50978 1.51736 1.51997 1.53138 1.53553 1.54386 1.54754 1.55047 1.55635 1.56334 1.56885 1.57463 1.57524 1.58419 1.59455 1.60198 1.61478 1.61901 1.62786 1.63346 1.64886 1.65305 1.66381 1.67197 1.68036 1.68122 1.69004 1.70123 1.70856 1.71284 1.71861 1.72662 1.73911 1.74294 1.75869 1.76750 1.77202 1.77581 1.78214 1.79874 1.80756 1.81476 1.82921 1.84379 1.85252 1.86345 1.87666 1.88800 1.89433 1.91247 1.92335 1.93226 1.94416 1.95088 1.97884 1.99595 2.01112 2.02344 2.03179 2.05562 2.05832 2.06595 2.09353 2.10866 2.12185 2.13987 2.14813 2.15186 2.16135 2.17569 2.18989 2.19642 2.21739 2.22958 2.23703 2.25404 2.25796 2.26535 2.28081 2.28594 2.31003 2.32917 2.33099 2.34137 2.35635 2.37190 2.38543 2.39954 2.41425 2.42023 2.44285 2.44866 2.46080 2.46566 2.48413 2.48760 2.49508 2.51282 2.51713 2.53042 2.54239 2.55386 2.56490 2.57094 2.58618 2.58718 2.59610 2.60288 2.61115 2.61970 2.63611 2.64842 2.65209 2.66205 2.67160 2.67491 2.69276 2.69983 2.71190 2.72293 2.74328 2.74556 2.76372 2.77039 2.77860 2.79126 2.79617 2.79982 2.80475 2.81184 2.82717 2.83364 2.85003 2.86672 2.87865 2.88559 2.88969 2.90111 2.91523 2.92144 2.92910 2.94185 2.95494 2.96575 2.98015 2.99163 3.02604 3.03990 3.06966 3.08715 3.12253 3.13464 3.15303 3.16549 3.17066 3.18241 3.20693 3.26308 3.27638 3.30674 3.33730 3.34427 3.35047 3.35878 3.37191 3.39285 3.43008 3.45060 3.49578 3.56077 3.56120 3.58434 3.62890 3.67457 3.71619 3.74897 3.75638 3.78398 3.79119 3.79829 3.80987 3.81418 3.81595 3.82164 3.82726 3.83605 3.84182 3.85088 3.86689 3.93306 3.99787 4.02782 4.05789 4.12593 4.16622 4.25748 4.27153 4.35119 4.35652 4.52687 4.54454 4.68158 4.74097 4.81955 4.85160 5.00208 5.03452 5.06589 5.08375 5.10735 5.11546 5.14566 5.21100 5.25298 5.69475 5.75470 6.24384 6.24710 23.54857 23.81875 23.85088 23.88847 23.89753 23.90744 23.92663 23.94414 23.98014 23.99221 23.99510 24.04606 24.13977 35.39432 35.41451 35.68345 49.89617 49.90019 49.97439 50.00258 1-A. Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.117202 0.132951 -0.061682 0.015002 0.062039 -0.348771 -0.261824 -0.264880 -0.168673 -0.346709 -0.070981 0.003459 -0.570290 0.075396 -0.608952 -0.463928 0.710770 -0.204118 -0.626418 -0.269470 0.177866 0.142866 0.163589 0.145786 0.157370 0.354570 0.130131 0.144938 0.156843 0.146024 0.142801 0.145805 0.157032 0.189794 0.161521 0.160163 0.151421 0.164811 0.156547 -0.00000 -1.5702 -2.6704 0.9581 3.2426 -102.8580 -141.8845 -124.1922 11.2762 2.4512 -2.8999 20.1202 -18.9063 -1.2139 11.2762 2.4512 -2.8999 -22.0355 -60.2987 6.0078 -3.5678 -12.1204 -1.5176 -0.1689 7.3800 -7.4095 -0.3224 -4025.4963 -2879.1702 -771.4223 29.4318 -19.5167 109.8539 -10.4156 4.7480 -0.8730 -1129.9963 -845.3294 -551.9514 -0.1787 18.1846 2.8024 (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)|(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)|(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)|(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) GINC-GALAPAGAR APULGAR 2023-02-24T00:00:00.000 0 Wavefunction pendimethalin CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1135367 RMSD=1.073e-09 Dipole=-0.5613835,1.1194244,-0.2433334 Quadrupole=14.2060962,-12.4283598,-1.7777364,-9.3315306,-2.8633984,-3.7869013 PG=C01 [X(C13H19N3O4)] 0 0.6810137706 2.7978649764 0.0897182113 0 0.7504239546 1.7272070777 1.9761504551 0 0.1124427826 -3.2071279757 -0.354007815 0 -1.9389932983 -3.3969719151 -1.0136895864 0 1.1064500514 -0.8160316772 0.1503340488 0 0.3486315673 1.8834088027 0.8324274151 0 -1.015290631 -2.7287190799 -0.5617736337 0 2.3215175122 -0.0268926579 -0.1349651434 0 2.2922615917 0.5274911967 -1.573782672 0 3.5283862081 -0.9371355478 0.130471154 0 -0.1919419824 -0.4270281578 0.0810989403 0 -0.6374797428 0.9017659057 0.3276611732 0 -1.2526761951 -1.3254265866 -0.2564557197 0 -1.9484170137 1.34880112 0.2266975936 0 3.3352430658 1.6191411653 -1.8256327475 0 3.6620550938 -1.3738801487 1.5923865394 0 -2.951613248 0.4187742354 -0.1366906378 0 -2.5781234799 -0.8915411301 -0.3565528776 0 -2.3384116664 2.7747801524 0.521925731 0 -4.3954713468 0.8370004615 -0.2598689587 0 2.3950616631 0.8042650575 0.5672801558 0 2.4246855961 -0.3069528292 -2.2722592947 0 1.2998777779 0.9443798206 -1.7672643415 0 4.4286270295 -0.3961267663 -0.1710753738 0 3.4626549084 -1.8136251161 -0.5270917634 0 1.2093764539 -1.8140164333 0.0026268587 0 4.3568219804 1.2520458995 -1.6985769145 0 3.249988837 2.0039974706 -2.8448640293 0 3.1850701615 2.4579543272 -1.1400184861 0 4.5511853501 -1.993675461 1.7321129344 0 3.7487140261 -0.5047957316 2.2509537057 0 2.7956591489 -1.9519791932 1.9217481522 0 -3.3201451596 -1.629833713 -0.6276991425 0 -2.626877688 3.2803051055 -0.4050447971 0 -3.204968349 2.7986850822 1.1859967798 0 -1.5444158226 3.3603277987 0.9786831492 0 -5.005922873 0.0113976801 -0.6279317394 0 -4.8089711149 1.1524689767 0.703700048 0 -4.5143463801 1.6767187131 -0.9509514517 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.681,2.7979,.0897;.7504,1.7272,1.9762;.1124,-3.2071,-.354;-1.939,-3.397,-1.0137;1.1064,-.816,.1503;.3486,1.8834,.8324;-1.0153,-2.7287,-.5618;2.3215,-.0269,-.135;2.2923,.5275,-1.5738;3.5284,-.9371,.1305;-.1919,-.427,.0811;-.6375,.9018,.3277;-1.2527,-1.3254,-.2565;-1.9484,1.3488,.2267;3.3352,1.6191,-1.8256;3.6621,-1.3739,1.5924;-2.9516,.4188,-.1367;-2.5781,-.8915,-.3566;-2.3384,2.7748,.5219;-4.3955,.837,-.2599;2.3951,.8043,.5673;2.4247,-.307,-2.2723;1.2999,.9444,-1.7673;4.4286,-.3961,-.1711;3.4627,-1.8136,-.5271;1.2094,-1.814,.0026;4.3568,1.252,-1.6986;3.25,2.004,-2.8449;3.1851,2.458,-1.14;4.5512,-1.9937,1.7321;3.7487,-.5048,2.251;2.7957,-1.952,1.9217;-3.3201,-1.6298,-.6277;-2.6269,3.2803,-.405;-3.205,2.7987,1.186;-1.5444,3.3603,.9787;-5.0059,.0114,-.6279;-4.809,1.1525,.7037;-4.5143,1.6767,-.951; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/gas #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 pendimethalin CONF1 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 16 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 574 A 554 A 554 872 574 75 75 1686.1088516908 39 39 39 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 -0.0446103309 0.000000 2.170196 0.000000 6.048149 5.494026 0.000000 6.816007 6.513779 2.163241 0.000000 3.639357 3.150940 2.638134 4.158236 0.000000 1.224061 1.222268 5.232301 6.043492 2.885571 0.000000 5.817647 5.423475 1.242507 1.226384 2.944020 5.007575 0.000000 3.274292 3.162595 3.878387 5.502867 1.476660 2.911594 4.314663 0.000000 3.243139 4.051988 4.492977 5.798158 2.486721 3.377285 4.750470 1.542204 0.000000 4.696746 4.268762 4.129922 6.103453 2.425043 4.308022 4.932948 1.534774 2.564686 0.000000 3.340967 3.019934 2.830357 3.615428 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6.592951 9.407263 8.873126 6.746262 9.475896 8.846708 8.307123 9.928161 8.852937 8.303712 3.424972 3.243229 2.348502 3.950643 1.764675 0.000000 5.415878 6.023976 6.753923 5.690230 6.246598 5.183794 5.639391 7.092049 6.930985 8.525682 4.916712 4.155177 4.487058 2.842249 7.898382 9.090009 2.165082 3.270814 2.847771 1.094008 7.127841 7.336959 5.916747 9.213125 8.717494 6.771672 8.912739 7.998682 7.741259 10.141720 9.126301 8.651938 3.530425 2.536147 2.745875 3.921545 1.766149 1.760543 0.000000 C13H19N3O4 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 0 262.15679999999986 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0.4117756 0.2994884 0.2048824 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= 554 RedAO= T EigKep= 1.82D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.94D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113536701965 -972.113536701896 0.000000000069 -972.113536702011 -0.000000000116 -972.113536702 3 9.682437848027e+02 -5.639651336787e+03 2.013229773922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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 2.6689 464.55 0.0135 0.000 75 76 0.49516 75 77 0.49131 -972.015455050 2 Singlet-A 3.0615 404.98 0.1016 0.000 75 76 0.49592 75 77 -0.49054 3 Singlet-A 3.6910 335.91 0.0072 0.000 67 77 0.11968 69 77 0.12094 70 77 0.10949 74 76 0.37576 74 77 0.49571 75 77 -0.11487 4 Singlet-A 3.7750 328.44 0.0023 0.000 73 76 0.51615 73 77 -0.37100 74 76 -0.21025 74 77 0.14634 5 Singlet-A 4.3156 287.29 0.0047 0.000 67 76 -0.11021 67 77 -0.12616 68 76 0.26945 68 77 0.36624 69 77 -0.12064 70 76 0.10504 70 77 0.12879 71 76 0.20791 71 77 0.20348 72 76 0.21843 72 77 0.21980 74 77 -0.10929 6 Singlet-A 4.3657 284.00 0.0280 0.000 68 76 -0.12475 69 76 0.16002 69 77 -0.12050 71 76 0.43285 71 77 -0.30399 72 76 0.11367 73 76 -0.15169 74 76 -0.22481 74 77 0.17879 7 Singlet-A 4.4432 279.04 0.0808 0.000 68 76 -0.14004 71 76 0.18701 71 77 -0.20645 72 76 0.10302 72 77 -0.11454 73 76 0.16278 74 76 0.43493 74 77 -0.34118 75 78 -0.11840 8 Singlet-A 4.6636 265.85 0.0039 0.000 66 77 -0.10155 67 76 0.21588 67 77 0.26858 69 76 0.21455 69 77 0.26587 70 76 0.17726 70 77 0.19896 72 76 0.11260 72 77 0.13007 74 76 -0.20597 74 77 -0.21334 9 Singlet-A 4.8627 254.97 0.0030 0.000 72 76 -0.24460 73 76 0.33902 73 77 0.43683 75 78 -0.26741 75 79 0.14203 10 Singlet-A 4.8897 253.56 0.0161 0.000 72 76 0.12160 72 77 -0.15450 73 76 0.18389 73 77 0.29852 75 78 0.49251 75 79 -0.26606 PT11205.200S 2023-02-24T15:46:59.000 -19.18526 -19.18509 -19.16577 -19.16354 -14.57375 -14.56170 -14.35253 -10.27769 -10.25472 -10.25138 -10.23586 -10.22604 -10.21176 -10.21113 -10.19776 -10.19182 -10.18275 -10.17901 -10.16629 -10.16547 -1.26244 -1.24073 -1.08805 -1.06556 -0.97895 -0.90929 -0.85500 -0.83475 -0.80618 -0.76929 -0.76530 -0.73904 -0.71984 -0.68847 -0.67568 -0.63447 -0.62076 -0.61602 -0.59824 -0.57996 -0.55867 -0.55495 -0.54756 -0.54291 -0.53459 -0.52730 -0.51712 -0.48027 -0.47621 -0.46794 -0.46241 -0.45574 -0.44189 -0.42987 -0.42868 -0.41968 -0.41765 -0.40005 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0.38847 0.39486 0.39900 0.40565 0.41302 0.41793 0.42233 0.42574 0.42868 0.43489 0.44115 0.45088 0.45309 0.46466 0.47755 0.48355 0.49587 0.50152 0.51130 0.51755 0.51897 0.52258 0.53385 0.54474 0.55661 0.55894 0.56034 0.56378 0.57224 0.57770 0.59013 0.59190 0.59718 0.60575 0.61841 0.62310 0.62430 0.63040 0.64139 0.64379 0.65478 0.65687 0.66064 0.66422 0.66599 0.67465 0.67762 0.68034 0.68444 0.69517 0.70209 0.70677 0.71296 0.71695 0.72078 0.73193 0.73572 0.74747 0.75149 0.75777 0.76832 0.77359 0.77842 0.78492 0.78835 0.80055 0.81273 0.81581 0.82418 0.83760 0.85080 0.87360 0.88858 0.89225 0.90287 0.91156 0.92088 0.92454 0.93880 0.94641 0.95561 0.95961 0.96526 0.97305 0.98555 0.98711 1.00019 1.01323 1.02436 1.03699 1.04070 1.05087 1.06050 1.06606 1.07839 1.09166 1.09864 1.12193 1.13162 1.15045 1.16048 1.17080 1.17920 1.18980 1.20091 1.20890 1.21038 1.22405 1.22750 1.23638 1.24898 1.26003 1.27893 1.28645 1.29576 1.31113 1.31619 1.32805 1.34118 1.35434 1.36275 1.37274 1.38645 1.42714 1.43632 1.44927 1.46012 1.46410 1.46968 1.47462 1.48911 1.49726 1.50978 1.51736 1.51997 1.53138 1.53553 1.54386 1.54754 1.55047 1.55635 1.56334 1.56885 1.57463 1.57524 1.58419 1.59455 1.60198 1.61478 1.61901 1.62786 1.63346 1.64886 1.65305 1.66381 1.67197 1.68036 1.68122 1.69004 1.70123 1.70856 1.71284 1.71861 1.72662 1.73911 1.74294 1.75869 1.76750 1.77202 1.77581 1.78214 1.79874 1.80756 1.81476 1.82921 1.84379 1.85252 1.86345 1.87666 1.88800 1.89433 1.91247 1.92335 1.93226 1.94416 1.95088 1.97884 1.99595 2.01112 2.02344 2.03179 2.05562 2.05832 2.06595 2.09353 2.10866 2.12185 2.13987 2.14813 2.15186 2.16135 2.17569 2.18989 2.19642 2.21739 2.22958 2.23703 2.25404 2.25796 2.26535 2.28081 2.28594 2.31003 2.32917 2.33099 2.34137 2.35635 2.37190 2.38543 2.39954 2.41425 2.42023 2.44285 2.44866 2.46080 2.46566 2.48413 2.48760 2.49508 2.51282 2.51713 2.53042 2.54239 2.55386 2.56490 2.57094 2.58618 2.58718 2.59610 2.60288 2.61115 2.61970 2.63611 2.64842 2.65209 2.66205 2.67160 2.67491 2.69276 2.69983 2.71190 2.72293 2.74328 2.74556 2.76372 2.77039 2.77860 2.79126 2.79617 2.79982 2.80475 2.81184 2.82717 2.83364 2.85003 2.86672 2.87865 2.88559 2.88969 2.90111 2.91523 2.92144 2.92910 2.94185 2.95494 2.96575 2.98015 2.99163 3.02604 3.03990 3.06966 3.08715 3.12253 3.13464 3.15303 3.16549 3.17066 3.18241 3.20693 3.26308 3.27638 3.30674 3.33730 3.34427 3.35047 3.35878 3.37191 3.39285 3.43008 3.45060 3.49578 3.56077 3.56120 3.58434 3.62890 3.67457 3.71619 3.74897 3.75638 3.78398 3.79119 3.79829 3.80987 3.81418 3.81595 3.82164 3.82726 3.83605 3.84182 3.85088 3.86689 3.93306 3.99787 4.02782 4.05789 4.12593 4.16622 4.25748 4.27153 4.35119 4.35652 4.52687 4.54454 4.68158 4.74097 4.81955 4.85160 5.00208 5.03452 5.06589 5.08375 5.10735 5.11546 5.14566 5.21100 5.25298 5.69475 5.75470 6.24384 6.24710 23.54857 23.81875 23.85088 23.88847 23.89753 23.90744 23.92663 23.94414 23.98014 23.99221 23.99510 24.04606 24.13977 35.39432 35.41451 35.68345 49.89617 49.90019 49.97439 50.00258 1-A. Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.117202 0.132951 -0.061682 0.015002 0.062039 -0.348771 -0.261824 -0.264880 -0.168673 -0.346709 -0.070981 0.003459 -0.570290 0.075396 -0.608952 -0.463928 0.710770 -0.204118 -0.626418 -0.269470 0.177866 0.142866 0.163589 0.145786 0.157370 0.354570 0.130131 0.144938 0.156843 0.146024 0.142801 0.145805 0.157032 0.189794 0.161521 0.160163 0.151421 0.164811 0.156547 -0.00000 -1.5702 -2.6704 0.9581 3.2426 -102.8580 -141.8845 -124.1922 11.2762 2.4512 -2.8999 20.1202 -18.9063 -1.2139 11.2762 2.4512 -2.8999 -22.0355 -60.2987 6.0078 -3.5678 -12.1204 -1.5176 -0.1689 7.3800 -7.4095 -0.3224 -4025.4963 -2879.1702 -771.4223 29.4318 -19.5167 109.8539 -10.4156 4.7480 -0.8730 -1129.9963 -845.3294 -551.9514 -0.1787 18.1846 2.8024 (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)|(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)|(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)|(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) GINC-GALAPAGAR APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum pendimethalinCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1135367 RMSD=1.069e-09 PG=C01 [X(C13H19N3O4)] 0 0.6810137706 2.7978649764 0.0897182113 0 0.7504239546 1.7272070777 1.9761504551 0 0.1124427826 -3.2071279757 -0.354007815 0 -1.9389932983 -3.3969719151 -1.0136895864 0 1.1064500514 -0.8160316772 0.1503340488 0 0.3486315673 1.8834088027 0.8324274151 0 -1.015290631 -2.7287190799 -0.5617736337 0 2.3215175122 -0.0268926579 -0.1349651434 0 2.2922615917 0.5274911967 -1.573782672 0 3.5283862081 -0.9371355478 0.130471154 0 -0.1919419824 -0.4270281578 0.0810989403 0 -0.6374797428 0.9017659057 0.3276611732 0 -1.2526761951 -1.3254265866 -0.2564557197 0 -1.9484170137 1.34880112 0.2266975936 0 3.3352430658 1.6191411653 -1.8256327475 0 3.6620550938 -1.3738801487 1.5923865394 0 -2.951613248 0.4187742354 -0.1366906378 0 -2.5781234799 -0.8915411301 -0.3565528776 0 -2.3384116664 2.7747801524 0.521925731 0 -4.3954713468 0.8370004615 -0.2598689587 0 2.3950616631 0.8042650575 0.5672801558 0 2.4246855961 -0.3069528292 -2.2722592947 0 1.2998777779 0.9443798206 -1.7672643415 0 4.4286270295 -0.3961267663 -0.1710753738 0 3.4626549084 -1.8136251161 -0.5270917634 0 1.2093764539 -1.8140164333 0.0026268587 0 4.3568219804 1.2520458995 -1.6985769145 0 3.249988837 2.0039974706 -2.8448640293 0 3.1850701615 2.4579543272 -1.1400184861 0 4.5511853501 -1.993675461 1.7321129344 0 3.7487140261 -0.5047957316 2.2509537057 0 2.7956591489 -1.9519791932 1.9217481522 0 -3.3201451596 -1.629833713 -0.6276991425 0 -2.626877688 3.2803051055 -0.4050447971 0 -3.204968349 2.7986850822 1.1859967798 0 -1.5444158226 3.3603277987 0.9786831492 0 -5.005922873 0.0113976801 -0.6279317394 0 -4.8089711149 1.1524689767 0.703700048 0 -4.5143463801 1.6767187131 -0.9509514517 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.681,2.7979,.0897;.7504,1.7272,1.9762;.1124,-3.2071,-.354;-1.939,-3.397,-1.0137;1.1064,-.816,.1503;.3486,1.8834,.8324;-1.0153,-2.7287,-.5618;2.3215,-.0269,-.135;2.2923,.5275,-1.5738;3.5284,-.9371,.1305;-.1919,-.427,.0811;-.6375,.9018,.3277;-1.2527,-1.3254,-.2565;-1.9484,1.3488,.2267;3.3352,1.6191,-1.8256;3.6621,-1.3739,1.5924;-2.9516,.4188,-.1367;-2.5781,-.8915,-.3566;-2.3384,2.7748,.5219;-4.3955,.837,-.2599;2.3951,.8043,.5673;2.4247,-.307,-2.2723;1.2999,.9444,-1.7673;4.4286,-.3961,-.1711;3.4627,-1.8136,-.5271;1.2094,-1.814,.0026;4.3568,1.252,-1.6986;3.25,2.004,-2.8449;3.1851,2.458,-1.14;4.5512,-1.9937,1.7321;3.7487,-.5048,2.251;2.7957,-1.952,1.9217;-3.3201,-1.6298,-.6277;-2.6269,3.2803,-.405;-3.205,2.7987,1.186;-1.5444,3.3603,.9787;-5.0059,.0114,-.6279;-4.809,1.1525,.7037;-4.5143,1.6767,-.951; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/gas #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 pendimethalin CONF1 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 16 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1071 A 951 A 951 1369 1071 75 75 1686.1088516908 39 39 39 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 -0.0446103309 0.000000 2.170196 0.000000 6.048149 5.494026 0.000000 6.816007 6.513779 2.163241 0.000000 3.639357 3.150940 2.638134 4.158236 0.000000 1.224061 1.222268 5.232301 6.043492 2.885571 0.000000 5.817647 5.423475 1.242507 1.226384 2.944020 5.007575 0.000000 3.274292 3.162595 3.878387 5.502867 1.476660 2.911594 4.314663 0.000000 3.243139 4.051988 4.492977 5.798158 2.486721 3.377285 4.750470 1.542204 0.000000 4.696746 4.268762 4.129922 6.103453 2.425043 4.308022 4.932948 1.534774 2.564686 0.000000 3.340967 3.019934 2.830357 3.615428 1.357181 2.488942 2.527641 2.554265 3.133849 3.755461 0.000000 2.321688 2.307628 4.232029 4.687463 2.454295 1.480144 3.756895 3.135617 3.512685 4.557947 1.423022 0.000000 4.567333 4.279663 2.326772 2.309921 2.447537 3.747863 1.455610 3.804709 4.211323 4.812384 1.430461 2.383285 0.000000 3.005404 3.238444 5.033970 4.905202 3.744936 2.434984 4.256593 4.500630 4.679705 5.935498 2.501994 1.388737 2.805171 0.000000 3.478921 4.598535 5.987069 7.323811 3.847341 4.006865 6.279202 2.568156 1.530666 3.224624 4.501496 4.575350 5.672900 5.674699 0.000000 5.343040 4.271020 4.443984 6.500483 2.986943 4.708104 5.324806 2.568104 3.939058 1.531604 4.246624 5.026340 5.251205 6.384003 4.554980 0.000000 4.348254 4.458831 4.752140 4.044063 4.251471 3.738444 3.719779 5.291931 5.438316 6.625727 2.894581 2.409174 2.437820 1.415416 6.619514 7.067102 0.000000 4.942960 4.835140 3.549802 2.667864 3.720043 4.204749 2.420699 4.980281 5.216891 6.126070 2.470055 2.729505 1.398244 2.399134 6.590116 6.555215 1.380131 0.000000 3.050290 3.571146 6.523586 6.372454 4.989898 2.848009 5.763120 5.476844 5.557467 6.953479 3.879850 2.537536 4.312354 1.507538 6.247951 7.373118 2.522014 3.777711 0.000000 5.453247 5.680888 6.056825 4.952681 5.759507 4.979417 4.922512 6.773467 6.822605 8.129418 4.402691 3.804193 3.814874 2.546912 7.926368 8.558188 1.508248 2.509972 2.932181 0.000000 2.672165 2.354054 4.706421 6.239703 2.111806 2.328676 5.038575 1.090587 2.161324 2.123135 2.906036 3.043556 4.303501 4.390709 2.697035 2.720374 5.406580 5.334960 5.127451 6.840803 0.000000 4.273081 4.998994 4.175784 5.493078 2.804615 4.329753 4.541382 2.158032 1.096222 2.718161 3.521286 4.194931 4.315523 5.301918 2.176793 4.195820 5.830259 5.388856 6.323895 7.202283 3.049372 0.000000 2.695697 3.863660 4.543381 5.468592 2.610296 2.923190 4.506092 2.156738 1.093644 3.479619 2.742760 2.853749 3.734983 3.832866 2.145092 4.716086 4.583689 4.516592 4.672035 5.892434 2.582471 1.756715 0.000000 4.930943 4.759023 5.154089 7.089546 3.363998 4.780132 5.935476 2.139521 2.717483 1.092728 4.627548 5.253447 5.757438 6.623420 2.827429 2.157182 7.425173 7.026691 7.505179 8.910286 2.474166 2.904945 3.759501 0.000000 5.420685 5.114676 3.632593 5.649918 2.646847 5.021304 4.570623 2.156008 2.818902 1.097699 3.955834 4.991498 4.748255 6.312594 3.672373 2.173781 6.802856 6.113127 7.470360 8.297432 3.031626 2.528448 3.717825 1.751899 0.000000 4.642866 4.079914 1.808649 3.667544 1.014093 3.885924 2.470703 2.109408 3.023304 2.482553 1.973218 3.300303 2.523400 4.474962 4.432653 2.955789 4.724256 3.914732 5.823532 6.205732 2.929177 2.987193 3.278636 3.521954 2.314706 0.000000 4.370254 5.170639 6.301337 7.856190 4.273211 4.782279 6.782212 2.867583 2.191566 2.970562 5.165055 5.401054 6.339523 6.593336 1.092944 4.267157 7.519778 7.381698 7.216336 8.879458 3.030366 2.548085 3.073155 2.248308 3.401507 4.711820 0.000000 3.980155 5.437519 6.573005 7.710331 4.638807 4.685604 6.767844 3.511428 2.170935 4.192897 5.130110 5.137338 6.169191 6.073483 1.092801 5.591873 6.950324 6.967261 6.569597 8.154578 3.716583 2.519820 2.467173 3.781393 4.471190 5.181654 1.761955 0.000000 2.810354 4.021443 6.492458 7.781526 4.087133 3.502289 6.699177 2.816082 2.170702 3.641242 4.606350 4.380376 5.898156 5.426861 1.093721 4.730381 6.543990 6.711731 5.776789 7.801715 2.504730 3.082996 2.497658 3.260531 4.324248 4.843422 1.771780 1.765443 0.000000 6.374523 5.324501 5.052406 7.185478 3.969266 5.788150 6.065300 3.510788 4.731592 2.174316 5.260940 6.105597 6.171367 7.462121 5.214261 1.092805 8.099650 7.510278 8.465770 9.592882 3.719432 4.837565 5.607924 2.487832 2.514224 3.767106 4.726745 6.214758 5.471053 0.000000 4.998929 3.747946 5.225982 7.167468 3.389842 4.390478 5.962635 2.820973 4.220839 2.175295 4.499232 4.991610 5.654595 6.323823 4.615260 1.093859 7.172741 6.854016 7.127289 8.627422 2.526019 4.717165 4.923717 2.517998 3.084218 3.635556 4.365212 5.701765 4.538092 1.769158 0.000000 5.512629 4.209793 3.735521 5.755148 2.698465 4.678116 4.614601 2.856718 4.315080 2.185285 3.826124 4.740403 4.639629 6.022840 5.204509 1.092392 6.548953 5.932346 7.117615 8.015623 3.097086 4.520335 4.922913 3.076877 2.541819 2.493663 5.080331 6.211019 5.382710 1.766231 1.763811 0.000000 6.010697 5.883816 3.787535 2.275818 4.567533 5.285335 2.554261 5.885624 6.086726 6.925102 3.425608 3.810302 2.122478 3.388790 7.502338 7.331126 2.138621 1.081292 4.656830 2.716044 6.325852 6.120267 5.410157 7.859644 6.786036 4.576877 8.269694 7.828615 7.700020 8.225505 7.714993 6.633741 0.000000 3.379302 4.414563 7.042249 6.740153 5.570113 3.512309 6.223355 5.957946 5.756897 7.480699 4.462014 3.186222 4.808666 2.142455 6.350151 8.074766 2.892374 4.172413 1.094551 3.019725 5.682963 6.470951 4.767767 7.959337 7.940115 6.390239 7.386415 6.489934 5.915673 9.160071 7.875880 7.886360 4.963835 0.000000 4.037658 4.173432 7.031829 6.695333 5.720761 3.686572 6.196901 6.345934 6.556999 7.772294 4.550204 3.305607 4.785437 2.145073 7.296273 8.045587 2.734532 4.048477 1.092008 2.712201 5.976693 7.300515 5.696827 8.385717 8.286451 6.493367 8.239753 7.651525 6.808747 9.133613 7.771796 7.688802 4.786913 1.759989 0.000000 2.461536 2.988028 6.903095 7.055944 5.015499 2.405475 6.303132 5.259174 5.409264 6.702311 4.120547 2.700165 4.854583 2.185163 5.891264 7.063759 3.446302 4.574909 1.087163 4.003712 4.714042 6.306452 4.633254 7.149135 7.355808 5.942213 6.814483 6.280562 5.260343 8.147967 6.676457 6.924321 5.534925 1.758644 1.765179 0.000000 6.373435 6.546814 6.052405 4.601288 6.217028 5.857331 4.841256 7.344104 7.377295 8.620285 4.885627 4.559518 4.001494 3.444907 8.578716 9.054427 2.151154 2.604449 4.009248 1.090753 7.538683 7.617027 6.475466 9.454392 8.663584 6.508432 9.505077 8.777546 8.563892 10.046315 9.230282 8.439218 2.352762 4.049110 3.781897 5.077261 0.000000 5.764047 5.732044 6.659215 5.646558 6.258867 5.210730 5.572886 7.275859 7.483651 8.614323 4.919289 4.195902 4.439493 2.906690 8.540699 8.884283 2.166643 3.206056 2.961182 1.094974 7.213733 7.956886 6.592951 9.407263 8.873126 6.746262 9.475896 8.846708 8.307123 9.928161 8.852937 8.303712 3.424972 3.243229 2.348502 3.950643 1.764675 0.000000 5.415878 6.023976 6.753923 5.690230 6.246598 5.183794 5.639391 7.092049 6.930985 8.525682 4.916712 4.155177 4.487058 2.842249 7.898382 9.090009 2.165082 3.270814 2.847771 1.094008 7.127841 7.336959 5.916747 9.213125 8.717494 6.771672 8.912739 7.998682 7.741259 10.141720 9.126301 8.651938 3.530425 2.536147 2.745875 3.921545 1.766149 1.760543 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5147,-2.8047,.2567;.662,-1.9974,-1.7523;.2282,3.2258,-.1048;-1.8209,3.5947,.4823;1.1136,.7462,-.27;.237,-1.9824,-.6064;-.924,2.831,.1411;2.2853,-.0529,.1413;2.2091,-.4101,1.6397;3.538,.7582,-.2169;-.2028,.4294,-.1766;-.708,-.8986,-.2553;-1.224,1.412,.0182;-2.0401,-1.2681,-.1232;3.1949,-1.5053,2.0541;3.7131,.9911,-1.7205;-3.0027,-.2534,.0942;-2.57,1.0561,.1474;-2.4938,-2.7013,-.2362;-4.4665,-.5853,.2419;2.3288,-.9721,-.4439;2.3714,.5025,2.2249;1.1952,-.752,1.866;4.4069,.2213,.1715;3.505,1.7161,.3183;1.2621,1.7492,-.2527;4.2346,-1.2052,1.9007;3.0769,-1.7476,3.1131;3.0144,-2.4197,1.4818;4.6328,1.5458,-1.9224;3.7674,.0395,-2.2571;2.8802,1.5595,-2.1406;-3.2795,1.8568,.304;-2.8192,-3.0661,.7431;-3.351,-2.7733,-.9089;-1.7223,-3.3778,-.5957;-5.0418,.3087,.4857;-4.8809,-1.0063,-.68;-4.6352,-1.3199,1.0349; 0.4117756 0.2994884 0.2048824 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= 951 RedAO= T EigKep= 1.15D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 5.49D-07 NBFU= 946 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= 1068 1068 1068 1068 1068 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.118436618416 -972.179027433365 -0.060590814949 -972.178453904361 0.000573529004 -972.179507302771 -0.001053398410 -972.179527428489 -0.000020125718 -972.179530857373 -0.000003428884 -972.179533763045 -0.000002905671 -972.179533910956 -0.000000147912 -972.179533961221 -0.000000050265 -972.179533962433 -0.000000001212 -972.179533962661 -0.000000000227 -972.179533962745 -0.000000000084 -972.179533962770 -0.000000000025 -972.179533963 13 9.679102886321e+02 -5.639803989357e+03 2.013649925403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322308226 LenY= 11321160114 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. 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0.59313 0.59917 0.60840 0.60997 0.61558 0.61941 0.62124 0.62630 0.63009 0.63050 0.63639 0.63947 0.64321 0.64522 0.65045 0.65709 0.66291 0.66605 0.66854 0.67674 0.67866 0.68221 0.68558 0.69384 0.69408 0.69994 0.70893 0.71307 0.71407 0.71659 0.72074 0.72346 0.72657 0.73457 0.73819 0.74155 0.74897 0.75360 0.75778 0.76371 0.77009 0.77305 0.77743 0.78341 0.79081 0.79912 0.80597 0.81173 0.82235 0.82542 0.83378 0.83759 0.84427 0.85058 0.85389 0.86480 0.87940 0.88318 0.88443 0.88943 0.89927 0.90818 0.91019 0.91317 0.91621 0.92827 0.92997 0.93565 0.94164 0.95213 0.96060 0.96215 0.96909 0.97778 0.98503 0.98980 0.99488 1.00933 1.01993 1.03030 1.03431 1.03779 1.04339 1.04900 1.05944 1.06029 1.06328 1.07135 1.07455 1.08024 1.09126 1.09564 1.10006 1.10141 1.10900 1.11045 1.11367 1.11568 1.11880 1.11946 1.12615 1.13391 1.13837 1.14282 1.14550 1.14944 1.15649 1.16427 1.16879 1.17132 1.17747 1.18463 1.18867 1.19188 1.19439 1.20059 1.20458 1.20942 1.21456 1.21736 1.22117 1.23234 1.23272 1.23472 1.23963 1.24266 1.24624 1.25731 1.26144 1.26980 1.27544 1.27706 1.28219 1.28866 1.29184 1.29975 1.30810 1.31342 1.31974 1.32623 1.33185 1.33315 1.33507 1.34542 1.35031 1.35385 1.35818 1.36118 1.36777 1.37586 1.38097 1.38918 1.39232 1.40373 1.40602 1.41009 1.41864 1.42311 1.43046 1.43606 1.44334 1.44641 1.44997 1.45620 1.46424 1.47104 1.47646 1.47990 1.48522 1.49146 1.49674 1.49934 1.50347 1.50843 1.51720 1.52443 1.53033 1.53654 1.53857 1.54797 1.55048 1.56073 1.56440 1.56651 1.57773 1.58548 1.58963 1.59441 1.60259 1.60973 1.62283 1.62741 1.63347 1.64764 1.65037 1.66588 1.66732 1.67092 1.67875 1.68223 1.69614 1.70414 1.71451 1.72876 1.73139 1.73848 1.75716 1.76066 1.76968 1.77867 1.78692 1.79306 1.80724 1.81543 1.82505 1.84699 1.85809 1.86423 1.87066 1.87679 1.89545 1.90583 1.91330 1.91996 1.93043 1.94059 1.94441 1.96093 1.96887 1.98148 1.98688 1.99733 2.01561 2.02422 2.03584 2.03841 2.04746 2.06302 2.06705 2.07689 2.08590 2.09353 2.11181 2.12060 2.12665 2.13242 2.13824 2.14772 2.15183 2.17260 2.17690 2.19141 2.21005 2.21593 2.22348 2.23872 2.25742 2.26646 2.26870 2.29356 2.29985 2.30831 2.31663 2.32896 2.34120 2.35424 2.36536 2.38024 2.39041 2.40357 2.41442 2.41707 2.43414 2.45307 2.47550 2.48048 2.50610 2.51323 2.53153 2.53797 2.55509 2.56616 2.60050 2.61696 2.62840 2.63808 2.64877 2.67128 2.67649 2.68417 2.69978 2.71219 2.72259 2.74235 2.75696 2.76054 2.76954 2.77705 2.78167 2.79321 2.81029 2.82392 2.83317 2.83772 2.85017 2.85764 2.87257 2.87656 2.88496 2.88961 2.90029 2.90545 2.91542 2.92183 2.92954 2.93298 2.94242 2.95350 2.96132 2.96690 2.97471 2.98342 2.98468 2.99087 3.00503 3.01379 3.02813 3.04354 3.05336 3.06032 3.07400 3.08676 3.09117 3.10466 3.10514 3.11422 3.12537 3.14694 3.15189 3.15625 3.16713 3.17691 3.19234 3.19371 3.19917 3.20415 3.20668 3.22516 3.22612 3.23446 3.24134 3.25751 3.26420 3.26922 3.27573 3.27947 3.28244 3.29374 3.29647 3.31196 3.31682 3.32020 3.32928 3.34036 3.34507 3.35248 3.36850 3.37661 3.38413 3.38953 3.39736 3.40239 3.40772 3.41446 3.42520 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4.70793 4.72264 4.73725 4.74490 4.75499 4.76930 4.78272 4.79208 4.79779 4.81804 4.82726 4.84536 4.86287 4.88221 4.89511 4.91223 4.93289 4.94696 4.98757 5.00473 5.02372 5.04127 5.04367 5.05387 5.06708 5.07606 5.09645 5.10420 5.11251 5.12541 5.13854 5.16901 5.18422 5.20027 5.22082 5.26425 5.27920 5.32815 5.35023 5.38259 5.39675 5.40361 5.43968 5.46116 5.46949 5.47790 5.49679 5.50766 5.51755 5.55619 5.58593 5.60101 5.60772 5.63069 5.63917 5.66570 5.67434 5.69952 5.72027 5.73845 5.75783 5.76181 5.76916 5.77566 5.78207 5.81002 5.81780 5.82230 5.82757 5.83708 5.84286 5.85308 5.87583 5.87959 5.89511 5.94205 6.02447 6.20691 6.24542 6.26952 6.32046 6.34205 6.36769 6.41279 6.44792 6.50440 6.52386 6.99715 7.07046 7.12224 7.13059 7.15395 7.16106 7.17153 7.18401 7.20755 7.20960 7.22406 7.23775 7.26320 7.29482 7.30848 7.33139 7.33544 7.34940 7.35938 7.37033 7.39804 7.41873 7.43113 7.43735 7.49064 7.50820 7.54176 7.55604 7.56406 7.60000 7.63057 7.64192 7.66802 7.67099 7.70301 7.72225 7.74241 7.78502 7.79608 7.81564 7.82100 7.85463 7.87956 7.91323 7.93955 7.95146 7.98377 7.99258 8.04494 8.06126 8.07707 8.08264 8.09508 8.11857 8.14001 8.18740 8.19690 8.27917 8.28719 8.32039 8.32817 8.34480 8.39308 8.42538 8.45076 8.48700 8.54681 8.64514 8.76170 8.78189 9.32074 10.33322 10.37786 10.38482 10.42781 10.48271 10.68350 10.76243 10.82439 10.89881 11.13964 11.16677 11.21300 11.27777 11.28954 11.48203 14.30690 14.33380 14.33696 14.35107 14.35818 14.36851 14.37195 14.42517 14.57687 14.58558 14.62125 14.62379 14.66477 14.67670 14.86523 14.87170 15.00634 15.03308 15.44640 15.46169 24.26222 24.28362 24.33104 24.43004 24.43921 24.45586 24.49556 24.51620 24.86664 24.99537 25.24207 25.39661 25.70253 36.11385 36.16326 36.18208 50.33912 50.36935 50.50346 50.51677 1-A. Mulliken charges: 1 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.346814 -0.369344 -0.417630 -0.368842 -0.866705 -0.050759 -0.204312 -0.134170 0.073726 -0.195002 0.422836 0.057051 0.565763 0.633777 -0.610708 -0.529444 0.857438 -0.606598 -0.654734 -0.511911 0.192350 0.131315 0.162491 0.134257 0.166932 0.419998 0.147467 0.138697 0.154799 0.141673 0.157449 0.163171 0.164098 0.177543 0.161614 0.161687 0.140798 0.173655 0.166390 -0.00000 -1.4590 -2.5592 0.9225 3.0869 -103.0558 -140.5013 -123.5867 10.9691 2.3345 -2.8328 19.3254 -18.1200 -1.2054 10.9691 2.3345 -2.8328 -20.6559 -56.1374 5.3378 -3.3745 -11.1740 -1.6519 -0.2295 7.1293 -7.0016 -0.3716 -4033.3330 -2847.3000 -769.4212 26.1466 -19.0029 103.2294 -9.2561 3.8888 0.8874 -1126.2455 -843.9536 -549.5499 0.9074 16.8205 1.9809 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-GALAPAGAR APULGAR 2023-02-24T00:00:00.000 0 Single Point pendimethalin CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.179534 RMSD=3.257e-09 Dipole=-0.5199827,1.0721799,-0.2346096 Quadrupole=13.6350545,-11.8900354,-1.7450191,-9.0642067,-2.7499967,-3.6652169 PG=C01[X(C13H19N3O4)] 0 0.6810137706 2.7978649764 0.0897182113 0 0.7504239546 1.7272070777 1.9761504551 0 0.1124427826 -3.2071279757 -0.354007815 0 -1.9389932983 -3.3969719151 -1.0136895864 0 1.1064500514 -0.8160316772 0.1503340488 0 0.3486315673 1.8834088027 0.8324274151 0 -1.015290631 -2.7287190799 -0.5617736337 0 2.3215175122 -0.0268926579 -0.1349651434 0 2.2922615917 0.5274911967 -1.573782672 0 3.5283862081 -0.9371355478 0.130471154 0 -0.1919419824 -0.4270281578 0.0810989403 0 -0.6374797428 0.9017659057 0.3276611732 0 -1.2526761951 -1.3254265866 -0.2564557197 0 -1.9484170137 1.34880112 0.2266975936 0 3.3352430658 1.6191411653 -1.8256327475 0 3.6620550938 -1.3738801487 1.5923865394 0 -2.951613248 0.4187742354 -0.1366906378 0 -2.5781234799 -0.8915411301 -0.3565528776 0 -2.3384116664 2.7747801524 0.521925731 0 -4.3954713468 0.8370004615 -0.2598689587 0 2.3950616631 0.8042650575 0.5672801558 0 2.4246855961 -0.3069528292 -2.2722592947 0 1.2998777779 0.9443798206 -1.7672643415 0 4.4286270295 -0.3961267663 -0.1710753738 0 3.4626549084 -1.8136251161 -0.5270917634 0 1.2093764539 -1.8140164333 0.0026268587 0 4.3568219804 1.2520458995 -1.6985769145 0 3.249988837 2.0039974706 -2.8448640293 0 3.1850701615 2.4579543272 -1.1400184861 0 4.5511853501 -1.993675461 1.7321129344 0 3.7487140261 -0.5047957316 2.2509537057 0 2.7956591489 -1.9519791932 1.9217481522 0 -3.3201451596 -1.629833713 -0.6276991425 0 -2.626877688 3.2803051055 -0.4050447971 0 -3.204968349 2.7986850822 1.1859967798 0 -1.5444158226 3.3603277987 0.9786831492 0 -5.005922873 0.0113976801 -0.6279317394 0 -4.8089711149 1.1524689767 0.703700048 0 -4.5143463801 1.6767187131 -0.9509514517