Gaussian 16 GINC-GANDULLAS APULGAR Optimization prodiamine CONF12 water EM64L-G16RevC.01 23-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 91 91 630 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H17F3N4O4)] C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 333.1587095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0926,-.0449,-1.3894;-4.3105,-.2968,.7311;-4.0407,1.6665,-.0895;1.122,-2.3271,1.4868;.2645,-3.2578,-.2293;1.6618,2.5648,-1.0005;.1835,3.6021,.1349;2.0361,.0238,.1585;.468,-2.2876,.4732;.6697,2.5805,-.3048;-2.2554,-2.1459,-.1823;.6805,.114,.0758;2.8118,-.8867,-.6789;2.797,.8843,1.0525;2.3039,-.9961,-2.1107;3.5423,.0987,2.1263;-.1376,-1.0289,.0964;-.0044,1.3408,-.0254;-1.5437,-1.0219,-.0829;-2.1618,.2596,-.0747;-1.3904,1.3939,-.0298;3.2482,-1.8416,-2.9506;4.3333,1.0362,3.0257;-3.6444,.4001,-.2051;3.8182,-.4639,-.7134;2.9352,-1.8816,-.2381;2.1197,1.572,1.5604;3.5109,1.4859,.4812;1.3055,-1.4359,-2.1496;2.2198,.0071,-2.5346;2.8259,-.4713,2.7208;4.2207,-.6232,1.6652;-1.8654,2.3628,-.0862;3.3614,-2.8437,-2.5339;2.8747,-1.9502,-3.9685;4.241,-1.3931,-3.0086;5.0699,1.6066,2.458;3.6788,1.7506,3.528;4.8694,.4827,3.7964;-3.2574,-2.1598,-.1107;-1.8126,-3.0447,-.2677; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798473/Gau-4589.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798473/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prodiamine CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3422 1.3439 1.332 1.2069 1.215 1.2118 1.2138 1.3612 1.4601 1.4555 1.4468 1.4385 1.3341 1.0047 1.0057 1.4057 1.4086 1.5232 1.0921 1.0952 1.525 1.0908 1.0946 1.5205 1.0917 1.0923 1.521 1.0916 1.0926 1.4174 1.3871 1.4228 1.3724 1.4949 1.0805 1.0911 1.0897 1.091 1.091 1.0913 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 122.3806 121.2514 116.3085 123.3848 118.2987 118.2904 123.1458 118.9459 117.8572 122.5789 121.6291 115.6495 121.6584 123.1143 115.2256 114.0037 105.4428 113.3 107.776 110.5268 105.1059 112.5446 109.5192 110.2018 107.4867 109.3832 107.5467 110.6173 111.5518 108.9337 108.9203 110.1356 106.6029 110.67 109.3722 110.2864 109.9402 109.5086 106.9917 117.8748 116.9047 124.8511 122.4583 115.7571 121.2952 122.3089 121.8374 115.7617 120.0286 120.995 118.8536 122.0079 118.2793 119.4949 111.3602 111.01 111.4626 107.505 107.6636 107.6486 111.4496 111.3359 111.1619 107.5849 107.5362 107.5747 106.0951 107.0022 112.1509 106.564 112.4627 112.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 49.1158 -131.3814 -133.7925 45.7102 38.6714 156.6883 -88.8967 -138.5551 -20.5382 93.8769 117.519 -1.9759 -120.093 -65.2208 175.2843 57.1673 50.2087 -123.1569 -131.5839 55.0505 31.7599 -140.3032 -150.7558 37.1811 166.4768 -9.8868 -8.9933 174.6432 12.0578 -175.1545 -167.4819 5.3059 12.1403 -176.2281 -168.3275 3.304 173.936 -64.6598 52.7449 57.2652 178.6694 -63.926 -57.0819 64.3224 -178.273 179.4012 -59.3316 58.0701 -59.9296 61.3376 178.7393 56.5528 177.82 -64.7783 58.4676 178.2153 -61.787 -64.4787 55.2689 175.2666 178.9443 -61.308 58.6897 -60.0476 60.0816 -179.9969 179.0215 -60.8493 59.0723 61.7418 -178.129 -58.2075 -13.7529 162.817 173.396 -10.034 165.3619 -9.2446 -6.8014 178.5921 -177.1457 -1.2186 6.2667 -177.8062 1.6522 176.195 -174.3617 0.181 -63.6158 55.8703 175.9546 112.3583 -128.1557 -8.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 654 A 630 A 1000 654 2343.9751442834 41 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= 630 RedAO= T EigKep= 1.51D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.02D-07 NBFU= 626 Berny optimization. local minimum Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00430 0.00460 0.00486 0.00521 0.00660 0.00847 0.00999 0.01106 0.01344 0.01450 0.01644 0.01886 0.01891 0.02143 0.02245 0.02353 0.02370 0.02571 0.02649 0.03265 0.03814 0.03817 0.04257 0.04325 0.04959 0.04979 0.05418 0.05535 0.05579 0.05584 0.05612 0.05632 0.06201 0.08039 0.08216 0.09578 0.09785 0.10471 0.11116 0.11425 0.11933 0.12089 0.12111 0.12845 0.13177 0.15562 0.15955 0.15990 0.15997 0.16000 0.16002 0.16004 0.16035 0.16140 0.21500 0.21785 0.22043 0.22388 0.23003 0.23539 0.23787 0.24543 0.24791 0.24889 0.25000 0.25009 0.25082 0.25237 0.25289 0.27929 0.29601 0.30049 0.30296 0.30758 0.31286 0.32321 0.33204 0.33832 0.34254 0.34338 0.34506 0.34539 0.34560 0.34590 0.34661 0.34680 0.34694 0.34711 0.34784 0.34838 0.34864 0.35237 0.35696 0.36000 0.36363 0.37750 0.38284 0.40825 0.43033 0.45440 0.46590 0.46722 0.47205 0.48171 0.50627 0.55003 0.56420 0.58586 0.59134 0.61085 0.72744 0.82575 0.90145 0.92506 0.98857 1.01042 -1.13341014e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.57726 2.58106 2.54114 2.32682 2.34761 2.33308 2.34375 2.56877 2.78659 2.78130 2.72865 2.72703 2.52833 1.90542 1.90930 2.69694 2.69289 2.89277 2.06404 2.06881 2.89910 2.05815 2.06763 2.89033 2.06444 2.06874 2.89081 2.06701 2.06602 2.70479 2.63875 2.70361 2.59416 2.82891 2.04149 2.06819 2.06551 2.06804 2.06850 2.06857 2.06590 2.15312 2.11412 2.01428 2.12575 2.08474 2.07181 2.13000 2.08936 2.06293 2.12639 2.09668 2.05751 2.12742 2.14329 2.01246 1.99300 1.83053 1.95353 1.88741 1.93544 1.85425 1.95632 1.90607 1.90699 1.88310 1.92665 1.88309 1.92967 1.94257 1.89467 1.90343 1.92721 1.86538 1.92974 1.90008 1.92322 1.92608 1.91412 1.86968 2.07010 2.03774 2.16206 2.14643 2.00441 2.11642 2.14586 2.11152 2.02435 2.10425 2.09692 2.08063 2.12885 2.06283 2.08682 1.93771 1.93322 1.94140 1.88185 1.88357 1.88380 1.93945 1.94052 1.93482 1.88184 1.88216 1.88262 1.83751 1.86234 1.96240 1.86007 1.95888 1.97337 0.68655 -2.44824 -2.39023 0.75816 0.69414 2.75710 -1.52302 -2.50887 -0.44591 1.55716 1.99849 -0.08731 -2.14334 -1.08318 3.11420 1.05818 0.63942 -2.33462 -2.54641 0.76273 0.43283 -2.51985 -2.75316 0.57734 2.94273 -0.13847 -0.11961 3.08238 0.31675 -3.00519 -2.83117 0.13008 0.22722 -3.11507 -2.90799 0.03291 3.03136 -1.13349 0.91486 1.00112 3.11946 -1.11537 -1.02536 1.09298 3.14133 -3.13723 -1.01860 1.02707 -1.03801 1.08061 3.12628 1.01578 3.13441 -1.10311 1.05577 -3.13718 -1.04207 -1.08556 1.00467 3.09978 -3.13031 -1.04008 1.05504 -1.05208 1.04416 3.13828 3.12793 -1.05902 1.03510 1.07219 -3.11476 -1.02064 -0.32406 2.75993 2.99481 -0.20439 2.84141 -0.19582 -0.11485 3.13111 -3.08055 0.00400 0.11742 -3.08121 0.03437 3.07020 -3.05071 -0.01488 -1.05592 1.01197 3.11683 2.02940 -2.18589 -0.08103 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 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0.00018 0.00013 0.00015 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00000 0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00011 -0.00005 -0.00019 -0.00004 -0.00005 -0.00005 0.00005 0.00003 0.00004 0.00002 0.00004 0.00004 -0.00006 -0.00004 -0.00004 -0.00005 0.00001 -0.00005 0.00001 0.00010 0.00018 0.00016 0.00023 -0.00020 -0.00020 -0.00015 -0.00015 -0.00001 -0.00007 0.00013 0.00006 0.00006 -0.00002 -0.00007 -0.00016 -0.00018 -0.00019 -0.00018 -0.00017 -0.00017 -0.00016 -0.00019 -0.00019 -0.00018 0.00011 0.00010 0.00012 0.00007 0.00007 0.00008 0.00010 0.00009 0.00011 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00004 0.00011 0.00011 0.00000 -0.00003 0.00007 0.00004 -0.00020 -0.00016 -0.00020 -0.00016 0.00012 0.00014 0.00008 0.00011 0.00011 0.00006 0.00008 0.00015 0.00010 0.00012 2.57726 2.58108 2.54111 2.32682 2.34762 2.33306 2.34372 2.56874 2.78662 2.78132 2.72862 2.72707 2.52835 1.90543 1.90930 2.69696 2.69293 2.89277 2.06403 2.06881 2.89911 2.05816 2.06763 2.89033 2.06444 2.06874 2.89082 2.06701 2.06602 2.70480 2.63873 2.70359 2.59417 2.82892 2.04150 2.06819 2.06552 2.06805 2.06850 2.06858 2.06590 2.15314 2.11414 2.01425 2.12575 2.08473 2.07182 2.13002 2.08937 2.06291 2.12639 2.09668 2.05749 2.12741 2.14329 2.01246 1.99301 1.83051 1.95351 1.88740 1.93545 1.85427 1.95633 1.90604 1.90699 1.88310 1.92666 1.88310 1.92967 1.94259 1.89468 1.90342 1.92720 1.86537 1.92973 1.90008 1.92324 1.92607 1.91410 1.86968 2.07007 2.03778 2.16204 2.14645 2.00439 2.11642 2.14583 2.11150 2.02439 2.10424 2.09692 2.08064 2.12888 2.06281 2.08682 1.93772 1.93322 1.94141 1.88184 1.88357 1.88379 1.93945 1.94053 1.93482 1.88184 1.88216 1.88262 1.83750 1.86237 1.96236 1.86008 1.95887 1.97338 0.68658 -2.44835 -2.39028 0.75797 0.69410 2.75705 -1.52306 -2.50883 -0.44588 1.55719 1.99851 -0.08727 -2.14330 -1.08324 3.11416 1.05814 0.63937 -2.33461 -2.54647 0.76274 0.43294 -2.51967 -2.75300 0.57758 2.94253 -0.13867 -0.11976 3.08223 0.31674 -3.00526 -2.83104 0.13014 0.22728 -3.11509 -2.90806 0.03276 3.03117 -1.13368 0.91468 1.00095 3.11928 -1.11554 -1.02555 1.09278 3.14115 -3.13712 -1.01850 1.02718 -1.03794 1.08068 3.12636 1.01588 3.13450 -1.10300 1.05583 -3.13712 -1.04202 -1.08551 1.00472 3.09983 -3.13023 -1.04001 1.05510 -1.05209 1.04416 3.13827 3.12792 -1.05902 1.03509 1.07219 -3.11476 -1.02064 -0.32402 2.75997 2.99492 -0.20427 2.84141 -0.19585 -0.11477 3.13116 -3.08075 0.00384 0.11723 -3.08137 0.03449 3.07035 -3.05063 -0.01477 -1.05581 1.01203 3.11691 2.02955 -2.18579 -0.08091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000869 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3638 1.3658 1.3447 1.2313 1.2423 1.2346 1.2403 1.3593 1.4746 1.4718 1.4439 1.4431 1.3379 1.0083 1.0104 1.4272 1.425 1.5308 1.0922 1.0948 1.5341 1.0891 1.0941 1.5295 1.0925 1.0947 1.5298 1.0938 1.0933 1.4313 1.3964 1.4307 1.3728 1.497 1.0803 1.0944 1.093 1.0944 1.0946 1.0946 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 123.3647 121.1304 115.4097 121.7965 119.447 118.7062 122.0402 119.7118 118.197 121.833 120.1309 117.8865 121.8924 122.8012 115.3053 114.1904 104.8814 111.9289 108.1407 110.8925 106.2408 112.0889 109.2097 109.2624 107.8935 110.3888 107.893 110.562 111.3013 108.5565 109.0586 110.4208 106.8785 110.5658 108.8664 110.1925 110.3561 109.6708 107.1246 118.608 116.754 123.877 122.9816 114.8441 121.2622 122.9485 120.981 115.9869 120.5649 120.1446 119.211 121.9744 118.1915 119.5657 111.0227 110.7654 111.2339 107.822 107.9208 107.9336 111.1223 111.1836 110.8571 107.8218 107.84 107.8664 105.2818 106.7043 112.437 106.5741 112.2355 113.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 39.3362 -140.2741 -136.9501 43.4396 39.7712 157.9705 -87.2625 -143.7479 -25.5486 89.2185 114.505 -5.0026 -122.8042 -62.0615 178.4308 60.6292 36.6362 -133.7639 -145.8988 43.7012 24.7995 -144.377 -157.7442 33.0793 168.6058 -7.9337 -6.8532 176.6073 18.1483 -172.1844 -162.214 7.4532 13.0187 -178.4803 -166.6153 1.8857 173.684 -64.9442 52.4179 57.36 178.7317 -63.9062 -58.7489 62.6229 179.985 -179.75 -58.3615 58.8466 -59.4738 61.9146 179.1227 58.2 179.5884 -63.2035 60.4913 -179.7473 -59.7062 -62.1981 57.5633 177.6044 -179.3533 -59.5919 60.4492 -60.2795 59.826 179.8102 179.2174 -60.6771 59.3071 61.432 -178.4626 -58.4783 -18.5671 158.1326 171.5899 -11.7104 162.8006 -11.2197 -6.5803 179.3994 -176.5025 0.2293 6.7278 -176.5404 1.9693 175.9096 -174.7928 -0.8524 -60.4997 57.9816 178.5811 116.2763 -125.2425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508984645 PCM SMD-Coulomb. 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1.768193 1.768523 0.000000 2.458928 2.307766 3.861536 4.851115 3.577523 6.906337 6.696847 5.765720 3.812181 6.147040 1.008306 4.574526 6.227121 6.950984 5.918658 7.592746 3.347668 4.784088 2.056659 2.636154 3.998700 7.000773 8.916093 2.532295 7.297043 6.232242 6.849745 7.756396 4.922527 6.215612 7.005905 7.909763 4.705203 7.001630 7.103450 7.977868 9.587238 8.864633 9.499746 0.000000 3.864019 3.852309 5.214952 3.644557 1.944520 6.684611 6.975361 4.967292 2.540917 6.162251 1.010356 4.056773 5.090740 6.266660 4.781665 6.731750 2.646745 4.767476 2.041573 3.327531 4.471045 5.672817 8.171572 3.883876 6.182301 4.906659 6.422445 7.064095 3.761947 5.327182 6.168943 6.841516 5.413879 5.501745 5.840517 6.684118 8.822875 8.320644 8.671328 1.729301 0.000000 C13H17F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3701,-.4285,.8662;4.3247,-.1595,-1.2862;4.2701,1.5726,.0247;-1.3585,-1.851,-1.7605;-.0623,-3.2241,-.7089;-1.3463,2.4197,1.6685;.1852,3.6324,.7352;-1.9128,.1405,.1341;-.4538,-2.071,-.9548;-.3686,2.5388,.924;2.3409,-2.134,-.4499;-.5576,.1867,.0386;-2.6468,-1.0022,.7085;-2.7514,1.2184,-.4145;-1.9856,-1.6142,1.9461;-3.6226,.7347,-1.581;.2129,-.9612,-.3155;.194,1.371,.2899;1.6429,-1.0064,-.273;2.3049,.2501,-.1002;1.5834,1.3905,.1518;-2.8878,-2.684,2.5635;-4.4739,1.8821,-2.1278;3.8001,.3211,-.1203;-3.6142,-.5925,1.0073;-2.8583,-1.771,-.0416;-2.1109,2.0179,-.7843;-3.377,1.6305,.383;-1.0196,-2.061,1.6999;-1.7914,-.815,2.6685;-2.9733,.3353,-2.3655;-4.2718,-.0818,-1.2539;2.1026,2.3178,.3454;-3.0792,-3.494,1.8529;-2.4207,-3.1202,3.4502;-3.8529,-2.2639,2.8631;-5.1389,2.2823,-1.356;-3.8463,2.7034,-2.4881;-5.0943,1.5433,-2.9618;3.34,-2.1254,-.585;1.8623,-3.0211,-.5194; 0.3157198 0.1729432 0.1404648 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 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= 630 RedAO= T EigKep= 1.36D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.41D-07 NBFU= 626 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 1.69968672e-01 -1.63258703e+00 -3.46653331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 9 9 8 8 8 8 7 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 -0.006001716 -0.005867482 -0.014599927 -0.008148686 -0.009645056 0.011458396 -0.005756116 0.014174129 0.000554773 0.017429240 -0.001219434 0.024681106 -0.005765424 -0.023312084 -0.016650831 0.026270576 0.000060268 -0.016613459 -0.012561240 0.028230067 0.011230238 0.000855969 0.000392422 0.000066385 -0.005621713 0.015385928 -0.005771709 -0.008129580 -0.019361883 0.004474089 -0.006055321 -0.008051243 -0.000881305 -0.000128682 0.000105836 0.000697405 0.004959615 -0.003824397 -0.001490115 0.001336957 0.006033394 0.002365479 -0.002072976 0.000050326 -0.002241545 0.001275860 -0.003294421 0.001457349 -0.002791803 0.002380866 -0.004036857 -0.003426565 -0.002077406 0.003000138 0.002084062 0.003340551 0.000367515 0.001739554 0.000698833 0.000597747 -0.003543645 0.004914718 0.000061949 0.001670734 -0.001828885 -0.002465487 0.001871076 0.001567381 0.002363758 0.014132890 0.001420610 0.001877188 0.000648147 0.000539898 0.000147948 -0.001933932 -0.001391099 0.001783311 -0.001053756 0.000542289 -0.001090455 -0.000192447 0.000943243 -0.001831089 -0.001386816 -0.000633718 0.001539903 -0.000146025 0.001809738 0.000007929 -0.001653143 -0.001161910 0.000180549 0.000192446 -0.000789480 -0.000978318 0.000084741 0.000171042 -0.000259390 -0.000042270 -0.002153813 0.001208538 -0.000907802 -0.000054452 -0.002280522 0.002143475 0.001158296 0.000228095 0.001563446 0.001186941 -0.001701433 -0.001654923 0.001521786 0.000925080 0.001083797 -0.001454556 0.001635727 -0.003168265 0.001795004 0.000187060 0.002800264 -0.002302245 -0.000205212 0.028230067 0.007003537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1325.30412776476 -1325.30413132090 -0.000003556142 -1325.30413132687 -0.000000005976 -1325.30413136724 -0.000000040370 -1325.30413137057 -0.000000003321 -1325.30413137215 -0.000000001581 -1325.30413137238 -0.000000000232 -1325.30413137224 0.000000000144 -1325.30413137219 0.000000000045 -1325.30413137220 -0.000000000006 -1325.30413137 10 1.320490585054e+03 -7.766133269002e+03 2.790661049602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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) PT66387.800S 2023-02-24T01:17:51.000 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 40 41 F F F O O O O N 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 -0.068633 -0.084779 -0.144052 -0.018697 -0.035455 -0.060553 -0.074991 0.715763 -0.192845 -0.168023 -0.431910 -0.013412 -0.506134 -0.175862 -0.049015 -0.057865 -0.396786 -0.419911 -0.025978 -0.505371 -0.624728 -0.659398 -0.655572 1.481612 0.195556 0.184120 0.196956 0.177792 0.181127 0.161699 0.158015 0.157576 0.198866 0.149546 0.152874 0.153737 0.147839 0.148287 0.153154 0.332988 0.322465 -0.00000 -24.73269 -24.72628 -24.72557 -19.17722 -19.17654 -19.16967 -19.16753 -14.57103 -14.56531 -14.36032 -14.35744 -10.44892 -10.28589 -10.27456 -10.25268 -10.24495 -10.22566 -10.22165 -10.20409 -10.20382 -10.16700 -10.16338 -10.15431 -10.15344 -1.33398 -1.25121 -1.24910 -1.24294 -1.24083 -1.07443 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0.19988 0.20138 0.20206 0.20636 0.21013 0.21205 0.21303 0.21713 0.21948 0.22393 0.22626 0.22869 0.23171 0.23395 0.23658 0.24353 0.24521 0.24942 0.25085 0.25453 0.25832 0.26349 0.26583 0.26728 0.26866 0.27598 0.27863 0.28120 0.28288 0.28831 0.29115 0.29222 0.29351 0.29839 0.30580 0.30656 0.31064 0.31115 0.31370 0.31775 0.32263 0.32924 0.33163 0.33351 0.33868 0.34069 0.34406 0.34690 0.35332 0.35649 0.36148 0.36364 0.36844 0.37129 0.37520 0.38031 0.38672 0.38796 0.38987 0.39992 0.40313 0.40929 0.41031 0.41518 0.41727 0.42562 0.42743 0.43196 0.43356 0.43610 0.43966 0.44740 0.45045 0.45725 0.46474 0.46677 0.47256 0.47849 0.48225 0.48952 0.49607 0.50657 0.50816 0.51606 0.51736 0.52207 0.54102 0.54782 0.55576 0.56386 0.57086 0.57745 0.57790 0.59298 0.59684 0.60659 0.61480 0.62494 0.62691 0.63398 0.64387 0.64992 0.65708 0.66491 0.66705 0.67307 0.67829 0.68154 0.68672 0.69241 0.69935 0.70255 0.70526 0.71427 0.71693 0.72417 0.72961 0.73410 0.73576 0.74444 0.75077 0.75671 0.76185 0.76576 0.76736 0.77613 0.78127 0.78577 0.79159 0.80417 0.80718 0.81430 0.83596 0.84361 0.85567 0.86142 0.88096 0.89440 0.89706 0.90330 0.90780 0.92661 0.93069 0.93586 0.94258 0.94741 0.95967 0.96482 0.96902 0.97728 0.98635 1.00044 1.00290 1.01502 1.01739 1.02816 1.05427 1.05857 1.06220 1.07243 1.08416 1.08729 1.10594 1.12252 1.13700 1.14409 1.16060 1.16649 1.17108 1.18744 1.19424 1.19824 1.20589 1.21366 1.22536 1.23205 1.23847 1.24085 1.24721 1.25996 1.26468 1.27797 1.28237 1.29746 1.30787 1.32763 1.33156 1.34391 1.35680 1.36591 1.38177 1.38597 1.40036 1.41126 1.42514 1.43189 1.43572 1.44620 1.45238 1.45598 1.46336 1.46651 1.47947 1.48516 1.49405 1.50030 1.50361 1.52035 1.52321 1.53171 1.53696 1.54633 1.54935 1.56043 1.56452 1.57445 1.58118 1.58970 1.59232 1.59542 1.60664 1.61075 1.61232 1.62181 1.62588 1.63718 1.64094 1.64396 1.65217 1.65849 1.67235 1.68550 1.69744 1.70400 1.71504 1.71720 1.73222 1.73751 1.74428 1.75007 1.75478 1.76001 1.77207 1.77925 1.78960 1.79324 1.80495 1.81166 1.82814 1.83656 1.84101 1.84779 1.85486 1.87073 1.88882 1.89209 1.89831 1.90388 1.90897 1.93431 1.94598 1.95501 1.96951 1.96982 1.97694 1.99277 2.02115 2.03629 2.04703 2.06627 2.07340 2.09174 2.12036 2.12544 2.12890 2.14350 2.15319 2.15624 2.16368 2.17269 2.19951 2.20258 2.20960 2.21512 2.22096 2.24675 2.25118 2.25706 2.27684 2.31303 2.31438 2.32867 2.33872 2.35326 2.36240 2.36489 2.37708 2.39075 2.40341 2.42907 2.44667 2.45383 2.46338 2.47062 2.48510 2.49280 2.51804 2.53037 2.54082 2.54387 2.54669 2.55852 2.56950 2.57680 2.58675 2.59597 2.60458 2.62195 2.63712 2.64240 2.65453 2.66614 2.66787 2.68458 2.68927 2.69401 2.71186 2.72132 2.72928 2.74365 2.75526 2.76431 2.77500 2.78253 2.79749 2.80680 2.81888 2.82269 2.82913 2.83550 2.84486 2.85063 2.85654 2.86989 2.88316 2.89185 2.89726 2.91621 2.92549 2.93666 2.93875 2.95258 2.96493 2.97708 2.98904 3.00368 3.03564 3.04440 3.05876 3.07737 3.10902 3.11694 3.12423 3.14416 3.15714 3.16839 3.19255 3.21484 3.23138 3.25702 3.29019 3.29600 3.32727 3.34356 3.37064 3.37542 3.40254 3.42235 3.42876 3.44930 3.51664 3.54359 3.55187 3.57414 3.63460 3.64902 3.68287 3.69898 3.72350 3.73189 3.73865 3.75134 3.75695 3.75766 3.77422 3.78524 3.80033 3.80448 3.81318 3.81937 3.82728 3.83563 3.84336 3.85069 3.87603 3.88140 3.89172 3.89862 3.91947 3.93880 3.94239 3.98121 4.06012 4.10189 4.10821 4.14043 4.14960 4.16922 4.17954 4.19998 4.29443 4.30218 4.52694 4.53200 4.63743 4.73280 4.75289 4.77001 4.80866 4.86256 4.88359 4.93796 5.02639 5.04373 5.07697 5.08447 5.10225 5.10900 5.12145 5.15793 5.21945 5.23027 5.70796 5.73434 6.22603 6.23634 6.30664 6.34887 6.35660 6.37636 6.40343 6.43594 6.48688 6.68764 6.75658 23.48892 23.63319 23.86307 23.86634 23.89394 23.91152 23.93459 23.94110 23.96978 23.97731 23.98921 24.01750 24.12864 35.38391 35.40510 35.62931 35.68973 49.88673 49.89162 49.97788 49.98423 66.74054 66.76363 66.83233 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 40 41 F F F O O O O N 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 -0.082621 -0.089008 -0.140540 -0.075323 -0.101049 -0.075003 -0.084956 0.742058 -0.096482 -0.186703 -0.424262 -0.131103 -0.483320 -0.222371 -0.075532 -0.039136 -0.262066 -0.411806 -0.118828 -0.339610 -0.629103 -0.653487 -0.664571 1.396556 0.196937 0.187368 0.203169 0.184684 0.191072 0.164831 0.162109 0.161280 0.205309 0.152014 0.154955 0.154332 0.149947 0.150366 0.155007 0.331721 0.343166 -0.00000 -6.83432066e-02 -1.66823676e+00 -1.63269221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1737 -4.2402 -0.4150 4.2640 -132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465 15.5204 -15.5735 0.0531 -8.3358 -2.4478 -13.3465 -7.8137 -64.0760 1.0676 62.2365 -25.7741 -4.2835 25.3445 -2.8784 -17.0362 29.7820 -5834.0112 -3282.9301 -1369.7621 -87.5261 -37.0050 -63.6326 -85.8721 -6.9356 -2.0783 -1386.9335 -1217.9177 -761.4284 16.2032 -16.2481 11.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.3041314 2.588E-9 7.82E-6 11.8454976,-16.321216,4.4757183,4.9372409,0.875896,5.9397189 C01 [X(C13H17F3N4O4)] 0.0420616 -1.6511044 -0.2939842 0.000007988 -0.000004621 0.000009611 -0.000000462 -0.000008522 0.000009737 0.000008328 -0.000017083 -0.000001353 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-0.000002731 -0.000002963 0.000001278 0.000001320 0.000000918 0.000001989 0.000002240 0.000000288 -0.000000408 0.000004037 0.000003484 -0.000000168 -0.000004629 0.000001657 -0.000001590 -0.000004102 -0.000000827 0.000001716 -0.000003364 -0.000000654 0.000002804 0.000004157 -0.000003810 0.000001272 0.000005397 -0.000001663 0.000003370 0.000004144 -0.000000083 -0.000003929 -0.000005014 0.000008329 -0.000002657 -0.000003106 0.000000218 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1248,-.0437,-1.3795;-4.307,-.3718,.7575;-4.1046,1.6486,-.0163;1.285,-2.3208,1.3204;.1008,-3.3113,-.1922;1.659,2.7192,-.7905;.0433,3.6838,.2801;2.0476,.0908,.1097;.4698,-2.2825,.3983;.6084,2.6646,-.1444;-2.2556,-2.1108,-.3835;.6902,.1554,.0772;2.8326,-.8769,-.6788;2.8287,.9498,1.0142;2.3035,-1.1066,-2.0967;3.5685,.1378,2.0852;-.1195,-1.0187,.0237;-.0244,1.3882,.0855;-1.537,-1.002,-.1734;-2.1705,.2759,-.0612;-1.4205,1.4166,.0829;3.2606,-1.9982,-2.8894;4.3628,1.0636,3.0083;-3.659,.3895,-.1731;3.8284,-.4346,-.7548;2.9593,-1.8275,-.1506;2.1566,1.6399,1.5224;3.5375,1.5417,.4274;1.3145,-1.5703,-2.081;2.1912,-.1349,-2.5883;2.8375,-.4375,2.6606;4.2447,-.5806,1.614;-1.9114,2.3788,.0995;3.3713,-2.977,-2.4124;2.8882,-2.1607,-3.9041;4.2542,-1.5455,-2.9636;5.1081,1.6358,2.4468;3.7047,1.7769,3.5147;4.8893,.49,3.7756;-3.2635,-2.1052,-.3526;-1.7917,-2.9991,-.5118; Gaussian 16 GINC-GANDULLAS APULGAR Optimization prodiamine CONF12 water EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1248,-.0437,-1.3795;-4.307,-.3718,.7575;-4.1046,1.6486,-.0163;1.285,-2.3208,1.3204;.1008,-3.3113,-.1922;1.659,2.7192,-.7905;.0433,3.6838,.2801;2.0476,.0908,.1097;.4698,-2.2825,.3983;.6084,2.6646,-.1444;-2.2556,-2.1108,-.3835;.6902,.1554,.0772;2.8326,-.8769,-.6788;2.8287,.9498,1.0142;2.3035,-1.1066,-2.0967;3.5685,.1378,2.0852;-.1195,-1.0187,.0237;-.0244,1.3882,.0855;-1.537,-1.002,-.1734;-2.1705,.2759,-.0612;-1.4205,1.4166,.0829;3.2606,-1.9982,-2.8894;4.3628,1.0636,3.0083;-3.659,.3895,-.1731;3.8284,-.4346,-.7548;2.9593,-1.8275,-.1506;2.1566,1.6399,1.5224;3.5375,1.5417,.4274;1.3145,-1.5703,-2.081;2.1912,-.1349,-2.5883;2.8375,-.4375,2.6606;4.2447,-.5806,1.614;-1.9114,2.3788,.0995;3.3713,-2.977,-2.4124;2.8882,-2.1607,-3.9041;4.2542,-1.5455,-2.9636;5.1081,1.6358,2.4468;3.7047,1.7769,3.5147;4.8893,.49,3.7756;-3.2635,-2.1052,-.3526;-1.7917,-2.9991,-.5118; Optimization prodiamine CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/water/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 13 14 17 18 19 40 41 17 18 15 25 26 16 27 28 22 29 30 23 31 32 19 21 20 21 24 33 34 35 36 37 38 39 1.3638 1.3658 1.3447 1.2313 1.2423 1.2346 1.2403 1.3593 1.4746 1.4718 1.4439 1.4431 1.3379 1.0083 1.0104 1.4272 1.425 1.5308 1.0922 1.0948 1.5341 1.0891 1.0941 1.5295 1.0925 1.0947 1.5298 1.0938 1.0933 1.4313 1.3964 1.4307 1.3728 1.497 1.0803 1.0944 1.093 1.0944 1.0946 1.0946 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 4 4 5 6 6 7 19 19 40 8 8 17 8 8 8 15 15 25 8 8 8 16 16 27 13 13 13 22 22 29 14 14 14 23 23 31 9 9 12 10 10 12 11 11 17 19 19 21 18 18 20 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 14 14 5 17 17 7 18 18 40 41 41 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 22 29 30 29 30 30 23 31 32 31 32 32 12 19 19 12 21 21 17 20 20 21 24 24 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 20 3 20 20 123.3647 121.1304 115.4097 121.7965 119.447 118.7062 122.0402 119.7118 118.197 121.833 120.1309 117.8865 121.8924 122.8012 115.3053 114.1904 104.8814 111.9289 108.1407 110.8925 106.2408 112.0889 109.2097 109.2624 107.8935 110.3888 107.893 110.562 111.3013 108.5565 109.0586 110.4208 106.8785 110.5658 108.8664 110.1925 110.3561 109.6708 107.1246 118.608 116.754 123.877 122.9816 114.8441 121.2622 122.9485 120.981 115.9869 120.5649 120.1446 119.211 121.9744 118.1915 119.5657 111.0227 110.7654 111.2339 107.822 107.9208 107.9336 111.1223 111.1836 110.8571 107.8218 107.84 107.8664 105.2818 106.7043 112.437 106.5741 112.2355 113.0657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 4 4 5 5 6 6 7 7 40 40 41 41 8 8 18 18 8 8 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 9 9 12 12 10 10 12 12 11 11 17 17 19 19 24 24 19 19 19 21 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 17 18 17 18 15 25 26 15 25 26 16 27 28 16 27 28 12 19 12 19 12 21 12 21 17 20 17 20 9 19 9 19 10 21 10 21 22 29 30 22 29 30 22 29 30 23 31 32 23 31 32 23 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 20 11 20 20 33 20 33 21 24 21 24 18 33 18 33 1 2 3 1 2 3 39.3362 -140.2741 -136.9501 43.4396 39.7712 157.9705 -87.2625 -143.7479 -25.5486 89.2185 114.505 -5.0026 -122.8042 -62.0615 178.4308 60.6292 36.6362 -133.7639 -145.8988 43.7012 24.7995 -144.377 -157.7442 33.0793 168.6058 -7.9337 -6.8532 176.6073 18.1483 -172.1844 -162.214 7.4532 13.0187 -178.4803 -166.6153 1.8857 173.684 -64.9442 52.4179 57.36 178.7317 -63.9062 -58.7489 62.6229 179.985 -179.75 -58.3615 58.8466 -59.4738 61.9146 179.1227 58.2 179.5884 -63.2035 60.4913 -179.7473 -59.7062 -62.1981 57.5633 177.6044 -179.3533 -59.5919 60.4492 -60.2795 59.826 179.8102 179.2174 -60.6771 59.3071 61.432 -178.4626 -58.4783 -18.5671 158.1326 171.5899 -11.7104 162.8006 -11.2197 -6.5803 179.3994 -176.5025 0.2293 6.7278 -176.5404 1.9693 175.9096 -174.7928 -0.8524 -60.4997 57.9816 178.5811 116.2763 -125.2425 -4.6429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00212 0.00271 0.00304 0.00348 0.00445 0.00516 0.00545 0.00636 0.00699 0.00883 0.01104 0.01427 0.01458 0.01543 0.01745 0.01812 0.02261 0.02776 0.03207 0.03265 0.03701 0.03791 0.03841 0.03855 0.04322 0.04415 0.04483 0.04491 0.04514 0.04531 0.04941 0.05156 0.06181 0.06907 0.07090 0.08352 0.08624 0.10419 0.10588 0.10672 0.11098 0.11324 0.11471 0.12002 0.12039 0.12222 0.12422 0.13640 0.13652 0.13784 0.13915 0.14160 0.15822 0.15837 0.17289 0.17894 0.18509 0.18757 0.19198 0.20552 0.20877 0.21867 0.22396 0.22473 0.22796 0.23246 0.23519 0.23880 0.24328 0.24791 0.26409 0.26598 0.27039 0.28341 0.28700 0.29850 0.30202 0.30660 0.30884 0.32394 0.32666 0.32732 0.32810 0.32949 0.33001 0.33092 0.33144 0.33165 0.33552 0.33792 0.33936 0.34168 0.34235 0.34381 0.34733 0.35884 0.36689 0.36928 0.39525 0.39915 0.41483 0.43084 0.46164 0.46453 0.46663 0.48310 0.49733 0.49944 0.50235 0.51547 0.56463 0.60195 0.69955 0.71105 0.74470 0.88754 Angle between quadratic step and forces= 74.50 degrees. 1 2 0.00033329 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.57726 2.58106 2.54114 2.32682 2.34761 2.33308 2.34375 2.56877 2.78659 2.78130 2.72865 2.72703 2.52833 1.90542 1.90930 2.69694 2.69289 2.89277 2.06404 2.06881 2.89910 2.05815 2.06763 2.89033 2.06444 2.06874 2.89081 2.06701 2.06602 2.70479 2.63875 2.70361 2.59416 2.82891 2.04149 2.06819 2.06551 2.06804 2.06850 2.06857 2.06590 2.15312 2.11412 2.01428 2.12575 2.08474 2.07181 2.13000 2.08936 2.06293 2.12639 2.09668 2.05751 2.12742 2.14329 2.01246 1.99300 1.83053 1.95353 1.88741 1.93544 1.85425 1.95632 1.90607 1.90699 1.88310 1.92665 1.88309 1.92967 1.94257 1.89467 1.90343 1.92721 1.86538 1.92974 1.90008 1.92322 1.92608 1.91412 1.86968 2.07010 2.03774 2.16206 2.14643 2.00441 2.11642 2.14586 2.11152 2.02435 2.10425 2.09692 2.08063 2.12885 2.06283 2.08682 1.93771 1.93322 1.94140 1.88185 1.88357 1.88380 1.93945 1.94052 1.93482 1.88184 1.88216 1.88262 1.83751 1.86234 1.96240 1.86007 1.95888 1.97337 0.68655 -2.44824 -2.39023 0.75816 0.69414 2.75710 -1.52302 -2.50887 -0.44591 1.55716 1.99849 -0.08731 -2.14334 -1.08318 3.11420 1.05818 0.63942 -2.33462 -2.54641 0.76273 0.43283 -2.51985 -2.75316 0.57734 2.94273 -0.13847 -0.11961 3.08238 0.31675 -3.00519 -2.83117 0.13008 0.22722 -3.11507 -2.90799 0.03291 3.03136 -1.13349 0.91486 1.00112 3.11946 -1.11537 -1.02536 1.09298 3.14133 -3.13723 -1.01860 1.02707 -1.03801 1.08061 3.12628 1.01578 3.13441 -1.10311 1.05577 -3.13718 -1.04207 -1.08556 1.00467 3.09978 -3.13031 -1.04008 1.05504 -1.05208 1.04416 3.13828 3.12793 -1.05902 1.03510 1.07219 -3.11476 -1.02064 -0.32406 2.75993 2.99481 -0.20439 2.84141 -0.19582 -0.11485 3.13111 -3.08055 0.00400 0.11742 -3.08121 0.03437 3.07020 -3.05071 -0.01488 -1.05592 1.01197 3.11683 2.02940 -2.18589 -0.08103 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -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 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00004 0.00005 -0.00003 0.00007 0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00005 -0.00005 0.00005 -0.00000 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00006 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00008 -0.00022 -0.00005 -0.00019 -0.00006 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 0.00006 0.00006 0.00007 0.00008 0.00008 0.00009 -0.00003 0.00000 -0.00001 0.00002 0.00023 0.00035 0.00029 0.00040 -0.00053 -0.00054 -0.00010 -0.00012 0.00012 0.00010 0.00026 0.00023 -0.00011 -0.00023 -0.00024 -0.00037 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00014 0.00013 0.00012 0.00015 0.00011 0.00011 0.00013 0.00014 0.00013 0.00016 0.00011 0.00011 0.00010 0.00008 0.00007 0.00007 0.00013 0.00013 0.00012 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00009 0.00010 0.00012 0.00013 0.00001 -0.00001 0.00012 0.00011 -0.00038 -0.00024 -0.00039 -0.00025 0.00028 0.00030 0.00015 0.00016 0.00024 0.00019 0.00019 0.00037 0.00032 0.00032 -0.00005 0.00007 -0.00008 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00004 0.00005 -0.00003 0.00007 0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 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2.12737 2.14334 2.01246 1.99306 1.83051 1.95350 1.88738 1.93545 1.85426 1.95633 1.90605 1.90697 1.88310 1.92666 1.88310 1.92966 1.94262 1.89470 1.90340 1.92719 1.86536 1.92972 1.90010 1.92324 1.92607 1.91410 1.86968 2.07005 2.03780 2.16205 2.14645 2.00438 2.11641 2.14583 2.11151 2.02439 2.10424 2.09692 2.08064 2.12888 2.06280 2.08682 1.93773 1.93321 1.94142 1.88184 1.88357 1.88379 1.93946 1.94053 1.93483 1.88184 1.88215 1.88262 1.83751 1.86239 1.96236 1.86008 1.95885 1.97338 0.68647 -2.44847 -2.39028 0.75797 0.69408 2.75702 -1.52311 -2.50896 -0.44601 1.55704 1.99855 -0.08725 -2.14327 -1.08310 3.11429 1.05827 0.63939 -2.33462 -2.54643 0.76275 0.43307 -2.51950 -2.75287 0.57775 2.94220 -0.13901 -0.11972 3.08226 0.31687 -3.00509 -2.83091 0.13032 0.22711 -3.11530 -2.90823 0.03254 3.03120 -1.13366 0.91471 1.00097 3.11929 -1.11552 -1.02551 1.09282 3.14119 -3.13710 -1.01848 1.02721 -1.03790 1.08072 3.12641 1.01592 3.13454 -1.10295 1.05588 -3.13708 -1.04197 -1.08548 1.00474 3.09985 -3.13017 -1.03995 1.05516 -1.05206 1.04419 3.13831 3.12794 -1.05900 1.03512 1.07221 -3.11473 -1.02061 -0.32397 2.76003 2.99493 -0.20425 2.84142 -0.19583 -0.11472 3.13122 -3.08093 0.00376 0.11703 -3.08147 0.03465 3.07050 -3.05056 -0.01471 -1.05568 1.01215 3.11702 2.02978 -2.18558 -0.08071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002150 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.722981e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1000 654 91 91 2329.7085129857 41 41 41 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 -0.0506534487 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.169673 0.000000 2.173146 2.172926 0.000000 6.460646 5.948516 6.825637 0.000000 5.471997 5.382474 6.505123 2.161334 0.000000 6.436863 6.895146 5.913051 5.476946 6.257261 0.000000 5.832828 5.966607 4.629757 6.219239 7.011312 2.164991 0.000000 6.350944 6.404195 6.347549 2.804095 3.931383 2.805324 4.117756 0.000000 5.411441 5.157285 6.045709 1.231299 1.242302 5.276816 5.982750 2.864505 0.000000 5.591427 5.847543 4.822930 5.239973 5.997674 1.234610 1.240257 2.959792 4.978770 0.000000 2.959493 2.921253 4.205482 3.934861 2.651553 6.230483 6.269198 4.858821 2.840587 5.573556 0.000000 5.034453 5.070700 5.022729 2.833838 3.526770 2.874825 3.592971 1.359336 2.468839 2.520328 3.745082 0.000000 7.042070 7.300066 7.412214 2.911424 3.691321 3.784418 5.431376 1.474599 2.952711 4.216059 5.244026 2.495400 0.000000 7.420852 7.261582 7.044212 3.629533 5.201386 2.784997 3.971474 1.471800 4.048679 3.035282 6.096867 2.466299 2.490612 0.000000 6.554944 7.237708 7.278883 3.766726 3.652403 4.093678 5.805662 2.523432 3.312164 4.572436 4.972873 2.986843 1.530790 3.765997 0.000000 8.439468 8.002849 8.097839 3.441528 5.395201 4.310413 5.316016 2.493583 4.278494 4.485332 6.713530 3.509611 3.034921 1.534140 4.542835 0.000000 4.354580 4.300211 4.795487 2.312828 2.313324 4.218718 4.712276 2.436079 1.443939 3.758285 2.433476 1.427162 3.037803 3.680747 3.221000 4.380454 0.000000 4.583663 4.678585 4.089684 4.122632 4.709443 2.317939 2.304798 2.444830 3.717092 1.443081 4.176301 1.425017 3.725274 3.032385 4.050392 4.297870 2.409578 0.000000 3.011548 2.989314 3.693511 3.454618 2.831286 4.943925 4.965823 3.758172 2.448334 4.248233 1.337934 2.522442 4.400537 4.927457 4.296498 5.697992 1.431313 2.840423 0.000000 2.378968 2.377808 2.372048 4.537825 4.247892 4.600742 4.078123 4.225634 3.705183 3.665408 2.409892 2.866585 5.171240 5.157833 5.106063 6.128835 2.426940 2.421666 1.430687 0.000000 3.403615 3.461945 2.695876 4.776932 4.974314 3.455850 2.705857 3.712981 4.166148 2.392818 3.654821 2.458818 4.891767 4.375093 4.998570 5.525855 2.761689 1.396364 2.434914 1.372770 0.000000 7.787456 8.556461 8.706281 4.661478 4.357030 5.405946 7.258237 3.850987 4.321847 6.025894 6.059833 4.477232 2.515420 4.910751 1.529499 5.422527 4.568455 5.577606 5.602388 6.532080 6.512192 0.000000 9.618659 9.071444 9.010356 4.876090 6.895517 4.947965 5.741663 3.835136 5.758823 5.157321 8.086091 4.785866 4.438655 2.518441 5.917082 1.529752 5.773588 5.281644 7.014121 7.261286 6.490696 6.735890 0.000000 1.363830 1.365840 1.344713 5.832595 5.275699 5.838627 4.976397 5.721400 4.951149 4.836061 2.874950 4.362665 6.633276 6.619254 6.441274 7.576318 3.814462 3.778143 2.537509 1.496997 2.476151 7.807727 8.655931 0.000000 7.987246 8.274925 8.235064 3.785888 4.742034 3.828043 5.688522 2.048098 4.003042 4.510672 6.321606 3.299782 1.092240 2.458752 2.139500 2.908777 4.066041 4.344315 5.426560 6.080528 5.628465 2.706184 4.085523 7.555017 0.000000 7.407879 7.466061 7.873941 2.282669 3.220985 4.772030 6.250016 2.139798 2.589579 5.070068 5.227837 3.022000 1.094769 3.014468 2.176491 3.038452 3.188008 4.393081 4.571561 5.545039 5.455404 2.760588 4.506308 6.979801 1.749385 0.000000 7.121263 6.812494 6.447504 4.060495 5.628608 2.600390 3.191729 2.099343 4.415263 2.495030 6.096592 2.538308 3.411222 1.089128 4.545646 2.136945 3.807197 2.623935 4.847520 4.805462 3.862380 5.823954 2.721603 6.185463 3.504866 3.932663 0.000000 8.030555 8.081225 7.655698 4.559608 5.978862 2.529547 4.101236 2.103769 4.902682 3.188681 6.896297 3.186198 2.751375 1.094143 3.860983 2.172631 4.482405 3.581617 5.708085 5.867086 4.971561 4.858827 2.751518 7.312869 2.321186 3.466907 1.765107 0.000000 5.692847 6.410454 6.632506 3.483314 2.841088 4.492667 5.898866 2.845377 2.714359 4.709986 3.989929 2.832948 2.179861 4.269027 1.092455 5.035451 2.605853 3.903802 3.477529 4.431003 4.591800 2.150360 6.490844 5.675964 3.060757 2.549128 4.898920 4.573671 0.000000 6.431268 7.312725 7.030794 4.569134 4.494522 3.414846 5.236761 2.711267 4.061434 4.039237 5.342247 3.072791 2.146711 3.815946 1.094730 4.879876 3.597615 3.791869 4.525827 5.057645 4.752568 2.169385 6.121638 6.350796 2.476260 3.065473 4.477618 3.703765 1.756804 0.000000 8.059283 7.393910 7.727245 2.784506 4.887470 4.823281 5.519059 2.722176 3.758763 4.739218 6.164982 3.411291 3.368190 2.152964 4.833778 1.093813 4.004359 4.260909 5.242830 5.744364 5.311627 5.780792 2.168103 7.135768 3.556291 3.138458 2.464716 3.065073 5.107470 5.297241 0.000000 8.904954 8.596969 8.794158 3.445928 5.281223 4.832834 6.133224 2.746088 4.315574 5.181321 6.970365 3.941852 2.709016 2.169509 4.220746 1.093292 4.665502 4.943493 6.066379 6.685429 6.199017 4.822737 2.159025 8.161101 2.409604 2.514128 3.049430 2.532263 4.818624 4.698437 1.759533 0.000000 3.599353 3.706372 2.314400 5.813211 6.042516 3.695412 2.357236 4.572627 5.242891 2.547690 4.528612 3.422355 5.806144 5.034682 5.893833 6.244595 3.841844 2.131243 3.412356 2.124868 1.080308 7.405546 7.039640 2.661863 6.449079 6.440448 4.372612 5.522631 5.545898 5.511323 6.086333 6.996407 0.000000 8.115562 8.705763 9.111809 4.326297 3.967005 6.165129 7.917773 4.186237 4.098867 6.678715 6.043934 4.816427 2.775953 5.239819 2.176736 5.474399 4.685618 6.068413 5.745043 6.842622 6.963595 1.094439 6.833260 8.110036 3.069209 2.570366 6.186565 5.339486 2.513754 3.082371 5.698198 4.766297 7.931043 0.000000 7.748361 8.757854 8.861351 5.467228 4.782392 5.917661 7.730400 4.678302 4.936964 6.528153 6.233450 5.103508 3.471858 5.819671 2.172441 6.451152 5.077178 6.082373 5.902808 6.804101 6.874460 1.093023 7.768634 7.955451 3.712285 3.768888 6.665316 5.735041 2.479636 2.514155 6.787292 5.897995 7.724798 1.767695 0.000000 8.658685 9.408379 9.421129 5.269727 5.296200 5.444747 7.456496 4.122161 5.115398 6.242234 7.025304 4.984156 2.772832 4.907335 2.179319 5.366036 5.322676 6.017558 6.451309 7.281434 7.089294 1.094361 6.517918 8.611048 2.508823 3.109547 5.888216 4.641462 3.069467 2.527213 5.904826 4.678260 7.924548 1.769887 1.768885 0.000000 10.134534 9.773841 9.536290 5.616023 7.517430 4.852892 5.877231 4.149195 6.408074 5.293424 8.733418 5.227339 4.610958 2.778212 6.002525 2.178329 6.343914 5.655105 7.614556 7.817798 6.946886 6.715209 1.094601 9.234710 4.021796 4.833011 3.092873 2.560047 6.721020 6.082468 3.082177 2.520189 7.438825 6.921415 7.724974 6.334240 0.000000 9.411118 8.741037 8.571408 5.240323 7.253914 4.858747 5.244513 4.145188 6.054354 4.874805 8.113913 4.851093 5.038671 2.775530 6.462639 2.179126 5.884407 5.081007 6.985689 7.039732 6.178565 7.447179 1.094642 8.351584 4.809857 5.194348 2.526745 3.100768 6.944696 6.572073 2.526841 3.075999 6.600493 7.605298 8.438553 7.301277 1.769131 0.000000 10.397856 9.717190 9.829120 5.188456 7.288607 6.021150 6.775238 4.655507 6.214916 6.198550 8.666780 5.605671 5.093153 3.476033 6.612124 2.173968 6.437468 6.210398 7.688898 8.037943 7.369479 7.298361 1.093227 9.416854 4.744007 4.950839 3.723860 3.760909 7.164130 6.940484 2.512638 2.496829 7.958143 7.253671 8.367106 7.068526 1.768193 1.768523 0.000000 2.458928 2.307766 3.861536 4.851115 3.577523 6.906337 6.696847 5.765720 3.812181 6.147040 1.008306 4.574526 6.227121 6.950984 5.918658 7.592746 3.347668 4.784088 2.056659 2.636154 3.998700 7.000773 8.916093 2.532295 7.297043 6.232242 6.849745 7.756396 4.922527 6.215612 7.005905 7.909763 4.705203 7.001630 7.103450 7.977868 9.587238 8.864633 9.499746 0.000000 3.864019 3.852309 5.214952 3.644557 1.944520 6.684611 6.975361 4.967292 2.540917 6.162251 1.010356 4.056773 5.090740 6.266660 4.781665 6.731750 2.646745 4.767476 2.041573 3.327531 4.471045 5.672817 8.171572 3.883876 6.182301 4.906659 6.422445 7.064095 3.761947 5.327182 6.168943 6.841516 5.413879 5.501745 5.840517 6.684118 8.822875 8.320644 8.671328 1.729301 0.000000 C13H17F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3701,-.4285,.8662;4.3247,-.1595,-1.2862;4.2701,1.5726,.0247;-1.3585,-1.851,-1.7605;-.0623,-3.2241,-.7089;-1.3463,2.4197,1.6685;.1852,3.6324,.7352;-1.9128,.1405,.1341;-.4538,-2.071,-.9548;-.3686,2.5388,.924;2.3409,-2.134,-.4499;-.5576,.1867,.0386;-2.6468,-1.0022,.7085;-2.7514,1.2184,-.4145;-1.9856,-1.6142,1.9461;-3.6226,.7347,-1.581;.2129,-.9612,-.3155;.194,1.371,.2899;1.6429,-1.0064,-.273;2.3049,.2501,-.1002;1.5834,1.3905,.1518;-2.8878,-2.684,2.5635;-4.4739,1.8821,-2.1278;3.8001,.3211,-.1203;-3.6142,-.5925,1.0073;-2.8583,-1.771,-.0416;-2.1109,2.0179,-.7843;-3.377,1.6305,.383;-1.0196,-2.061,1.6999;-1.7914,-.815,2.6685;-2.9733,.3353,-2.3655;-4.2718,-.0818,-1.2539;2.1026,2.3178,.3454;-3.0792,-3.494,1.8529;-2.4207,-3.1202,3.4502;-3.8529,-2.2639,2.8631;-5.1389,2.2823,-1.356;-3.8463,2.7034,-2.4881;-5.0943,1.5433,-2.9618;3.34,-2.1254,-.585;1.8623,-3.0211,-.5194; 0.3157198 0.1729432 0.1404648 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= 630 RedAO= T EigKep= 1.36D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.41D-07 NBFU= 626 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.30413137253 -1325.30413137 1 1.320490585081e+03 -7.766133268721e+03 2.790661049295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12723 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 3.83D+02 9.84D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 1.03D+02 2.48D+00. 123 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 8.72D-01 1.03D-01. 123 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 3.98D-03 4.86D-03. 123 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.23D-05 2.88D-04. 107 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 2.09D-08 1.34D-05. 52 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 3.48D-11 7.13D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 5.55D-14 4.23D-08. 1 vectors produced by pass 8 Test12= 4.87D-14 1.00D-09 XBig12= 7.15D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 778 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.479 -23.998 398.133 -8.761 40.047 237.706 409.940 -31.687 418.411 -11.715 33.787 250.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45267S 2023-02-24T02:53:33.000 -24.73269 -24.72628 -24.72557 -19.17722 -19.17654 -19.16967 -19.16753 -14.57103 -14.56531 -14.36032 -14.35744 -10.44892 -10.28589 -10.27456 -10.25268 -10.24495 -10.22566 -10.22165 -10.20409 -10.20382 -10.16700 -10.16338 -10.15431 -10.15344 -1.33398 -1.25121 -1.24910 -1.24294 -1.24083 -1.07443 -1.06585 -0.98534 -0.97156 -0.89581 -0.85102 -0.83045 -0.79294 -0.77924 -0.74603 -0.72952 -0.71509 -0.69710 -0.67547 -0.64085 -0.62928 -0.61437 -0.61148 -0.60248 -0.59779 -0.59434 -0.57743 -0.56292 -0.55927 -0.55073 -0.54558 -0.54162 -0.53157 -0.52338 -0.50162 -0.49884 -0.49212 -0.48411 -0.47779 -0.46359 -0.45796 -0.45541 -0.45019 -0.43659 -0.43235 -0.43120 -0.41818 -0.41375 -0.40854 -0.39647 -0.38448 -0.36823 -0.36283 -0.36014 -0.35006 -0.34728 -0.34445 -0.34328 -0.33935 -0.33371 -0.33191 -0.32950 -0.32132 -0.31257 -0.30255 -0.25612 -0.23223 -0.11227 -0.10617 -0.04251 -0.02605 0.00368 0.01445 0.01972 0.02358 0.03094 0.03452 0.03723 0.04196 0.04584 0.05438 0.05927 0.06069 0.06423 0.06576 0.06750 0.07233 0.07968 0.08300 0.08653 0.08872 0.09375 0.09860 0.10243 0.10410 0.10754 0.11083 0.11363 0.11795 0.11985 0.12258 0.12380 0.13507 0.14048 0.14174 0.14467 0.14862 0.15053 0.15390 0.15511 0.16023 0.16174 0.16636 0.16811 0.16926 0.17282 0.17841 0.18013 0.18364 0.18737 0.18892 0.19115 0.19831 0.19988 0.20138 0.20206 0.20636 0.21013 0.21205 0.21303 0.21713 0.21948 0.22393 0.22626 0.22869 0.23171 0.23395 0.23658 0.24353 0.24521 0.24942 0.25085 0.25453 0.25832 0.26349 0.26583 0.26728 0.26866 0.27598 0.27863 0.28120 0.28288 0.28831 0.29115 0.29222 0.29351 0.29839 0.30580 0.30656 0.31064 0.31115 0.31370 0.31775 0.32263 0.32924 0.33163 0.33351 0.33868 0.34069 0.34406 0.34690 0.35332 0.35649 0.36148 0.36364 0.36844 0.37129 0.37520 0.38031 0.38672 0.38796 0.38987 0.39992 0.40313 0.40929 0.41031 0.41518 0.41727 0.42562 0.42743 0.43196 0.43356 0.43610 0.43966 0.44740 0.45045 0.45725 0.46474 0.46677 0.47256 0.47849 0.48225 0.48952 0.49607 0.50657 0.50816 0.51606 0.51736 0.52207 0.54102 0.54782 0.55576 0.56386 0.57086 0.57745 0.57790 0.59298 0.59684 0.60659 0.61480 0.62494 0.62691 0.63398 0.64387 0.64992 0.65708 0.66491 0.66705 0.67307 0.67829 0.68154 0.68672 0.69241 0.69935 0.70255 0.70526 0.71427 0.71693 0.72417 0.72961 0.73410 0.73576 0.74444 0.75077 0.75671 0.76185 0.76576 0.76736 0.77613 0.78127 0.78577 0.79159 0.80417 0.80718 0.81430 0.83596 0.84361 0.85567 0.86142 0.88096 0.89440 0.89706 0.90330 0.90780 0.92661 0.93069 0.93586 0.94258 0.94741 0.95967 0.96482 0.96902 0.97728 0.98635 1.00044 1.00290 1.01502 1.01739 1.02816 1.05427 1.05857 1.06220 1.07243 1.08416 1.08729 1.10594 1.12252 1.13700 1.14409 1.16060 1.16649 1.17108 1.18744 1.19424 1.19824 1.20589 1.21366 1.22536 1.23205 1.23847 1.24085 1.24721 1.25996 1.26468 1.27797 1.28237 1.29746 1.30787 1.32763 1.33156 1.34391 1.35680 1.36591 1.38177 1.38597 1.40036 1.41126 1.42514 1.43189 1.43572 1.44620 1.45238 1.45598 1.46336 1.46651 1.47947 1.48516 1.49405 1.50030 1.50361 1.52035 1.52321 1.53171 1.53696 1.54633 1.54935 1.56043 1.56452 1.57445 1.58118 1.58970 1.59232 1.59542 1.60664 1.61075 1.61232 1.62181 1.62588 1.63718 1.64094 1.64396 1.65217 1.65849 1.67235 1.68550 1.69744 1.70400 1.71504 1.71720 1.73222 1.73751 1.74428 1.75007 1.75478 1.76001 1.77207 1.77925 1.78960 1.79324 1.80495 1.81166 1.82814 1.83656 1.84101 1.84779 1.85486 1.87073 1.88882 1.89209 1.89831 1.90388 1.90897 1.93431 1.94598 1.95501 1.96951 1.96982 1.97694 1.99277 2.02115 2.03629 2.04703 2.06627 2.07340 2.09174 2.12036 2.12544 2.12890 2.14350 2.15319 2.15624 2.16368 2.17269 2.19951 2.20258 2.20960 2.21512 2.22096 2.24675 2.25118 2.25706 2.27684 2.31303 2.31438 2.32867 2.33872 2.35326 2.36240 2.36489 2.37708 2.39075 2.40341 2.42907 2.44667 2.45383 2.46338 2.47062 2.48510 2.49280 2.51804 2.53037 2.54082 2.54387 2.54669 2.55852 2.56950 2.57680 2.58675 2.59597 2.60458 2.62195 2.63712 2.64240 2.65453 2.66614 2.66787 2.68458 2.68927 2.69401 2.71186 2.72132 2.72928 2.74365 2.75526 2.76431 2.77500 2.78253 2.79749 2.80680 2.81888 2.82269 2.82913 2.83550 2.84486 2.85063 2.85654 2.86989 2.88316 2.89185 2.89726 2.91621 2.92549 2.93666 2.93875 2.95258 2.96493 2.97708 2.98904 3.00368 3.03564 3.04440 3.05876 3.07737 3.10902 3.11694 3.12423 3.14416 3.15714 3.16839 3.19255 3.21484 3.23138 3.25702 3.29019 3.29600 3.32727 3.34356 3.37064 3.37542 3.40254 3.42235 3.42876 3.44930 3.51664 3.54359 3.55187 3.57414 3.63460 3.64902 3.68287 3.69898 3.72350 3.73189 3.73865 3.75134 3.75695 3.75766 3.77422 3.78524 3.80033 3.80448 3.81318 3.81937 3.82728 3.83563 3.84336 3.85069 3.87603 3.88140 3.89172 3.89862 3.91947 3.93880 3.94239 3.98121 4.06012 4.10189 4.10821 4.14043 4.14960 4.16922 4.17954 4.19998 4.29443 4.30218 4.52694 4.53200 4.63743 4.73280 4.75289 4.77001 4.80866 4.86256 4.88359 4.93796 5.02639 5.04373 5.07697 5.08447 5.10225 5.10900 5.12145 5.15793 5.21945 5.23027 5.70796 5.73434 6.22603 6.23634 6.30664 6.34887 6.35660 6.37636 6.40343 6.43594 6.48688 6.68764 6.75658 23.48892 23.63319 23.86307 23.86634 23.89394 23.91152 23.93459 23.94110 23.96978 23.97731 23.98921 24.01750 24.12864 35.38391 35.40510 35.62931 35.68973 49.88673 49.89162 49.97788 49.98423 66.74054 66.76363 66.83233 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 40 41 F F F O O O O N 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 -0.082621 -0.089008 -0.140540 -0.075323 -0.101049 -0.075003 -0.084956 0.742058 -0.096482 -0.186702 -0.424262 -0.131103 -0.483320 -0.222371 -0.075532 -0.039136 -0.262066 -0.411806 -0.118827 -0.339610 -0.629103 -0.653487 -0.664571 1.396556 0.196937 0.187368 0.203169 0.184684 0.191072 0.164831 0.162109 0.161280 0.205309 0.152014 0.154955 0.154332 0.149947 0.150366 0.155007 0.331721 0.343166 -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 21 22 23 24 F F F O O O O N N N N C C C C C C C C C C C C C -0.082621 -0.089008 -0.140540 -0.075323 -0.101049 -0.075003 -0.084956 0.742058 -0.096482 -0.186702 0.250625 -0.131103 -0.099015 0.165482 0.280370 0.284254 -0.262066 -0.411806 -0.118827 -0.339610 -0.423794 -0.192186 -0.209250 1.396556 -0.00000 -6.83435741e-02 -1.66823691e+00 -1.63268968e-01 3.87479446e+02 -2.39980070e+01 3.98133339e+02 -8.76139718e+00 4.00471981e+01 2.37706056e+02 -11.4932 -5.9513 -0.0005 0.0006 0.0008 10.6977 27.0080 40.2719 50.5176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8018 40.2484 50.4707 55.2008 67.9025 69.6434 79.4673 85.4266 93.2207 105.8486 113.3976 127.1381 154.3735 192.7999 210.4788 234.8881 236.8631 245.4206 248.6790 261.4681 275.3612 295.0895 311.3780 332.9697 341.3786 350.3185 378.1677 381.5382 405.5384 426.0177 433.6880 442.8589 479.5851 507.2202 541.8151 550.5840 577.2845 595.4494 654.8486 672.6078 706.6083 720.8818 744.1357 749.6814 763.1705 771.7151 775.2674 784.3305 804.1803 868.8335 888.2179 897.7418 906.3909 927.2670 943.5042 948.1677 967.8871 1023.7859 1039.9809 1043.5689 1060.9534 1085.3139 1096.5001 1122.2546 1130.7249 1136.1827 1153.7953 1179.9792 1211.3434 1254.8188 1274.3923 1278.9922 1286.8646 1294.0941 1320.8677 1337.1248 1340.2116 1345.0443 1353.2386 1369.2328 1384.9795 1402.6216 1404.8650 1407.2174 1421.9063 1448.1615 1456.4637 1468.2908 1475.6831 1479.1100 1480.5335 1480.8251 1487.5136 1497.8512 1497.9419 1521.3312 1535.5309 1570.2481 1626.7356 1636.4896 3018.5789 3020.3425 3025.1656 3036.2496 3038.4892 3043.9902 3064.7651 3066.6228 3077.5264 3087.2565 3088.7783 3090.4297 3094.7413 3124.4702 3232.7888 3553.6091 3677.1494 7.1250 4.2208 5.0931 8.9252 4.1998 4.0045 4.4136 2.5080 4.5006 2.1621 4.1256 6.3141 10.5378 5.6824 5.0948 1.4511 5.0704 2.2512 2.2533 2.9992 2.4719 3.4608 7.8293 6.3928 3.7599 1.2675 4.5649 6.2071 6.9714 6.6325 5.1281 4.7830 4.2656 5.3128 11.7131 1.7621 6.3622 2.5643 7.2886 7.8298 6.8918 8.2420 7.4484 6.2189 4.0460 1.2692 1.2792 6.9907 8.2690 6.6938 2.5126 1.3952 1.3447 1.6258 3.7355 1.5881 3.8585 8.0702 2.9536 2.9824 2.3159 9.6689 2.3653 2.1247 2.3517 5.1658 1.9965 2.2773 2.7343 4.8499 4.3361 1.8153 1.6227 2.9267 1.6141 1.1329 1.2264 1.3827 1.8784 3.0800 3.3505 1.3898 1.2681 1.5874 1.3494 3.2575 7.8835 1.0927 1.0667 1.0648 1.0542 1.0442 2.1370 1.2424 1.1009 1.8221 2.9698 4.6432 4.3663 1.3986 1.0358 1.0370 1.0650 1.0628 1.0630 1.0637 1.0963 1.1009 1.1002 1.1032 1.1011 1.1021 1.1025 1.0998 1.0918 1.0486 1.1038 0.0030 0.0040 0.0076 0.0160 0.0114 0.0114 0.0164 0.0108 0.0230 0.0143 0.0313 0.0601 0.1480 0.1245 0.1330 0.0472 0.1676 0.0799 0.0821 0.1208 0.1104 0.1776 0.4472 0.4176 0.2582 0.0916 0.3846 0.5324 0.6755 0.7092 0.5683 0.5527 0.5780 0.8053 2.0259 0.3147 1.2492 0.5357 1.8415 2.0870 2.0274 2.5235 2.4301 2.0593 1.3884 0.4453 0.4530 2.5338 3.1507 2.9771 1.1679 0.6625 0.6509 0.8236 1.9593 0.8412 2.1297 4.9837 1.8822 1.9137 1.5359 6.7102 1.6755 1.5766 1.7715 3.9291 1.5659 1.8682 2.3639 4.4993 4.1491 1.7496 1.5833 2.8878 1.6592 1.1934 1.2978 1.4739 2.0267 3.4022 3.7866 1.6109 1.4745 1.8521 1.6074 4.0250 9.8530 1.3879 1.3687 1.3726 1.3615 1.3491 2.7859 1.6422 1.4555 2.4847 4.1256 6.7454 6.8076 2.2068 5.5605 5.5736 5.7422 5.7725 5.7820 5.8070 6.0667 6.0998 6.1391 6.1954 6.1897 6.2016 6.2210 6.3260 6.7228 7.8016 8.7935 1.8514 1.6856 5.4752 2.3830 0.5995 6.8782 8.5906 0.2629 4.3754 0.4086 7.2448 2.0157 2.8375 14.3058 1.0329 0.6992 0.2474 6.8928 2.6504 8.4740 3.2597 4.6972 11.1433 12.9794 2.1571 286.6607 5.2366 5.8031 2.2837 25.4660 17.5092 22.0093 23.3361 12.2760 4.1398 33.5180 2.2173 10.8853 37.3952 116.7983 10.4072 21.4189 67.4774 21.4198 18.4269 7.9395 8.1927 46.2048 23.6839 5.8959 42.0775 5.4346 12.6196 3.0826 26.4339 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prodiamine CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1000 654 91 91 2329.7085129857 41 41 41 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 -0.0506534487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.169673 0.000000 2.173146 2.172926 0.000000 6.460646 5.948516 6.825637 0.000000 5.471997 5.382474 6.505123 2.161334 0.000000 6.436863 6.895146 5.913051 5.476946 6.257261 0.000000 5.832828 5.966607 4.629757 6.219239 7.011312 2.164991 0.000000 6.350944 6.404195 6.347549 2.804095 3.931383 2.805324 4.117756 0.000000 5.411441 5.157285 6.045709 1.231299 1.242302 5.276816 5.982750 2.864505 0.000000 5.591427 5.847543 4.822930 5.239973 5.997674 1.234610 1.240257 2.959792 4.978770 0.000000 2.959493 2.921253 4.205482 3.934861 2.651553 6.230483 6.269198 4.858821 2.840587 5.573556 0.000000 5.034453 5.070700 5.022729 2.833838 3.526770 2.874825 3.592971 1.359336 2.468839 2.520328 3.745082 0.000000 7.042070 7.300066 7.412214 2.911424 3.691321 3.784418 5.431376 1.474599 2.952711 4.216059 5.244026 2.495400 0.000000 7.420852 7.261582 7.044212 3.629533 5.201386 2.784997 3.971474 1.471800 4.048679 3.035282 6.096867 2.466299 2.490612 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3.455850 2.705857 3.712981 4.166148 2.392818 3.654821 2.458818 4.891767 4.375093 4.998570 5.525855 2.761689 1.396364 2.434914 1.372770 0.000000 7.787456 8.556461 8.706281 4.661478 4.357030 5.405946 7.258237 3.850987 4.321847 6.025894 6.059833 4.477232 2.515420 4.910751 1.529499 5.422527 4.568455 5.577606 5.602388 6.532080 6.512192 0.000000 9.618659 9.071444 9.010356 4.876090 6.895517 4.947965 5.741663 3.835136 5.758823 5.157321 8.086091 4.785866 4.438655 2.518441 5.917082 1.529752 5.773588 5.281644 7.014121 7.261286 6.490696 6.735890 0.000000 1.363830 1.365840 1.344713 5.832595 5.275699 5.838627 4.976397 5.721400 4.951149 4.836061 2.874950 4.362665 6.633276 6.619254 6.441274 7.576318 3.814462 3.778143 2.537509 1.496997 2.476151 7.807727 8.655931 0.000000 7.987246 8.274925 8.235064 3.785888 4.742034 3.828043 5.688522 2.048098 4.003042 4.510672 6.321606 3.299782 1.092240 2.458752 2.139500 2.908777 4.066041 4.344315 5.426560 6.080528 5.628465 2.706184 4.085523 7.555017 0.000000 7.407879 7.466061 7.873941 2.282669 3.220985 4.772030 6.250016 2.139798 2.589579 5.070068 5.227837 3.022000 1.094769 3.014468 2.176491 3.038452 3.188008 4.393081 4.571561 5.545039 5.455404 2.760588 4.506308 6.979801 1.749385 0.000000 7.121263 6.812494 6.447504 4.060495 5.628608 2.600390 3.191729 2.099343 4.415263 2.495030 6.096592 2.538308 3.411222 1.089128 4.545646 2.136945 3.807197 2.623935 4.847520 4.805462 3.862380 5.823954 2.721603 6.185463 3.504866 3.932663 0.000000 8.030555 8.081225 7.655698 4.559608 5.978862 2.529547 4.101236 2.103769 4.902682 3.188681 6.896297 3.186198 2.751375 1.094143 3.860983 2.172631 4.482405 3.581617 5.708085 5.867086 4.971561 4.858827 2.751518 7.312869 2.321186 3.466907 1.765107 0.000000 5.692847 6.410454 6.632506 3.483314 2.841088 4.492667 5.898866 2.845377 2.714359 4.709986 3.989929 2.832948 2.179861 4.269027 1.092455 5.035451 2.605853 3.903802 3.477529 4.431003 4.591800 2.150360 6.490844 5.675964 3.060757 2.549128 4.898920 4.573671 0.000000 6.431268 7.312725 7.030794 4.569134 4.494522 3.414846 5.236761 2.711267 4.061434 4.039237 5.342247 3.072791 2.146711 3.815946 1.094730 4.879876 3.597615 3.791869 4.525827 5.057645 4.752568 2.169385 6.121638 6.350796 2.476260 3.065473 4.477618 3.703765 1.756804 0.000000 8.059283 7.393910 7.727245 2.784506 4.887470 4.823281 5.519059 2.722176 3.758763 4.739218 6.164982 3.411291 3.368190 2.152964 4.833778 1.093813 4.004359 4.260909 5.242830 5.744364 5.311627 5.780792 2.168103 7.135768 3.556291 3.138458 2.464716 3.065073 5.107470 5.297241 0.000000 8.904954 8.596969 8.794158 3.445928 5.281223 4.832834 6.133224 2.746088 4.315574 5.181321 6.970365 3.941852 2.709016 2.169509 4.220746 1.093292 4.665502 4.943493 6.066379 6.685429 6.199017 4.822737 2.159025 8.161101 2.409604 2.514128 3.049430 2.532263 4.818624 4.698437 1.759533 0.000000 3.599353 3.706372 2.314400 5.813211 6.042516 3.695412 2.357236 4.572627 5.242891 2.547690 4.528612 3.422355 5.806144 5.034682 5.893833 6.244595 3.841844 2.131243 3.412356 2.124868 1.080308 7.405546 7.039640 2.661863 6.449079 6.440448 4.372612 5.522631 5.545898 5.511323 6.086333 6.996407 0.000000 8.115562 8.705763 9.111809 4.326297 3.967005 6.165129 7.917773 4.186237 4.098867 6.678715 6.043934 4.816427 2.775953 5.239819 2.176736 5.474399 4.685618 6.068413 5.745043 6.842622 6.963595 1.094439 6.833260 8.110036 3.069209 2.570366 6.186565 5.339486 2.513754 3.082371 5.698198 4.766297 7.931043 0.000000 7.748361 8.757854 8.861351 5.467228 4.782392 5.917661 7.730400 4.678302 4.936964 6.528153 6.233450 5.103508 3.471858 5.819671 2.172441 6.451152 5.077178 6.082373 5.902808 6.804101 6.874460 1.093023 7.768634 7.955451 3.712285 3.768888 6.665316 5.735041 2.479636 2.514155 6.787292 5.897995 7.724798 1.767695 0.000000 8.658685 9.408379 9.421129 5.269727 5.296200 5.444747 7.456496 4.122161 5.115398 6.242234 7.025304 4.984156 2.772832 4.907335 2.179319 5.366036 5.322676 6.017558 6.451309 7.281434 7.089294 1.094361 6.517918 8.611048 2.508823 3.109547 5.888216 4.641462 3.069467 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6.940484 2.512638 2.496829 7.958143 7.253671 8.367106 7.068526 1.768193 1.768523 0.000000 2.458928 2.307766 3.861536 4.851115 3.577523 6.906337 6.696847 5.765720 3.812181 6.147040 1.008306 4.574526 6.227121 6.950984 5.918658 7.592746 3.347668 4.784088 2.056659 2.636154 3.998700 7.000773 8.916093 2.532295 7.297043 6.232242 6.849745 7.756396 4.922527 6.215612 7.005905 7.909763 4.705203 7.001630 7.103450 7.977868 9.587238 8.864633 9.499746 0.000000 3.864019 3.852309 5.214952 3.644557 1.944520 6.684611 6.975361 4.967292 2.540917 6.162251 1.010356 4.056773 5.090740 6.266660 4.781665 6.731750 2.646745 4.767476 2.041573 3.327531 4.471045 5.672817 8.171572 3.883876 6.182301 4.906659 6.422445 7.064095 3.761947 5.327182 6.168943 6.841516 5.413879 5.501745 5.840517 6.684118 8.822875 8.320644 8.671328 1.729301 0.000000 C13H17F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3701,-.4285,.8662;4.3247,-.1595,-1.2862;4.2701,1.5726,.0247;-1.3585,-1.851,-1.7605;-.0623,-3.2241,-.7089;-1.3463,2.4197,1.6685;.1852,3.6324,.7352;-1.9128,.1405,.1341;-.4538,-2.071,-.9548;-.3686,2.5388,.924;2.3409,-2.134,-.4499;-.5576,.1867,.0386;-2.6468,-1.0022,.7085;-2.7514,1.2184,-.4145;-1.9856,-1.6142,1.9461;-3.6226,.7347,-1.581;.2129,-.9612,-.3155;.194,1.371,.2899;1.6429,-1.0064,-.273;2.3049,.2501,-.1002;1.5834,1.3905,.1518;-2.8878,-2.684,2.5635;-4.4739,1.8821,-2.1278;3.8001,.3211,-.1203;-3.6142,-.5925,1.0073;-2.8583,-1.771,-.0416;-2.1109,2.0179,-.7843;-3.377,1.6305,.383;-1.0196,-2.061,1.6999;-1.7914,-.815,2.6685;-2.9733,.3353,-2.3655;-4.2718,-.0818,-1.2539;2.1026,2.3178,.3454;-3.0792,-3.494,1.8529;-2.4207,-3.1202,3.4502;-3.8529,-2.2639,2.8631;-5.1389,2.2823,-1.356;-3.8463,2.7034,-2.4881;-5.0943,1.5433,-2.9618;3.34,-2.1254,-.585;1.8623,-3.0211,-.5194; 0.3157198 0.1729432 0.1404648 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= 630 RedAO= T EigKep= 1.36D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.41D-07 NBFU= 626 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.30413137230 -1325.30413137 1 1.320490584761e+03 -7.766133267283e+03 2.790661048177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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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0.51606 0.51736 0.52207 0.54102 0.54782 0.55576 0.56386 0.57086 0.57745 0.57790 0.59298 0.59684 0.60659 0.61480 0.62494 0.62691 0.63398 0.64387 0.64992 0.65708 0.66491 0.66705 0.67307 0.67829 0.68154 0.68672 0.69241 0.69935 0.70255 0.70526 0.71427 0.71693 0.72417 0.72961 0.73410 0.73576 0.74444 0.75077 0.75671 0.76185 0.76576 0.76736 0.77613 0.78127 0.78577 0.79159 0.80417 0.80718 0.81430 0.83596 0.84361 0.85567 0.86142 0.88096 0.89440 0.89706 0.90330 0.90780 0.92661 0.93069 0.93586 0.94258 0.94741 0.95967 0.96482 0.96902 0.97728 0.98635 1.00044 1.00290 1.01502 1.01739 1.02816 1.05427 1.05857 1.06220 1.07243 1.08416 1.08729 1.10594 1.12252 1.13700 1.14409 1.16060 1.16649 1.17108 1.18744 1.19424 1.19824 1.20589 1.21366 1.22536 1.23205 1.23847 1.24085 1.24721 1.25996 1.26468 1.27797 1.28237 1.29746 1.30787 1.32763 1.33156 1.34391 1.35680 1.36591 1.38177 1.38597 1.40036 1.41126 1.42514 1.43189 1.43572 1.44620 1.45238 1.45598 1.46336 1.46651 1.47947 1.48516 1.49405 1.50030 1.50361 1.52035 1.52321 1.53171 1.53696 1.54633 1.54935 1.56043 1.56452 1.57445 1.58118 1.58970 1.59232 1.59542 1.60664 1.61075 1.61232 1.62181 1.62588 1.63718 1.64094 1.64396 1.65217 1.65849 1.67235 1.68550 1.69744 1.70400 1.71504 1.71720 1.73222 1.73751 1.74428 1.75007 1.75478 1.76001 1.77207 1.77925 1.78960 1.79324 1.80495 1.81166 1.82814 1.83656 1.84101 1.84779 1.85486 1.87073 1.88882 1.89209 1.89831 1.90388 1.90897 1.93431 1.94598 1.95501 1.96951 1.96982 1.97694 1.99277 2.02115 2.03629 2.04703 2.06627 2.07340 2.09174 2.12036 2.12544 2.12890 2.14350 2.15319 2.15624 2.16368 2.17269 2.19951 2.20258 2.20960 2.21512 2.22096 2.24675 2.25118 2.25706 2.27684 2.31303 2.31438 2.32867 2.33872 2.35326 2.36240 2.36489 2.37708 2.39075 2.40341 2.42907 2.44667 2.45383 2.46338 2.47062 2.48510 2.49280 2.51804 2.53037 2.54082 2.54387 2.54669 2.55852 2.56950 2.57680 2.58675 2.59597 2.60458 2.62195 2.63712 2.64240 2.65453 2.66614 2.66787 2.68458 2.68927 2.69401 2.71186 2.72132 2.72928 2.74365 2.75526 2.76431 2.77500 2.78253 2.79749 2.80680 2.81888 2.82269 2.82913 2.83550 2.84486 2.85063 2.85654 2.86989 2.88316 2.89185 2.89726 2.91621 2.92549 2.93666 2.93875 2.95258 2.96493 2.97708 2.98904 3.00368 3.03564 3.04440 3.05876 3.07737 3.10902 3.11694 3.12423 3.14416 3.15714 3.16839 3.19255 3.21484 3.23138 3.25702 3.29019 3.29600 3.32727 3.34356 3.37064 3.37542 3.40254 3.42235 3.42876 3.44930 3.51664 3.54359 3.55187 3.57414 3.63460 3.64902 3.68287 3.69898 3.72350 3.73189 3.73865 3.75134 3.75695 3.75766 3.77422 3.78524 3.80033 3.80448 3.81318 3.81937 3.82728 3.83563 3.84336 3.85069 3.87603 3.88140 3.89172 3.89862 3.91947 3.93880 3.94239 3.98121 4.06012 4.10189 4.10821 4.14043 4.14960 4.16922 4.17954 4.19998 4.29443 4.30218 4.52694 4.53200 4.63743 4.73280 4.75289 4.77001 4.80866 4.86256 4.88359 4.93796 5.02639 5.04373 5.07697 5.08447 5.10225 5.10900 5.12145 5.15793 5.21945 5.23027 5.70796 5.73434 6.22603 6.23634 6.30664 6.34887 6.35660 6.37636 6.40343 6.43594 6.48688 6.68764 6.75658 23.48892 23.63319 23.86307 23.86634 23.89394 23.91152 23.93459 23.94110 23.96978 23.97731 23.98921 24.01750 24.12864 35.38391 35.40510 35.62931 35.68973 49.88673 49.89162 49.97788 49.98423 66.74054 66.76363 66.83233 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 40 41 F F F O O O O N 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 -0.082621 -0.089008 -0.140540 -0.075323 -0.101049 -0.075003 -0.084956 0.742058 -0.096482 -0.186703 -0.424262 -0.131103 -0.483320 -0.222371 -0.075532 -0.039136 -0.262066 -0.411806 -0.118828 -0.339610 -0.629103 -0.653487 -0.664571 1.396556 0.196937 0.187368 0.203169 0.184684 0.191072 0.164831 0.162109 0.161280 0.205309 0.152014 0.154955 0.154332 0.149947 0.150366 0.155007 0.331721 0.343165 -0.00000 -0.1737 -4.2402 -0.4150 4.2640 -132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465 15.5204 -15.5735 0.0531 -8.3358 -2.4478 -13.3465 -7.8137 -64.0760 1.0676 62.2365 -25.7741 -4.2835 25.3445 -2.8784 -17.0362 29.7820 -5834.0112 -3282.9300 -1369.7621 -87.5261 -37.0050 -63.6326 -85.8721 -6.9356 -2.0783 -1386.9335 -1217.9177 -761.4284 16.2032 -16.2480 11.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Wavefunction prodiamine CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3041314 RMSD=2.294e-09 Dipole=0.0420609,-1.651104,-0.2939835 Quadrupole=11.8454952,-16.3212126,4.4757174,4.9372364,0.8758974,5.9397205 PG=C01 [X(C13H17F3N4O4)] 0 -4.1248168168 -0.0437417228 -1.3795133692 0 -4.3069522249 -0.3718046441 0.7574659302 0 -4.1045595379 1.6485619125 -0.0163331226 0 1.2849629881 -2.3207688614 1.3203713661 0 0.1007983542 -3.3113438041 -0.1922020793 0 1.6589960735 2.7191914308 -0.7905141213 0 0.0432792813 3.6838071374 0.2800747516 0 2.0475850801 0.0908068049 0.1097275979 0 0.4698316642 -2.2825460737 0.3983095615 0 0.6083892491 2.6646208385 -0.1443640563 0 -2.2556473233 -2.1107997705 -0.3834833947 0 0.6901744584 0.1553805143 0.0771707648 0 2.8325900712 -0.8769188064 -0.6787624317 0 2.8287340613 0.9497914592 1.0142422884 0 2.3034990023 -1.1065913632 -2.0967300118 0 3.5685171564 0.1377921174 2.0852055856 0 -0.1194709043 -1.0186756888 0.0237251686 0 -0.0244401195 1.3882342774 0.0855205513 0 -1.5370447855 -1.001950991 -0.1734074913 0 -2.1705325766 0.2759207486 -0.0611514147 0 -1.420513154 1.4166294018 0.0829009095 0 3.2606328591 -1.9981964306 -2.8893856117 0 4.3627870965 1.0636295908 3.008299661 0 -3.6590043041 0.3895368579 -0.1731470706 0 3.8283648608 -0.4346123977 -0.7548327323 0 2.9593086621 -1.8274529597 -0.1506091668 0 2.1566351046 1.6399117198 1.5223932931 0 3.5375234581 1.5416817438 0.4273584064 0 1.3144786156 -1.5703266292 -2.0810167296 0 2.1911713877 -0.1349094105 -2.5883096535 0 2.837523883 -0.4374949452 2.6606364047 0 4.2446891422 -0.5805961294 1.6140392236 0 -1.9114409547 2.3788035777 0.0995341127 0 3.3712900119 -2.9769831191 -2.4123852093 0 2.8881800486 -2.160733215 -3.9040580237 0 4.2542108423 -1.5455175285 -2.9636191113 0 5.1081254516 1.6357793064 2.4468131871 0 3.7047032854 1.7769016707 3.5146686422 0 4.8893421829 0.4899663769 3.7756292335 0 -3.2634636298 -2.1052332547 -0.3525517984 0 -1.7916966859 -2.9991169863 -0.5117872224 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1248,-.0437,-1.3795;-4.307,-.3718,.7575;-4.1046,1.6486,-.0163;1.285,-2.3208,1.3204;.1008,-3.3113,-.1922;1.659,2.7192,-.7905;.0433,3.6838,.2801;2.0476,.0908,.1097;.4698,-2.2825,.3983;.6084,2.6646,-.1444;-2.2556,-2.1108,-.3835;.6902,.1554,.0772;2.8326,-.8769,-.6788;2.8287,.9498,1.0142;2.3035,-1.1066,-2.0967;3.5685,.1378,2.0852;-.1195,-1.0187,.0237;-.0244,1.3882,.0855;-1.537,-1.002,-.1734;-2.1705,.2759,-.0612;-1.4205,1.4166,.0829;3.2606,-1.9982,-2.8894;4.3628,1.0636,3.0083;-3.659,.3895,-.1731;3.8284,-.4346,-.7548;2.9593,-1.8275,-.1506;2.1566,1.6399,1.5224;3.5375,1.5417,.4274;1.3145,-1.5703,-2.081;2.1912,-.1349,-2.5883;2.8375,-.4375,2.6606;4.2447,-.5806,1.614;-1.9114,2.3788,.0995;3.3713,-2.977,-2.4124;2.8882,-2.1607,-3.9041;4.2542,-1.5455,-2.9636;5.1081,1.6358,2.4468;3.7047,1.7769,3.5147;4.8893,.49,3.7756;-3.2635,-2.1052,-.3526;-1.7917,-2.9991,-.5118; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prodiamine CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1000 654 91 91 2329.7085129857 41 41 41 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 -0.0506534487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.169673 0.000000 2.173146 2.172926 0.000000 6.460646 5.948516 6.825637 0.000000 5.471997 5.382474 6.505123 2.161334 0.000000 6.436863 6.895146 5.913051 5.476946 6.257261 0.000000 5.832828 5.966607 4.629757 6.219239 7.011312 2.164991 0.000000 6.350944 6.404195 6.347549 2.804095 3.931383 2.805324 4.117756 0.000000 5.411441 5.157285 6.045709 1.231299 1.242302 5.276816 5.982750 2.864505 0.000000 5.591427 5.847543 4.822930 5.239973 5.997674 1.234610 1.240257 2.959792 4.978770 0.000000 2.959493 2.921253 4.205482 3.934861 2.651553 6.230483 6.269198 4.858821 2.840587 5.573556 0.000000 5.034453 5.070700 5.022729 2.833838 3.526770 2.874825 3.592971 1.359336 2.468839 2.520328 3.745082 0.000000 7.042070 7.300066 7.412214 2.911424 3.691321 3.784418 5.431376 1.474599 2.952711 4.216059 5.244026 2.495400 0.000000 7.420852 7.261582 7.044212 3.629533 5.201386 2.784997 3.971474 1.471800 4.048679 3.035282 6.096867 2.466299 2.490612 0.000000 6.554944 7.237708 7.278883 3.766726 3.652403 4.093678 5.805662 2.523432 3.312164 4.572436 4.972873 2.986843 1.530790 3.765997 0.000000 8.439468 8.002849 8.097839 3.441528 5.395201 4.310413 5.316016 2.493583 4.278494 4.485332 6.713530 3.509611 3.034921 1.534140 4.542835 0.000000 4.354580 4.300211 4.795487 2.312828 2.313324 4.218718 4.712276 2.436079 1.443939 3.758285 2.433476 1.427162 3.037803 3.680747 3.221000 4.380454 0.000000 4.583663 4.678585 4.089684 4.122632 4.709443 2.317939 2.304798 2.444830 3.717092 1.443081 4.176301 1.425017 3.725274 3.032385 4.050392 4.297870 2.409578 0.000000 3.011548 2.989314 3.693511 3.454618 2.831286 4.943925 4.965823 3.758172 2.448334 4.248233 1.337934 2.522442 4.400537 4.927457 4.296498 5.697992 1.431313 2.840423 0.000000 2.378968 2.377808 2.372048 4.537825 4.247892 4.600742 4.078123 4.225634 3.705183 3.665408 2.409892 2.866585 5.171240 5.157833 5.106063 6.128835 2.426940 2.421666 1.430687 0.000000 3.403615 3.461945 2.695876 4.776932 4.974314 3.455850 2.705857 3.712981 4.166148 2.392818 3.654821 2.458818 4.891767 4.375093 4.998570 5.525855 2.761689 1.396364 2.434914 1.372770 0.000000 7.787456 8.556461 8.706281 4.661478 4.357030 5.405946 7.258237 3.850987 4.321847 6.025894 6.059833 4.477232 2.515420 4.910751 1.529499 5.422527 4.568455 5.577606 5.602388 6.532080 6.512192 0.000000 9.618659 9.071444 9.010356 4.876090 6.895517 4.947965 5.741663 3.835136 5.758823 5.157321 8.086091 4.785866 4.438655 2.518441 5.917082 1.529752 5.773588 5.281644 7.014121 7.261286 6.490696 6.735890 0.000000 1.363830 1.365840 1.344713 5.832595 5.275699 5.838627 4.976397 5.721400 4.951149 4.836061 2.874950 4.362665 6.633276 6.619254 6.441274 7.576318 3.814462 3.778143 2.537509 1.496997 2.476151 7.807727 8.655931 0.000000 7.987246 8.274925 8.235064 3.785888 4.742034 3.828043 5.688522 2.048098 4.003042 4.510672 6.321606 3.299782 1.092240 2.458752 2.139500 2.908777 4.066041 4.344315 5.426560 6.080528 5.628465 2.706184 4.085523 7.555017 0.000000 7.407879 7.466061 7.873941 2.282669 3.220985 4.772030 6.250016 2.139798 2.589579 5.070068 5.227837 3.022000 1.094769 3.014468 2.176491 3.038452 3.188008 4.393081 4.571561 5.545039 5.455404 2.760588 4.506308 6.979801 1.749385 0.000000 7.121263 6.812494 6.447504 4.060495 5.628608 2.600390 3.191729 2.099343 4.415263 2.495030 6.096592 2.538308 3.411222 1.089128 4.545646 2.136945 3.807197 2.623935 4.847520 4.805462 3.862380 5.823954 2.721603 6.185463 3.504866 3.932663 0.000000 8.030555 8.081225 7.655698 4.559608 5.978862 2.529547 4.101236 2.103769 4.902682 3.188681 6.896297 3.186198 2.751375 1.094143 3.860983 2.172631 4.482405 3.581617 5.708085 5.867086 4.971561 4.858827 2.751518 7.312869 2.321186 3.466907 1.765107 0.000000 5.692847 6.410454 6.632506 3.483314 2.841088 4.492667 5.898866 2.845377 2.714359 4.709986 3.989929 2.832948 2.179861 4.269027 1.092455 5.035451 2.605853 3.903802 3.477529 4.431003 4.591800 2.150360 6.490844 5.675964 3.060757 2.549128 4.898920 4.573671 0.000000 6.431268 7.312725 7.030794 4.569134 4.494522 3.414846 5.236761 2.711267 4.061434 4.039237 5.342247 3.072791 2.146711 3.815946 1.094730 4.879876 3.597615 3.791869 4.525827 5.057645 4.752568 2.169385 6.121638 6.350796 2.476260 3.065473 4.477618 3.703765 1.756804 0.000000 8.059283 7.393910 7.727245 2.784506 4.887470 4.823281 5.519059 2.722176 3.758763 4.739218 6.164982 3.411291 3.368190 2.152964 4.833778 1.093813 4.004359 4.260909 5.242830 5.744364 5.311627 5.780792 2.168103 7.135768 3.556291 3.138458 2.464716 3.065073 5.107470 5.297241 0.000000 8.904954 8.596969 8.794158 3.445928 5.281223 4.832834 6.133224 2.746088 4.315574 5.181321 6.970365 3.941852 2.709016 2.169509 4.220746 1.093292 4.665502 4.943493 6.066379 6.685429 6.199017 4.822737 2.159025 8.161101 2.409604 2.514128 3.049430 2.532263 4.818624 4.698437 1.759533 0.000000 3.599353 3.706372 2.314400 5.813211 6.042516 3.695412 2.357236 4.572627 5.242891 2.547690 4.528612 3.422355 5.806144 5.034682 5.893833 6.244595 3.841844 2.131243 3.412356 2.124868 1.080308 7.405546 7.039640 2.661863 6.449079 6.440448 4.372612 5.522631 5.545898 5.511323 6.086333 6.996407 0.000000 8.115562 8.705763 9.111809 4.326297 3.967005 6.165129 7.917773 4.186237 4.098867 6.678715 6.043934 4.816427 2.775953 5.239819 2.176736 5.474399 4.685618 6.068413 5.745043 6.842622 6.963595 1.094439 6.833260 8.110036 3.069209 2.570366 6.186565 5.339486 2.513754 3.082371 5.698198 4.766297 7.931043 0.000000 7.748361 8.757854 8.861351 5.467228 4.782392 5.917661 7.730400 4.678302 4.936964 6.528153 6.233450 5.103508 3.471858 5.819671 2.172441 6.451152 5.077178 6.082373 5.902808 6.804101 6.874460 1.093023 7.768634 7.955451 3.712285 3.768888 6.665316 5.735041 2.479636 2.514155 6.787292 5.897995 7.724798 1.767695 0.000000 8.658685 9.408379 9.421129 5.269727 5.296200 5.444747 7.456496 4.122161 5.115398 6.242234 7.025304 4.984156 2.772832 4.907335 2.179319 5.366036 5.322676 6.017558 6.451309 7.281434 7.089294 1.094361 6.517918 8.611048 2.508823 3.109547 5.888216 4.641462 3.069467 2.527213 5.904826 4.678260 7.924548 1.769887 1.768885 0.000000 10.134534 9.773841 9.536290 5.616023 7.517430 4.852892 5.877231 4.149195 6.408074 5.293424 8.733418 5.227339 4.610958 2.778212 6.002525 2.178329 6.343914 5.655105 7.614556 7.817798 6.946886 6.715209 1.094601 9.234710 4.021796 4.833011 3.092873 2.560047 6.721020 6.082468 3.082177 2.520189 7.438825 6.921415 7.724974 6.334240 0.000000 9.411118 8.741037 8.571408 5.240323 7.253914 4.858747 5.244513 4.145188 6.054354 4.874805 8.113913 4.851093 5.038671 2.775530 6.462639 2.179126 5.884407 5.081007 6.985689 7.039732 6.178565 7.447179 1.094642 8.351584 4.809857 5.194348 2.526745 3.100768 6.944696 6.572073 2.526841 3.075999 6.600493 7.605298 8.438553 7.301277 1.769131 0.000000 10.397856 9.717190 9.829120 5.188456 7.288607 6.021150 6.775238 4.655507 6.214916 6.198550 8.666780 5.605671 5.093153 3.476033 6.612124 2.173968 6.437468 6.210398 7.688898 8.037943 7.369479 7.298361 1.093227 9.416854 4.744007 4.950839 3.723860 3.760909 7.164130 6.940484 2.512638 2.496829 7.958143 7.253671 8.367106 7.068526 1.768193 1.768523 0.000000 2.458928 2.307766 3.861536 4.851115 3.577523 6.906337 6.696847 5.765720 3.812181 6.147040 1.008306 4.574526 6.227121 6.950984 5.918658 7.592746 3.347668 4.784088 2.056659 2.636154 3.998700 7.000773 8.916093 2.532295 7.297043 6.232242 6.849745 7.756396 4.922527 6.215612 7.005905 7.909763 4.705203 7.001630 7.103450 7.977868 9.587238 8.864633 9.499746 0.000000 3.864019 3.852309 5.214952 3.644557 1.944520 6.684611 6.975361 4.967292 2.540917 6.162251 1.010356 4.056773 5.090740 6.266660 4.781665 6.731750 2.646745 4.767476 2.041573 3.327531 4.471045 5.672817 8.171572 3.883876 6.182301 4.906659 6.422445 7.064095 3.761947 5.327182 6.168943 6.841516 5.413879 5.501745 5.840517 6.684118 8.822875 8.320644 8.671328 1.729301 0.000000 C13H17F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3701,-.4285,.8662;4.3247,-.1595,-1.2862;4.2701,1.5726,.0247;-1.3585,-1.851,-1.7605;-.0623,-3.2241,-.7089;-1.3463,2.4197,1.6685;.1852,3.6324,.7352;-1.9128,.1405,.1341;-.4538,-2.071,-.9548;-.3686,2.5388,.924;2.3409,-2.134,-.4499;-.5576,.1867,.0386;-2.6468,-1.0022,.7085;-2.7514,1.2184,-.4145;-1.9856,-1.6142,1.9461;-3.6226,.7347,-1.581;.2129,-.9612,-.3155;.194,1.371,.2899;1.6429,-1.0064,-.273;2.3049,.2501,-.1002;1.5834,1.3905,.1518;-2.8878,-2.684,2.5635;-4.4739,1.8821,-2.1278;3.8001,.3211,-.1203;-3.6142,-.5925,1.0073;-2.8583,-1.771,-.0416;-2.1109,2.0179,-.7843;-3.377,1.6305,.383;-1.0196,-2.061,1.6999;-1.7914,-.815,2.6685;-2.9733,.3353,-2.3655;-4.2718,-.0818,-1.2539;2.1026,2.3178,.3454;-3.0792,-3.494,1.8529;-2.4207,-3.1202,3.4502;-3.8529,-2.2639,2.8631;-5.1389,2.2823,-1.356;-3.8463,2.7034,-2.4881;-5.0943,1.5433,-2.9618;3.34,-2.1254,-.585;1.8623,-3.0211,-.5194; 0.3157198 0.1729432 0.1404648 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= 630 RedAO= T EigKep= 1.36D-06 NBF= 630 NBsUse= 626 1.00D-06 EigRej= 5.41D-07 NBFU= 626 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.30413137230 -1325.30413137 1 1.320490584761e+03 -7.766133267283e+03 2.790661048177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323752990 LenY= 11323324620 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 2.5393 488.26 0.0321 0.000 91 92 0.67182 91 93 -0.20541 -1325.21081298 2 Singlet-A 2.7544 450.13 0.0526 0.000 90 93 -0.11418 91 92 0.21318 91 93 0.65910 3 Singlet-A 3.2010 387.33 0.1166 0.000 90 92 0.69169 4 Singlet-A 3.5515 349.10 0.1727 0.000 88 93 -0.24877 90 93 0.62607 91 93 0.11533 5 Singlet-A 3.8510 321.95 0.0028 0.000 83 92 0.13950 84 92 -0.16889 87 92 0.31694 89 92 0.53410 89 93 -0.10226 90 92 0.10048 6 Singlet-A 3.9829 311.29 0.0540 0.000 88 92 0.20466 88 93 0.54375 89 93 -0.24188 90 93 0.26764 7 Singlet-A 4.4745 277.09 0.0688 0.000 81 93 0.11123 83 93 0.15721 84 93 0.16027 87 93 -0.13394 88 93 0.16597 89 92 0.10792 89 93 0.37730 90 94 0.12324 91 94 0.36070 91 95 -0.18282 8 Singlet-A 4.5334 273.49 0.1241 0.000 81 92 0.18300 81 93 -0.11014 83 93 -0.10068 84 92 -0.16496 87 92 0.23801 89 92 -0.19598 89 93 -0.20276 91 94 0.47615 91 95 -0.10691 9 Singlet-A 4.5864 270.33 0.0490 0.000 80 92 -0.11707 81 92 0.45521 83 92 -0.18896 83 93 0.11173 84 92 -0.21933 84 93 0.11673 87 92 0.13133 89 93 0.20264 91 94 -0.24332 10 Singlet-A 4.7265 262.32 0.0295 0.000 81 92 -0.17783 83 92 0.20108 87 92 0.36185 88 92 0.24156 89 92 -0.31000 89 93 0.24928 91 95 0.21556 PT15337.900S 2023-02-24T03:26:20.000 -24.73269 -24.72628 -24.72557 -19.17722 -19.17654 -19.16967 -19.16753 -14.57103 -14.56531 -14.36032 -14.35744 -10.44892 -10.28589 -10.27456 -10.25268 -10.24495 -10.22566 -10.22165 -10.20409 -10.20382 -10.16700 -10.16338 -10.15431 -10.15344 -1.33398 -1.25121 -1.24910 -1.24294 -1.24083 -1.07443 -1.06585 -0.98534 -0.97156 -0.89581 -0.85102 -0.83045 -0.79294 -0.77924 -0.74603 -0.72952 -0.71509 -0.69710 -0.67547 -0.64085 -0.62928 -0.61437 -0.61148 -0.60248 -0.59779 -0.59434 -0.57743 -0.56292 -0.55927 -0.55073 -0.54558 -0.54162 -0.53157 -0.52338 -0.50162 -0.49884 -0.49212 -0.48411 -0.47779 -0.46359 -0.45796 -0.45541 -0.45019 -0.43659 -0.43235 -0.43120 -0.41818 -0.41375 -0.40854 -0.39647 -0.38448 -0.36823 -0.36283 -0.36014 -0.35006 -0.34728 -0.34445 -0.34328 -0.33935 -0.33371 -0.33191 -0.32950 -0.32132 -0.31257 -0.30255 -0.25612 -0.23223 -0.11227 -0.10617 -0.04251 -0.02605 0.00368 0.01445 0.01972 0.02358 0.03094 0.03452 0.03723 0.04196 0.04584 0.05438 0.05927 0.06069 0.06423 0.06576 0.06750 0.07233 0.07968 0.08300 0.08653 0.08872 0.09375 0.09860 0.10243 0.10410 0.10754 0.11083 0.11363 0.11795 0.11985 0.12258 0.12380 0.13507 0.14048 0.14174 0.14467 0.14862 0.15053 0.15390 0.15511 0.16023 0.16174 0.16636 0.16811 0.16926 0.17282 0.17841 0.18013 0.18364 0.18737 0.18892 0.19115 0.19831 0.19988 0.20138 0.20206 0.20636 0.21013 0.21205 0.21303 0.21713 0.21948 0.22393 0.22626 0.22869 0.23171 0.23395 0.23658 0.24353 0.24521 0.24942 0.25085 0.25453 0.25832 0.26349 0.26583 0.26728 0.26866 0.27598 0.27863 0.28120 0.28288 0.28831 0.29115 0.29222 0.29351 0.29839 0.30580 0.30656 0.31064 0.31115 0.31370 0.31775 0.32263 0.32924 0.33163 0.33351 0.33868 0.34069 0.34406 0.34690 0.35332 0.35649 0.36148 0.36364 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1.24085 1.24721 1.25996 1.26468 1.27797 1.28237 1.29746 1.30787 1.32763 1.33156 1.34391 1.35680 1.36591 1.38177 1.38597 1.40036 1.41126 1.42514 1.43189 1.43572 1.44620 1.45238 1.45598 1.46336 1.46651 1.47947 1.48516 1.49405 1.50030 1.50361 1.52035 1.52321 1.53171 1.53696 1.54633 1.54935 1.56043 1.56452 1.57445 1.58118 1.58970 1.59232 1.59542 1.60664 1.61075 1.61232 1.62181 1.62588 1.63718 1.64094 1.64396 1.65217 1.65849 1.67235 1.68550 1.69744 1.70400 1.71504 1.71720 1.73222 1.73751 1.74428 1.75007 1.75478 1.76001 1.77207 1.77925 1.78960 1.79324 1.80495 1.81166 1.82814 1.83656 1.84101 1.84779 1.85486 1.87073 1.88882 1.89209 1.89831 1.90388 1.90897 1.93431 1.94598 1.95501 1.96951 1.96982 1.97694 1.99277 2.02115 2.03629 2.04703 2.06627 2.07340 2.09174 2.12036 2.12544 2.12890 2.14350 2.15319 2.15624 2.16368 2.17269 2.19951 2.20258 2.20960 2.21512 2.22096 2.24675 2.25118 2.25706 2.27684 2.31303 2.31438 2.32867 2.33872 2.35326 2.36240 2.36489 2.37708 2.39075 2.40341 2.42907 2.44667 2.45383 2.46338 2.47062 2.48510 2.49280 2.51804 2.53037 2.54082 2.54387 2.54669 2.55852 2.56950 2.57680 2.58675 2.59597 2.60458 2.62195 2.63712 2.64240 2.65453 2.66614 2.66787 2.68458 2.68927 2.69401 2.71186 2.72132 2.72928 2.74365 2.75526 2.76431 2.77500 2.78253 2.79749 2.80680 2.81888 2.82269 2.82913 2.83550 2.84486 2.85063 2.85654 2.86989 2.88316 2.89185 2.89726 2.91621 2.92549 2.93666 2.93875 2.95258 2.96493 2.97708 2.98904 3.00368 3.03564 3.04440 3.05876 3.07737 3.10902 3.11694 3.12423 3.14416 3.15714 3.16839 3.19255 3.21484 3.23138 3.25702 3.29019 3.29600 3.32727 3.34356 3.37064 3.37542 3.40254 3.42235 3.42876 3.44930 3.51664 3.54359 3.55187 3.57414 3.63460 3.64902 3.68287 3.69898 3.72350 3.73189 3.73865 3.75134 3.75695 3.75766 3.77422 3.78524 3.80033 3.80448 3.81318 3.81937 3.82728 3.83563 3.84336 3.85069 3.87603 3.88140 3.89172 3.89862 3.91947 3.93880 3.94239 3.98121 4.06012 4.10189 4.10821 4.14043 4.14960 4.16922 4.17954 4.19998 4.29443 4.30218 4.52694 4.53200 4.63743 4.73280 4.75289 4.77001 4.80866 4.86256 4.88359 4.93796 5.02639 5.04373 5.07697 5.08447 5.10225 5.10900 5.12145 5.15793 5.21945 5.23027 5.70796 5.73434 6.22603 6.23634 6.30664 6.34887 6.35660 6.37636 6.40343 6.43594 6.48688 6.68764 6.75658 23.48892 23.63319 23.86307 23.86634 23.89394 23.91152 23.93459 23.94110 23.96978 23.97731 23.98921 24.01750 24.12864 35.38391 35.40510 35.62931 35.68973 49.88673 49.89162 49.97788 49.98423 66.74054 66.76363 66.83233 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 40 41 F F F O O O O N 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 -0.082621 -0.089008 -0.140540 -0.075323 -0.101049 -0.075003 -0.084956 0.742058 -0.096482 -0.186703 -0.424262 -0.131103 -0.483320 -0.222371 -0.075532 -0.039136 -0.262066 -0.411806 -0.118828 -0.339610 -0.629103 -0.653487 -0.664571 1.396556 0.196937 0.187368 0.203169 0.184684 0.191072 0.164831 0.162109 0.161280 0.205309 0.152014 0.154955 0.154332 0.149947 0.150366 0.155007 0.331721 0.343165 -0.00000 -0.1737 -4.2402 -0.4150 4.2640 -132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465 15.5204 -15.5735 0.0531 -8.3358 -2.4478 -13.3465 -7.8137 -64.0760 1.0676 62.2365 -25.7741 -4.2835 25.3445 -2.8784 -17.0362 29.7820 -5834.0112 -3282.9300 -1369.7621 -87.5261 -37.0050 -63.6326 -85.8721 -6.9356 -2.0783 -1386.9335 -1217.9177 -761.4284 16.2032 -16.2480 11.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum prodiamine CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3041314 RMSD=2.563e-09 PG=C01 [X(C13H17F3N4O4)] 0 -4.1248168168 -0.0437417228 -1.3795133692 0 -4.3069522249 -0.3718046441 0.7574659302 0 -4.1045595379 1.6485619125 -0.0163331226 0 1.2849629881 -2.3207688614 1.3203713661 0 0.1007983542 -3.3113438041 -0.1922020793 0 1.6589960735 2.7191914308 -0.7905141213 0 0.0432792813 3.6838071374 0.2800747516 0 2.0475850801 0.0908068049 0.1097275979 0 0.4698316642 -2.2825460737 0.3983095615 0 0.6083892491 2.6646208385 -0.1443640563 0 -2.2556473233 -2.1107997705 -0.3834833947 0 0.6901744584 0.1553805143 0.0771707648 0 2.8325900712 -0.8769188064 -0.6787624317 0 2.8287340613 0.9497914592 1.0142422884 0 2.3034990023 -1.1065913632 -2.0967300118 0 3.5685171564 0.1377921174 2.0852055856 0 -0.1194709043 -1.0186756888 0.0237251686 0 -0.0244401195 1.3882342774 0.0855205513 0 -1.5370447855 -1.001950991 -0.1734074913 0 -2.1705325766 0.2759207486 -0.0611514147 0 -1.420513154 1.4166294018 0.0829009095 0 3.2606328591 -1.9981964306 -2.8893856117 0 4.3627870965 1.0636295908 3.008299661 0 -3.6590043041 0.3895368579 -0.1731470706 0 3.8283648608 -0.4346123977 -0.7548327323 0 2.9593086621 -1.8274529597 -0.1506091668 0 2.1566351046 1.6399117198 1.5223932931 0 3.5375234581 1.5416817438 0.4273584064 0 1.3144786156 -1.5703266292 -2.0810167296 0 2.1911713877 -0.1349094105 -2.5883096535 0 2.837523883 -0.4374949452 2.6606364047 0 4.2446891422 -0.5805961294 1.6140392236 0 -1.9114409547 2.3788035777 0.0995341127 0 3.3712900119 -2.9769831191 -2.4123852093 0 2.8881800486 -2.160733215 -3.9040580237 0 4.2542108423 -1.5455175285 -2.9636191113 0 5.1081254516 1.6357793064 2.4468131871 0 3.7047032854 1.7769016707 3.5146686422 0 4.8893421829 0.4899663769 3.7756292335 0 -3.2634636298 -2.1052332547 -0.3525517984 0 -1.7916966859 -2.9991169863 -0.5117872224 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H17F3N4O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1248,-.0437,-1.3795;-4.307,-.3718,.7575;-4.1046,1.6486,-.0163;1.285,-2.3208,1.3204;.1008,-3.3113,-.1922;1.659,2.7192,-.7905;.0433,3.6838,.2801;2.0476,.0908,.1097;.4698,-2.2825,.3983;.6084,2.6646,-.1444;-2.2556,-2.1108,-.3835;.6902,.1554,.0772;2.8326,-.8769,-.6788;2.8287,.9498,1.0142;2.3035,-1.1066,-2.0967;3.5685,.1378,2.0852;-.1195,-1.0187,.0237;-.0244,1.3882,.0855;-1.537,-1.002,-.1734;-2.1705,.2759,-.0612;-1.4205,1.4166,.0829;3.2606,-1.9982,-2.8894;4.3628,1.0636,3.0083;-3.659,.3895,-.1731;3.8284,-.4346,-.7548;2.9593,-1.8275,-.1506;2.1566,1.6399,1.5224;3.5375,1.5417,.4274;1.3145,-1.5703,-2.081;2.1912,-.1349,-2.5883;2.8375,-.4375,2.6606;4.2447,-.5806,1.614;-1.9114,2.3788,.0995;3.3713,-2.977,-2.4124;2.8882,-2.1607,-3.9041;4.2542,-1.5455,-2.9636;5.1081,1.6358,2.4468;3.7047,1.7769,3.5147;4.8893,.49,3.7756;-3.2635,-2.1052,-.3526;-1.7917,-2.9991,-.5118; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/prodiamine/gaussian/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prodiamine CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1089 A 1089 1579 1233 91 91 2329.7085129857 41 41 41 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 -0.0506534487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.169673 0.000000 2.173146 2.172926 0.000000 6.460646 5.948516 6.825637 0.000000 5.471997 5.382474 6.505123 2.161334 0.000000 6.436863 6.895146 5.913051 5.476946 6.257261 0.000000 5.832828 5.966607 4.629757 6.219239 7.011312 2.164991 0.000000 6.350944 6.404195 6.347549 2.804095 3.931383 2.805324 4.117756 0.000000 5.411441 5.157285 6.045709 1.231299 1.242302 5.276816 5.982750 2.864505 0.000000 5.591427 5.847543 4.822930 5.239973 5.997674 1.234610 1.240257 2.959792 4.978770 0.000000 2.959493 2.921253 4.205482 3.934861 2.651553 6.230483 6.269198 4.858821 2.840587 5.573556 0.000000 5.034453 5.070700 5.022729 2.833838 3.526770 2.874825 3.592971 1.359336 2.468839 2.520328 3.745082 0.000000 7.042070 7.300066 7.412214 2.911424 3.691321 3.784418 5.431376 1.474599 2.952711 4.216059 5.244026 2.495400 0.000000 7.420852 7.261582 7.044212 3.629533 5.201386 2.784997 3.971474 1.471800 4.048679 3.035282 6.096867 2.466299 2.490612 0.000000 6.554944 7.237708 7.278883 3.766726 3.652403 4.093678 5.805662 2.523432 3.312164 4.572436 4.972873 2.986843 1.530790 3.765997 0.000000 8.439468 8.002849 8.097839 3.441528 5.395201 4.310413 5.316016 2.493583 4.278494 4.485332 6.713530 3.509611 3.034921 1.534140 4.542835 0.000000 4.354580 4.300211 4.795487 2.312828 2.313324 4.218718 4.712276 2.436079 1.443939 3.758285 2.433476 1.427162 3.037803 3.680747 3.221000 4.380454 0.000000 4.583663 4.678585 4.089684 4.122632 4.709443 2.317939 2.304798 2.444830 3.717092 1.443081 4.176301 1.425017 3.725274 3.032385 4.050392 4.297870 2.409578 0.000000 3.011548 2.989314 3.693511 3.454618 2.831286 4.943925 4.965823 3.758172 2.448334 4.248233 1.337934 2.522442 4.400537 4.927457 4.296498 5.697992 1.431313 2.840423 0.000000 2.378968 2.377808 2.372048 4.537825 4.247892 4.600742 4.078123 4.225634 3.705183 3.665408 2.409892 2.866585 5.171240 5.157833 5.106063 6.128835 2.426940 2.421666 1.430687 0.000000 3.403615 3.461945 2.695876 4.776932 4.974314 3.455850 2.705857 3.712981 4.166148 2.392818 3.654821 2.458818 4.891767 4.375093 4.998570 5.525855 2.761689 1.396364 2.434914 1.372770 0.000000 7.787456 8.556461 8.706281 4.661478 4.357030 5.405946 7.258237 3.850987 4.321847 6.025894 6.059833 4.477232 2.515420 4.910751 1.529499 5.422527 4.568455 5.577606 5.602388 6.532080 6.512192 0.000000 9.618659 9.071444 9.010356 4.876090 6.895517 4.947965 5.741663 3.835136 5.758823 5.157321 8.086091 4.785866 4.438655 2.518441 5.917082 1.529752 5.773588 5.281644 7.014121 7.261286 6.490696 6.735890 0.000000 1.363830 1.365840 1.344713 5.832595 5.275699 5.838627 4.976397 5.721400 4.951149 4.836061 2.874950 4.362665 6.633276 6.619254 6.441274 7.576318 3.814462 3.778143 2.537509 1.496997 2.476151 7.807727 8.655931 0.000000 7.987246 8.274925 8.235064 3.785888 4.742034 3.828043 5.688522 2.048098 4.003042 4.510672 6.321606 3.299782 1.092240 2.458752 2.139500 2.908777 4.066041 4.344315 5.426560 6.080528 5.628465 2.706184 4.085523 7.555017 0.000000 7.407879 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7.030794 4.569134 4.494522 3.414846 5.236761 2.711267 4.061434 4.039237 5.342247 3.072791 2.146711 3.815946 1.094730 4.879876 3.597615 3.791869 4.525827 5.057645 4.752568 2.169385 6.121638 6.350796 2.476260 3.065473 4.477618 3.703765 1.756804 0.000000 8.059283 7.393910 7.727245 2.784506 4.887470 4.823281 5.519059 2.722176 3.758763 4.739218 6.164982 3.411291 3.368190 2.152964 4.833778 1.093813 4.004359 4.260909 5.242830 5.744364 5.311627 5.780792 2.168103 7.135768 3.556291 3.138458 2.464716 3.065073 5.107470 5.297241 0.000000 8.904954 8.596969 8.794158 3.445928 5.281223 4.832834 6.133224 2.746088 4.315574 5.181321 6.970365 3.941852 2.709016 2.169509 4.220746 1.093292 4.665502 4.943493 6.066379 6.685429 6.199017 4.822737 2.159025 8.161101 2.409604 2.514128 3.049430 2.532263 4.818624 4.698437 1.759533 0.000000 3.599353 3.706372 2.314400 5.813211 6.042516 3.695412 2.357236 4.572627 5.242891 2.547690 4.528612 3.422355 5.806144 5.034682 5.893833 6.244595 3.841844 2.131243 3.412356 2.124868 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2.527213 5.904826 4.678260 7.924548 1.769887 1.768885 0.000000 10.134534 9.773841 9.536290 5.616023 7.517430 4.852892 5.877231 4.149195 6.408074 5.293424 8.733418 5.227339 4.610958 2.778212 6.002525 2.178329 6.343914 5.655105 7.614556 7.817798 6.946886 6.715209 1.094601 9.234710 4.021796 4.833011 3.092873 2.560047 6.721020 6.082468 3.082177 2.520189 7.438825 6.921415 7.724974 6.334240 0.000000 9.411118 8.741037 8.571408 5.240323 7.253914 4.858747 5.244513 4.145188 6.054354 4.874805 8.113913 4.851093 5.038671 2.775530 6.462639 2.179126 5.884407 5.081007 6.985689 7.039732 6.178565 7.447179 1.094642 8.351584 4.809857 5.194348 2.526745 3.100768 6.944696 6.572073 2.526841 3.075999 6.600493 7.605298 8.438553 7.301277 1.769131 0.000000 10.397856 9.717190 9.829120 5.188456 7.288607 6.021150 6.775238 4.655507 6.214916 6.198550 8.666780 5.605671 5.093153 3.476033 6.612124 2.173968 6.437468 6.210398 7.688898 8.037943 7.369479 7.298361 1.093227 9.416854 4.744007 4.950839 3.723860 3.760909 7.164130 6.940484 2.512638 2.496829 7.958143 7.253671 8.367106 7.068526 1.768193 1.768523 0.000000 2.458928 2.307766 3.861536 4.851115 3.577523 6.906337 6.696847 5.765720 3.812181 6.147040 1.008306 4.574526 6.227121 6.950984 5.918658 7.592746 3.347668 4.784088 2.056659 2.636154 3.998700 7.000773 8.916093 2.532295 7.297043 6.232242 6.849745 7.756396 4.922527 6.215612 7.005905 7.909763 4.705203 7.001630 7.103450 7.977868 9.587238 8.864633 9.499746 0.000000 3.864019 3.852309 5.214952 3.644557 1.944520 6.684611 6.975361 4.967292 2.540917 6.162251 1.010356 4.056773 5.090740 6.266660 4.781665 6.731750 2.646745 4.767476 2.041573 3.327531 4.471045 5.672817 8.171572 3.883876 6.182301 4.906659 6.422445 7.064095 3.761947 5.327182 6.168943 6.841516 5.413879 5.501745 5.840517 6.684118 8.822875 8.320644 8.671328 1.729301 0.000000 C13H17F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1587095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;10;11;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3701,-.4285,.8662;4.3247,-.1595,-1.2862;4.2701,1.5726,.0247;-1.3585,-1.851,-1.7605;-.0623,-3.2241,-.7089;-1.3463,2.4197,1.6685;.1852,3.6324,.7352;-1.9128,.1405,.1341;-.4538,-2.071,-.9548;-.3686,2.5388,.924;2.3409,-2.134,-.4499;-.5576,.1867,.0386;-2.6468,-1.0022,.7085;-2.7514,1.2184,-.4145;-1.9856,-1.6142,1.9461;-3.6226,.7347,-1.581;.2129,-.9612,-.3155;.194,1.371,.2899;1.6429,-1.0064,-.273;2.3049,.2501,-.1002;1.5834,1.3905,.1518;-2.8878,-2.684,2.5635;-4.4739,1.8821,-2.1278;3.8001,.3211,-.1203;-3.6142,-.5925,1.0073;-2.8583,-1.771,-.0416;-2.1109,2.0179,-.7843;-3.377,1.6305,.383;-1.0196,-2.061,1.6999;-1.7914,-.815,2.6685;-2.9733,.3353,-2.3655;-4.2718,-.0818,-1.2539;2.1026,2.3178,.3454;-3.0792,-3.494,1.8529;-2.4207,-3.1202,3.4502;-3.8529,-2.2639,2.8631;-5.1389,2.2823,-1.356;-3.8463,2.7034,-2.4881;-5.0943,1.5433,-2.9618;3.34,-2.1254,-.585;1.8623,-3.0211,-.5194; 0.3157198 0.1729432 0.1404648 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= 1089 RedAO= T EigKep= 1.54D-06 NBF= 1089 NBsUse= 1083 1.00D-06 EigRej= 8.99D-07 NBFU= 1083 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= 1216 1216 1216 1216 1216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1325.30881418097 -1325.34936141805 -0.040547237077 -1325.38988692203 -0.040525503987 -1325.39066458985 -0.000777667812 -1325.39074722775 -0.000082637904 -1325.39075160843 -0.000004380678 -1325.39075252047 -0.000000912041 -1325.39075254529 -0.000000024821 -1325.39075256476 -0.000000019466 -1325.39075256567 -0.000000000914 -1325.39075256598 -0.000000000314 -1325.39075256588 0.000000000104 -1325.39075257 12 1.320032231558e+03 -7.766403471876e+03 2.791302984778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321559190 LenY= 11320037668 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. PT17647.800S 2023-02-24T04:03:10.000 -24.73005 -24.72378 -24.72309 -19.17536 -19.17465 -19.16777 -19.16572 -14.56794 -14.56223 -14.35738 -14.35517 -10.44322 -10.28234 -10.27102 -10.24924 -10.24144 -10.22239 -10.21797 -10.20200 -10.20177 -10.16564 -10.16206 -10.15312 -10.15227 -1.32743 -1.24493 -1.24389 -1.23661 -1.23590 -1.06890 -1.06034 -0.98149 -0.96780 -0.89198 -0.84691 -0.82644 -0.79169 -0.77742 -0.74226 -0.72657 -0.71163 -0.69565 -0.67199 -0.63799 -0.62621 -0.61146 -0.60748 -0.60017 -0.59564 -0.59204 -0.57453 -0.55967 -0.55617 -0.54748 -0.54319 -0.53903 -0.52880 -0.52115 -0.49911 -0.49627 -0.48963 -0.48156 -0.47545 -0.46186 -0.45673 -0.45346 -0.44798 -0.43403 -0.43057 -0.42966 -0.41664 -0.41161 -0.40690 -0.39534 -0.38371 -0.36730 -0.36152 -0.35915 -0.34924 -0.34651 -0.34263 -0.34208 -0.33753 -0.33227 -0.33113 -0.32818 -0.32022 -0.31116 -0.30090 -0.25442 -0.23065 -0.10951 -0.10349 -0.04044 -0.02382 0.00269 0.01328 0.01866 0.02192 0.03020 0.03346 0.03625 0.04083 0.04424 0.05365 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1.70258 1.71010 1.72254 1.72918 1.73805 1.74698 1.75716 1.76317 1.76665 1.77652 1.77864 1.78707 1.80037 1.80678 1.81201 1.81617 1.82486 1.83671 1.84015 1.86250 1.86729 1.87631 1.88650 1.89366 1.90207 1.90522 1.91455 1.91752 1.93249 1.93402 1.94259 1.94614 1.95413 1.95964 1.96362 1.96940 1.97467 1.98727 2.00841 2.01153 2.01981 2.02652 2.03355 2.04403 2.05170 2.06843 2.07664 2.08217 2.09225 2.09642 2.10738 2.11826 2.12983 2.13897 2.15235 2.16661 2.18008 2.18291 2.19446 2.20710 2.21503 2.22332 2.23707 2.24407 2.25850 2.26921 2.28002 2.28912 2.29325 2.30644 2.32235 2.33320 2.34102 2.34510 2.35120 2.35797 2.37081 2.38040 2.39193 2.39979 2.41593 2.42252 2.42974 2.44333 2.45549 2.48209 2.49900 2.50586 2.50739 2.51650 2.52803 2.56692 2.57003 2.57962 2.59039 2.60333 2.62371 2.64284 2.64950 2.66326 2.67202 2.69194 2.69583 2.70176 2.71142 2.72597 2.73561 2.75160 2.75286 2.75923 2.76858 2.79023 2.79625 2.80889 2.83438 2.85033 2.86050 2.86700 2.87139 2.88183 2.88893 2.89048 2.90122 2.90568 2.91503 2.92586 2.93385 2.93966 2.94752 2.95699 2.96029 2.96254 2.98303 2.98698 2.99729 3.00132 3.01366 3.02969 3.03982 3.04414 3.05281 3.07330 3.07740 3.08647 3.10629 3.10957 3.11732 3.12576 3.13108 3.14143 3.14771 3.15247 3.16461 3.17110 3.19205 3.19948 3.20247 3.20601 3.21821 3.23098 3.23554 3.23946 3.24380 3.24588 3.25583 3.26060 3.26840 3.27096 3.27613 3.28244 3.28647 3.29334 3.29625 3.30926 3.32281 3.32447 3.33426 3.35006 3.35551 3.35929 3.36325 3.37166 3.37337 3.38495 3.39306 3.39687 3.41009 3.41625 3.42497 3.43023 3.43671 3.45008 3.45363 3.45714 3.46973 3.48611 3.49239 3.49922 3.50692 3.51672 3.52291 3.53814 3.54817 3.55423 3.55817 3.56754 3.57001 3.58485 3.59397 3.60129 3.61347 3.61752 3.62250 3.63244 3.64260 3.64965 3.65648 3.66163 3.67128 3.67648 3.68050 3.69423 3.70196 3.71261 3.71464 3.72110 3.72921 3.75541 3.76672 3.77181 3.79700 3.80113 3.80638 3.81427 3.83428 3.84506 3.87036 3.88234 3.89097 3.90636 3.90990 3.92310 3.93464 3.94496 3.94940 3.96181 3.97189 3.98072 3.99266 4.00334 4.02750 4.03183 4.03824 4.05663 4.06330 4.07168 4.08343 4.09839 4.11233 4.12805 4.13045 4.14414 4.15218 4.16515 4.16910 4.18449 4.19354 4.20052 4.23266 4.23515 4.25105 4.25328 4.25785 4.27379 4.27870 4.28506 4.29510 4.31098 4.32372 4.32469 4.32495 4.33568 4.33894 4.34591 4.35617 4.36767 4.38200 4.39188 4.40075 4.40511 4.41753 4.42393 4.43964 4.44913 4.46420 4.47419 4.48312 4.48840 4.50228 4.51122 4.52376 4.53612 4.54712 4.55471 4.56622 4.57398 4.57654 4.58617 4.59272 4.60544 4.61467 4.62517 4.63754 4.63964 4.65054 4.66211 4.67484 4.68585 4.69100 4.69607 4.70072 4.71199 4.72079 4.72258 4.73171 4.73287 4.74393 4.75518 4.76655 4.77195 4.78365 4.78930 4.79772 4.80843 4.81103 4.81694 4.82577 4.83616 4.84239 4.84724 4.87329 4.87858 4.89487 4.90364 4.91594 4.92457 4.93370 4.96170 4.96339 4.97559 4.98676 5.00006 5.01584 5.03914 5.04498 5.05716 5.06179 5.09370 5.09790 5.11043 5.11889 5.12556 5.14099 5.15111 5.15670 5.16484 5.19960 5.20045 5.22623 5.25035 5.27076 5.29547 5.31720 5.34517 5.34991 5.39702 5.42168 5.44401 5.46837 5.48123 5.51184 5.51521 5.52389 5.52825 5.54927 5.55478 5.57358 5.58493 5.60499 5.61763 5.63313 5.63870 5.65250 5.67338 5.72474 5.72795 5.73513 5.76624 5.77674 5.78665 5.80518 5.81003 5.81826 5.84419 5.85023 5.86570 5.87488 5.88614 5.92463 5.95510 5.97088 6.06423 6.21633 6.22959 6.25569 6.32013 6.35599 6.36575 6.37829 6.38785 6.41795 6.43705 6.46648 6.48617 6.51451 6.51942 6.54171 6.55493 6.56853 6.58224 6.58873 6.60089 6.60423 6.61907 6.62111 6.65641 6.71224 6.72385 6.73736 6.75126 6.78395 6.83322 6.84041 6.87405 6.90032 6.93397 7.03354 7.04654 7.08262 7.09938 7.13298 7.14810 7.17867 7.19956 7.21203 7.21895 7.22608 7.24264 7.28499 7.29898 7.30960 7.32147 7.33949 7.34850 7.35658 7.35983 7.38389 7.38508 7.41461 7.42751 7.43776 7.44448 7.49515 7.52334 7.54678 7.56152 7.56779 7.60126 7.61879 7.63302 7.64732 7.66314 7.68007 7.70673 7.71956 7.72878 7.75388 7.78418 7.78795 7.80746 7.81662 7.83591 7.85808 7.92337 7.93086 7.94675 7.98786 7.99391 8.01456 8.04888 8.08800 8.09299 8.09609 8.12173 8.13378 8.16368 8.17771 8.23151 8.26436 8.29705 8.33882 8.35602 8.38284 8.39987 8.45997 8.50098 8.50701 8.61070 8.63287 8.67854 9.00482 9.09328 9.12703 9.30082 10.26894 10.37328 10.38247 10.43441 10.47901 10.51319 10.62646 10.72518 10.73663 10.78242 10.81785 10.94768 11.06293 11.17618 11.19521 11.23916 11.27708 11.34279 11.34684 11.42130 14.32093 14.34746 14.34927 14.38205 14.38494 14.38842 14.39560 14.41534 14.58352 14.59371 14.59724 14.59961 14.66881 14.67197 14.83497 14.83909 15.01793 15.03067 15.43761 15.45457 19.28035 19.29880 19.32282 19.33753 19.34596 19.35661 19.36639 19.39294 19.40654 19.43577 19.44985 19.46752 19.62970 19.83323 19.85655 24.26889 24.29306 24.32824 24.45884 24.46164 24.47252 24.53111 24.54844 24.87399 25.00267 25.24235 25.31947 25.69900 36.10398 36.11205 36.16288 36.17866 50.33538 50.35580 50.50484 50.51296 66.99610 67.03642 67.05513 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 40 41 F F F O O O O N 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 -0.486609 -0.489364 -0.552595 -0.450867 -0.492997 -0.446381 -0.487747 0.090314 0.087522 -0.030891 -0.980806 0.167035 -0.315733 -0.224432 -0.089921 0.041398 0.254703 0.684789 0.374123 0.085764 -0.256478 -0.626509 -0.610393 1.641407 0.169709 0.182038 0.216702 0.161995 0.204064 0.168481 0.159543 0.166123 0.176369 0.161925 0.147945 0.162273 0.162343 0.162784 0.150856 0.263173 0.298346 -0.00000 -0.0860 -4.2644 -0.4315 4.2871 -131.6138 -162.5584 -147.0076 -8.1994 -2.4588 -13.1317 15.4461 -15.4984 0.0523 -8.1994 -2.4588 -13.1317 -2.2023 -63.7302 0.6453 63.3645 -25.5407 -4.2453 26.2775 -2.8428 -17.0332 28.6193 -5806.9808 -3259.3443 -1365.8188 -85.3708 -38.6977 -59.7063 -82.4039 -8.0118 0.7109 -1382.7814 -1210.7969 -759.8820 18.4963 -15.6986 10.5309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Single Point prodiamine CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.3907526 RMSD=8.228e-09 Dipole=0.0070103,-1.6608641,-0.2938398 Quadrupole=11.7917502,-16.1797148,4.3879646,4.8611322,0.8389894,5.811408 PG=C01 [X(C13H17F3N4O4)] 0 -4.1248168168 -0.0437417228 -1.3795133692 0 -4.3069522249 -0.3718046441 0.7574659302 0 -4.1045595379 1.6485619125 -0.0163331226 0 1.2849629881 -2.3207688614 1.3203713661 0 0.1007983542 -3.3113438041 -0.1922020793 0 1.6589960735 2.7191914308 -0.7905141213 0 0.0432792813 3.6838071374 0.2800747516 0 2.0475850801 0.0908068049 0.1097275979 0 0.4698316642 -2.2825460737 0.3983095615 0 0.6083892491 2.6646208385 -0.1443640563 0 -2.2556473233 -2.1107997705 -0.3834833947 0 0.6901744584 0.1553805143 0.0771707648 0 2.8325900712 -0.8769188064 -0.6787624317 0 2.8287340613 0.9497914592 1.0142422884 0 2.3034990023 -1.1065913632 -2.0967300118 0 3.5685171564 0.1377921174 2.0852055856 0 -0.1194709043 -1.0186756888 0.0237251686 0 -0.0244401195 1.3882342774 0.0855205513 0 -1.5370447855 -1.001950991 -0.1734074913 0 -2.1705325766 0.2759207486 -0.0611514147 0 -1.420513154 1.4166294018 0.0829009095 0 3.2606328591 -1.9981964306 -2.8893856117 0 4.3627870965 1.0636295908 3.008299661 0 -3.6590043041 0.3895368579 -0.1731470706 0 3.8283648608 -0.4346123977 -0.7548327323 0 2.9593086621 -1.8274529597 -0.1506091668 0 2.1566351046 1.6399117198 1.5223932931 0 3.5375234581 1.5416817438 0.4273584064 0 1.3144786156 -1.5703266292 -2.0810167296 0 2.1911713877 -0.1349094105 -2.5883096535 0 2.837523883 -0.4374949452 2.6606364047 0 4.2446891422 -0.5805961294 1.6140392236 0 -1.9114409547 2.3788035777 0.0995341127 0 3.3712900119 -2.9769831191 -2.4123852093 0 2.8881800486 -2.160733215 -3.9040580237 0 4.2542108423 -1.5455175285 -2.9636191113 0 5.1081254516 1.6357793064 2.4468131871 0 3.7047032854 1.7769016707 3.5146686422 0 4.8893421829 0.4899663769 3.7756292335 0 -3.2634636298 -2.1052332547 -0.3525517984 0 -1.7916966859 -2.9991169863 -0.5117872224