Gaussian 16 GINC-VELLON APULGAR Optimization flumioxazin CONF3 gas EM64L-G16RevC.01 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 92 92 662 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H15FN2O4)] C1[X(C19H15FN2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 339.21270319999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5357,-2.203,-1.9247;2.0513,-2.2349,.8487;1.4205,1.8591,-1.0462;-3.9873,-1.4352,-.9406;-5.5368,.6686,1.3993;1.3524,-.2712,-.1486;-3.349,.5959,.781;3.5855,-.4198,.3859;3.3993,.78,-.1628;4.8815,-.9332,.8956;4.46,1.7983,-.3699;5.8765,.2221,1.0228;5.8342,1.1493,-.1923;2.2855,-1.143,.4169;1.9645,.9239,-.5314;-.0066,-.5709,-.3337;-.9837,.121,.3673;-2.3277,-.1428,.1618;-.3942,-1.549,-1.2328;-2.6857,-1.1555,-.7303;-1.7228,-1.8675,-1.4215;-4.624,.1071,.8429;-4.8029,-1.2493,.193;-3.0552,1.8843,1.3879;-2.4112,2.7996,.4556;-1.831,3.5187,-.3077;4.739,-1.4399,1.8526;5.2601,-1.6986,.2102;4.3631,2.2531,-1.3583;4.3215,2.6155,.3458;5.6462,.7974,1.9241;6.8845,-.1725,1.1574;6.0798,.5774,-1.0916;6.598,1.9227,-.0995;-.6659,.8907,1.0552;-2.0119,-2.6451,-2.1151;-4.6086,-2.0265,.9453;-5.8369,-1.3421,-.131;-3.9993,2.2963,1.7423;-2.4237,1.7489,2.2719;-1.3122,4.1459,-.992; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890266/Gau-802.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890266/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumioxazin CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3309 1.1972 1.1981 1.3478 1.4089 1.2075 1.3967 1.3962 1.4039 1.4043 1.3669 1.4542 1.3324 1.4842 1.488 1.4849 1.4883 1.5299 1.0923 1.0949 1.5301 1.0923 1.0951 1.5291 1.0938 1.0909 1.0937 1.0909 1.3874 1.3839 1.385 1.0801 1.3963 1.3792 1.3827 1.0814 1.5147 1.099 1.0875 1.4566 1.0893 1.0948 1.1984 1.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.9595 110.6368 124.5287 124.8189 120.678 120.2082 119.1042 125.0947 108.9159 125.9851 125.1054 108.8911 126.0034 109.5866 110.3312 109.1906 111.2423 110.7944 105.6215 109.5466 110.3858 109.2827 111.1811 110.7474 105.6283 111.9536 109.1936 109.7635 109.2725 110.0515 106.4478 111.9761 109.1477 109.754 109.2755 110.0577 106.4713 125.7783 128.4388 105.7732 125.9348 128.2831 105.7819 120.5742 120.5061 118.9134 120.896 118.0309 121.0486 122.6922 118.4759 118.7981 119.2985 119.2419 121.4582 119.8537 119.1888 120.9501 118.919 120.7547 120.3114 124.0383 121.6542 114.2665 113.2671 110.8008 107.421 108.5933 108.4557 108.1559 112.2684 107.2021 110.1156 110.7181 109.8465 106.5016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 1 1 1 -1 -1 -2 -2 177.6379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2976 181.7069 179.8342 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -33.151 147.8257 51.0949 -71.2232 170.8363 179.2195 0.276 -2.1614 178.895 179.8342 -0.3388 1.2199 -178.953 114.0426 -66.8807 -67.5316 111.5451 -162.6889 19.4519 16.1766 -161.6826 177.3595 -0.3404 -1.5184 -179.2183 54.5485 176.3485 -68.1809 -126.5683 -4.7683 110.7024 0.7198 -179.3929 -179.9975 -0.1102 14.128 136.945 -107.3947 -165.0334 -42.2163 73.4439 -179.0003 -0.0945 0.2744 179.1801 14.1208 136.8703 -107.377 -165.7474 -42.9979 72.7548 -179.9032 0.2752 -0.0172 -179.8388 -43.6675 77.4725 -166.1905 -165.9427 -44.8027 71.5343 76.8855 -161.9745 -45.6375 -43.6672 77.4598 -166.2067 -165.9431 -44.8161 71.5174 76.9444 -161.9285 -45.595 61.2733 -59.7799 -176.3601 -59.821 179.1258 62.5455 -176.3677 62.5791 -54.0012 178.1415 -0.0792 -0.9497 -179.1704 -0.1371 179.4256 178.9547 -1.4826 -175.5156 2.337 2.6512 -179.4962 -2.4262 176.5796 179.6297 -1.3645 -178.0068 0.5879 2.4303 -178.975 178.0333 -0.5677 -0.979 -179.58 147.9013 -88.5603 28.7533 -34.3378 89.2006 -153.4858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 688 A 662 A 1056 688 2296.7104718264 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= 662 RedAO= T EigKep= 1.34D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.44D-07 NBFU= 658 Berny optimization. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00641 0.00652 0.00968 0.01216 0.01287 0.01356 0.01371 0.01411 0.01476 0.01599 0.01686 0.01918 0.02069 0.02098 0.02150 0.02262 0.02269 0.02282 0.02331 0.02342 0.02364 0.02888 0.02981 0.03427 0.03514 0.03863 0.04235 0.04442 0.04676 0.04913 0.05306 0.05788 0.05830 0.05997 0.07056 0.07430 0.07485 0.08095 0.08198 0.08229 0.08313 0.08670 0.09192 0.09205 0.09216 0.11328 0.11759 0.12218 0.12672 0.15593 0.15996 0.16015 0.16084 0.18632 0.19717 0.21070 0.22588 0.22931 0.23351 0.23621 0.24364 0.24866 0.24925 0.24957 0.24970 0.24995 0.24998 0.25000 0.25011 0.25048 0.25897 0.28308 0.28673 0.28866 0.29924 0.31778 0.32069 0.32512 0.33169 0.33694 0.33800 0.34138 0.34238 0.34277 0.34384 0.34409 0.34520 0.34552 0.34646 0.34709 0.34803 0.34978 0.35185 0.35841 0.36307 0.37576 0.38377 0.39187 0.41810 0.42194 0.43925 0.44819 0.45078 0.45708 0.47388 0.48250 0.48834 0.50095 0.51234 0.53381 0.54708 0.57548 1.01264 1.05217 1.06033 1.08785 -6.33229775e-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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.54717 2.27787 2.28037 2.57790 2.69920 2.29978 2.67025 2.66879 2.67431 2.67916 2.60231 2.78133 2.53130 2.81921 2.82640 2.81987 2.82602 2.91240 2.06760 2.07377 2.91254 2.06757 2.07396 2.90922 2.07176 2.06539 2.07151 2.06543 2.63457 2.62834 2.63156 2.04060 2.65525 2.61476 2.62357 2.04360 2.87580 2.07661 2.05421 2.75848 2.06081 2.07111 2.26829 2.00877 1.98972 1.92268 2.17766 2.18100 2.10855 2.10838 2.06472 2.18345 1.90343 2.19620 2.18320 1.90371 2.19623 1.91489 1.92034 1.90158 1.94713 1.93326 1.84524 1.91407 1.91998 1.90387 1.94610 1.93267 1.84588 1.95156 1.90179 1.91721 1.90297 1.92399 1.86405 1.95175 1.90122 1.91713 1.90291 1.92419 1.86436 2.19265 2.24311 1.84728 2.19443 2.24110 1.84765 2.10701 2.10147 2.07448 2.10917 2.05760 2.11546 2.14049 2.06969 2.07241 2.08156 2.07812 2.12350 2.09923 2.07076 2.11232 2.07378 2.11025 2.09904 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0.00006 -0.00006 -0.00006 -0.00011 -0.00010 -0.00002 -0.00001 0.00004 0.00006 0.00003 0.00002 0.00003 0.00001 0.00017 0.00024 0.00015 0.00017 0.00024 0.00015 2.54714 2.27789 2.28039 2.57789 2.69911 2.29977 2.67025 2.66880 2.67434 2.67920 2.60234 2.78130 2.53129 2.81921 2.82638 2.81988 2.82600 2.91241 2.06760 2.07377 2.91255 2.06757 2.07396 2.90923 2.07176 2.06539 2.07151 2.06543 2.63457 2.62833 2.63154 2.04060 2.65526 2.61478 2.62355 2.04360 2.87582 2.07662 2.05422 2.75849 2.06081 2.07112 2.26829 2.00877 1.98981 1.92268 2.17767 2.18100 2.10853 2.10841 2.06472 2.18345 1.90344 2.19619 2.18320 1.90372 2.19622 1.91487 1.92034 1.90157 1.94714 1.93325 1.84525 1.91406 1.91998 1.90386 1.94610 1.93267 1.84589 1.95155 1.90179 1.91720 1.90299 1.92398 1.86407 1.95175 1.90121 1.91712 1.90292 1.92419 1.86439 2.19264 2.24311 1.84727 2.19443 2.24111 1.84765 2.10701 2.10144 2.07451 2.10914 2.05762 2.11546 2.14045 2.06971 2.07243 2.08159 2.07811 2.12347 2.09927 2.07074 2.11230 2.07380 2.11022 2.09904 2.16530 2.11277 2.00435 1.98843 1.92045 1.86815 1.89279 1.88751 1.90492 1.97227 1.85137 1.90859 1.93405 1.92276 1.87092 3.11304 3.12489 3.16466 3.14290 -0.56845 2.61743 0.84898 -1.28078 2.93457 3.12504 0.00118 -0.07904 3.08029 3.13842 -0.00405 0.05945 -3.08302 2.05325 -1.11112 -1.15993 1.95889 -2.86467 0.31453 0.21657 -2.88741 3.08733 -0.01253 0.00461 -3.09525 1.02730 -3.13348 -1.12116 -2.17315 -0.05076 1.96157 0.01893 -3.13193 -3.13740 -0.00507 0.24172 2.39028 -1.87743 -2.88270 -0.73414 1.28134 -3.12061 0.00256 0.00611 3.12928 0.24414 2.39061 -1.87523 -2.88666 -0.74019 1.27715 -3.13678 0.00573 -0.00453 3.13797 -0.76099 1.34381 -2.90290 -2.89365 -0.78886 1.24761 1.33902 -2.83936 -0.80289 -0.76344 1.34101 -2.90571 -2.89439 -0.78994 1.24652 1.33852 -2.84021 -0.80374 1.06871 -1.03475 -3.07623 -1.03539 -3.13884 1.10285 -3.07642 1.10331 -0.93818 3.11016 0.01516 -0.00900 -3.10400 -0.00644 3.14061 3.11279 -0.02334 -3.07128 0.03265 0.02216 3.12609 -0.01605 3.08018 -3.12152 -0.02529 -3.10560 0.01955 0.03054 -3.12750 3.09121 -0.03405 -0.00575 -3.13101 2.62030 -1.51794 0.54571 -0.56164 1.58330 -2.63623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001249 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.833776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3479 1.2054 1.2067 1.3642 1.4284 1.217 1.413 1.4123 1.4152 1.4178 1.3771 1.4718 1.3395 1.4919 1.4957 1.4922 1.4955 1.5412 1.0941 1.0974 1.5413 1.0941 1.0975 1.5395 1.0963 1.093 1.0962 1.093 1.3942 1.3909 1.3926 1.0798 1.4051 1.3837 1.3883 1.0814 1.5218 1.0989 1.087 1.4597 1.0905 1.096 1.2003 1.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 114.0024 110.1614 124.7709 124.962 120.8108 120.8012 118.2999 125.1023 109.0587 125.8331 125.088 109.0748 125.8348 109.7149 110.0271 108.9523 111.5624 110.7677 105.7244 109.6679 110.0065 109.0835 111.5034 110.7338 105.7612 111.8159 108.9648 109.848 109.0324 110.2362 106.802 111.827 108.9318 109.8434 109.0286 110.2481 106.8202 125.6293 128.5207 105.8413 125.7318 128.4054 105.8628 120.7231 120.4052 118.8592 120.8465 117.8917 121.2068 122.6412 118.5843 118.7402 119.2645 119.0674 121.6674 120.2773 118.6459 121.0271 118.819 120.9083 120.2659 124.0638 121.0528 114.8396 113.9232 110.0315 107.0363 108.4518 108.1508 109.1452 113.0023 106.0757 109.3529 110.8124 110.1664 107.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 1 1 -1 -1 -2 178.3633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0409 181.3161 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 -32.5851 149.9528 48.6614 -73.3638 168.1582 179.0683 0.0667 -4.5195 176.4789 179.8278 -0.2375 3.424 -176.6414 117.641 -63.663 -66.4695 112.2265 -164.1297 18.0279 12.3996 -165.4428 176.8893 -0.7198 0.2751 -177.3341 58.8772 -179.5188 -64.2201 -124.5082 -2.9042 112.3945 1.0822 -179.4531 -179.7653 -0.3006 13.8489 136.9517 -107.5707 -165.163 -42.0602 73.4173 -178.8091 0.1536 0.3357 179.2984 13.9912 136.975 -107.4401 -165.3848 -42.401 73.1839 -179.7297 0.338 -0.27 179.7977 -43.5991 76.9967 -166.3235 -165.7919 -45.1961 71.4837 76.7236 -162.6806 -46.0008 -43.743 76.833 -166.4869 -165.8377 -45.2617 71.4184 76.6909 -162.7331 -46.053 61.2312 -59.2884 -176.2556 -59.3251 -179.8448 63.1881 -176.2657 63.2147 -53.7525 178.2016 0.8689 -0.5142 -177.847 -0.3715 179.9454 178.3485 -1.3346 -175.9745 1.8647 1.2692 179.1084 -0.916 176.4849 -178.8439 -1.443 -177.9366 1.1202 1.7472 -179.196 177.1111 -1.952 -0.3314 -179.3944 150.1225 -86.9854 31.2586 -32.1894 90.7027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443623064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 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8.039829 3.135019 2.121808 3.648028 1.097495 2.946438 2.185779 4.295368 3.041734 5.462369 5.927988 7.276444 6.524759 8.096399 7.778926 9.409791 10.023351 7.605906 6.885952 6.441856 4.361464 4.431030 1.747545 0.000000 7.055032 4.848694 5.297134 10.396037 11.367814 4.916796 9.206221 2.855801 3.075253 2.162263 2.776576 1.096330 2.161657 4.181638 4.444882 6.291416 6.939491 8.323422 7.236185 9.038177 8.565570 10.502459 10.943599 8.936706 8.606972 8.472866 2.431368 3.063915 3.824022 2.751801 0.000000 7.319462 5.291609 6.267953 11.223490 12.608853 5.724337 10.392910 3.416091 3.868241 2.171083 3.497135 1.092959 2.174531 4.782964 5.345357 7.112339 8.003296 9.357512 7.803034 9.866661 9.173675 11.653631 11.916884 10.296464 9.961613 9.797573 2.604643 2.437322 4.335117 3.889668 1.757624 0.000000 6.227225 5.301171 4.851942 10.289927 11.961435 4.917751 9.672719 3.072637 2.853366 2.775913 2.161807 2.161510 1.096199 4.444079 4.180832 6.261266 7.268634 8.569043 6.813279 8.959422 8.180250 10.953254 11.179627 9.647870 9.050425 8.670442 3.823790 2.751979 2.430250 3.063431 3.062423 2.518548 0.000000 7.552318 6.268733 5.290737 11.203032 12.417492 5.724387 10.174427 3.868006 3.416203 3.497057 2.171106 2.174698 1.092979 5.345443 4.783054 7.110372 7.879912 9.240893 7.914283 9.856277 9.269721 11.516663 11.950091 9.897731 9.229605 8.782831 4.335761 3.890162 2.603393 2.437115 2.518683 2.475948 1.757741 0.000000 4.484490 4.234165 3.082534 4.553574 4.928314 2.635428 2.730263 4.577926 4.296160 5.945480 5.453009 6.690814 6.706524 3.711869 3.079465 2.125615 1.079840 2.159523 3.365455 3.398680 3.869869 4.074202 4.790822 2.625771 2.692091 3.241241 6.060358 6.607798 5.758419 5.394346 6.496377 7.744296 7.142112 7.515530 0.000000 2.606151 5.052566 5.816932 2.600960 6.018562 4.583515 4.572505 6.530367 6.715799 7.716291 8.065459 8.978622 8.937528 5.219975 5.609630 3.403551 3.872068 3.410911 2.149712 2.147179 1.081425 4.838930 3.913786 5.876072 6.170940 6.628103 7.926067 7.670105 8.084890 8.634770 9.346215 9.806425 8.752125 9.969499 4.951265 0.000000 5.976505 6.822038 7.523988 2.079201 2.880305 6.410546 2.945074 8.518194 8.686752 9.725259 10.062969 10.909763 11.127567 7.112743 7.458589 5.075193 4.331312 3.112982 4.835276 2.729523 3.786256 2.140576 1.098895 4.257554 5.382432 6.405843 9.602119 10.050996 10.297960 10.233289 10.882774 11.833690 11.307238 12.087982 4.996561 4.097060 0.000000 6.726994 8.114545 8.006475 2.032650 2.550276 7.321003 3.291846 9.572898 9.544846 10.888027 10.833692 11.996325 12.016675 8.236290 8.180776 5.923977 5.127346 3.741838 5.592728 3.235215 4.375640 2.127965 1.087041 4.539594 5.424670 6.320928 10.900054 11.194079 10.905603 11.002171 12.003266 12.965168 12.151986 12.943388 5.792157 4.532498 1.781225 0.000000 7.426811 7.683822 6.169010 4.641656 2.240014 6.276069 2.060195 8.269739 7.885808 9.607731 8.850707 10.265120 10.221050 7.361730 6.597367 5.372038 3.987761 3.373717 6.094487 4.478486 5.745667 2.432892 3.946817 1.090533 2.109803 3.226468 9.630235 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5294,-2.6404,-1.3153;1.9957,-2.0637,1.3893;1.4115,1.5818,-1.3407;-4.0483,-1.6556,-.7167;-5.6759,.9654,1.0383;1.3065,-.3296,-.0079;-3.4495,.7414,.5404;3.5613,-.4022,.5383;3.3883,.6667,-.2503;4.86,-.8237,1.1395;4.4702,1.6013,-.6777;5.8863,.3191,1.0136;5.8459,.9736,-.3792;2.2445,-1.0848,.7314;1.9471,.7596,-.6384;-.0599,-.6652,-.1596;-1.0586,.18,.3218;-2.4043,-.1294,.1412;-.4289,-1.834,-.8171;-2.7405,-1.3324,-.5023;-1.7566,-2.1881,-.9792;-4.7444,.2855,.6495;-4.9374,-1.182,.2959;-3.1657,2.1344,.9215;-2.5238,2.8978,-.1443;-1.9583,3.5048,-1.0118;4.7119,-1.1181,2.1828;5.2157,-1.7247,.6238;4.3604,1.8404,-1.7397;4.3535,2.5533,-.1442;5.6676,1.0795,1.7725;6.89,-.0586,1.2249;6.0618,.2126,-1.1381;6.6266,1.7339,-.4627;-.7552,1.1003,.7983;-2.0294,-3.1062,-1.4813;-4.818,-1.7788,1.2108;-5.9483,-1.3088,-.0831;-4.1261,2.5757,1.1898;-2.5414,2.1445,1.8222;-1.4474,4.0281,-1.7833; 0.4401893 0.1142878 0.0997783 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= 681 681 681 681 681 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= 662 RedAO= T EigKep= 1.33D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.79D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 1.65749563e+00 3.50257752e-01 3.50560378e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009571430 -0.006722952 -0.007472114 -0.003264607 -0.014868702 0.005906758 -0.007748086 0.013041201 -0.007232378 -0.006213792 -0.005808361 -0.011589376 -0.012802367 0.007469588 0.007330581 -0.005632922 -0.001286775 -0.000622307 0.000763984 0.000246539 -0.000042431 0.002545404 -0.003973428 0.001495433 0.000719919 0.004636385 -0.001369930 0.000308201 -0.003314718 0.001779824 -0.000634066 0.003063104 -0.001829467 0.004366160 -0.000203812 0.002425995 0.004362075 0.002102083 -0.001382860 0.007029593 0.004810599 -0.000563426 0.008216783 -0.001766102 0.002907744 -0.003259208 0.000425079 0.000570494 0.002209860 0.003516352 0.004315631 0.003122043 -0.001206286 -0.000254679 -0.005999477 0.002067780 0.003324745 0.007262466 -0.001541387 0.000960299 -0.001152738 -0.003287520 -0.004856593 0.002501696 -0.006092106 -0.002918437 -0.009170698 -0.001896540 0.006015346 0.000767987 0.007905319 0.003965532 -0.000319285 0.001449152 0.001288938 0.001425523 0.002939618 -0.002698012 -0.000800597 -0.001003658 0.000948593 0.000359183 -0.001223392 -0.001170295 -0.000931137 0.000568068 -0.001185787 -0.000508105 0.001144782 0.001151725 -0.000851610 0.001165687 0.001261149 0.001593446 -0.000568724 0.000375614 0.000045435 -0.001348589 -0.001337649 0.001256778 0.001163484 -0.000027994 0.000387569 0.000081402 -0.000639660 -0.000145699 -0.000283127 0.000079648 0.001346291 -0.000626520 0.000298680 -0.000067600 0.001027642 -0.000255998 -0.001536227 -0.000654675 -0.000218432 0.000852875 -0.000776903 0.001031907 0.000023522 -0.000369588 0.000233188 0.014868702 0.004078312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.62824235624 -1243.62825019431 -0.000007838068 -1243.62825011319 0.000000081123 -1243.62825030475 -0.000000191566 -1243.62825031151 -0.000000006759 -1243.62825031403 -0.000000002514 -1243.62825031450 -0.000000000469 -1243.62825031431 0.000000000191 -1243.62825031443 -0.000000000126 -1243.62825031453 -0.000000000103 -1243.62825031 10 1.238801965086e+03 -7.459278205889e+03 2.699829409211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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) PT44769.300S Thu Mar 9 14:07:46 2023 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 O O O O N N C C C C C C 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 -0.127406 -0.226720 -0.229876 -0.117501 -0.322699 0.576860 0.271987 0.692957 0.584997 -0.612374 -0.648158 -0.319133 -0.306380 -0.268302 -0.155373 -0.873988 -0.039922 -0.004967 0.001769 -0.162505 0.287717 0.127436 -0.194418 -1.154951 1.418091 -0.765350 0.181803 0.182327 0.182133 0.178323 0.156816 0.154011 0.159109 0.153525 0.124927 0.141871 0.178809 0.192403 0.228990 0.195181 0.157984 -0.00000 -24.70421 -19.18137 -19.13485 -19.13359 -19.11973 -14.38789 -14.37651 -10.30788 -10.30639 -10.30230 -10.27949 -10.26468 -10.25758 -10.25294 -10.24665 -10.24000 -10.21419 -10.21336 -10.20782 -10.20000 -10.19792 -10.19734 -10.18983 -10.18961 -10.18694 -10.17895 -1.24468 -1.10676 -1.09059 -1.07325 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1.57492 1.58338 1.58971 1.59865 1.61244 1.61746 1.62443 1.62636 1.62938 1.63548 1.63913 1.65190 1.65370 1.66042 1.66755 1.67359 1.68051 1.69594 1.69902 1.70412 1.71648 1.72110 1.72445 1.72721 1.73235 1.74161 1.75642 1.76636 1.76813 1.77805 1.77922 1.78626 1.79168 1.80335 1.81492 1.83248 1.83624 1.85697 1.87271 1.87619 1.88036 1.88376 1.89228 1.90541 1.91916 1.92257 1.93221 1.95419 1.95556 1.96373 1.98171 1.98436 1.98671 2.00829 2.02090 2.02913 2.03352 2.04053 2.05714 2.06050 2.08781 2.10080 2.10600 2.11351 2.12855 2.13951 2.15777 2.16099 2.17416 2.17510 2.17918 2.20237 2.20723 2.21469 2.22999 2.24578 2.25230 2.26284 2.28657 2.30741 2.32234 2.33055 2.33210 2.34753 2.37208 2.38829 2.39623 2.42976 2.43871 2.45996 2.48278 2.48837 2.49364 2.50059 2.52962 2.53525 2.54291 2.54994 2.56680 2.57456 2.58035 2.61106 2.62755 2.63765 2.65308 2.65640 2.66675 2.67366 2.68111 2.68632 2.69414 2.70022 2.70425 2.71009 2.72938 2.73134 2.73525 2.74283 2.74932 2.76169 2.77299 2.77639 2.78852 2.79720 2.80357 2.80738 2.81766 2.83569 2.83858 2.85452 2.85738 2.86668 2.87883 2.87994 2.89296 2.90287 2.91046 2.91344 2.92024 2.92240 2.93014 2.93892 2.94232 2.95044 2.96132 2.97144 2.98729 2.99843 3.01926 3.02614 3.03567 3.07502 3.08271 3.09176 3.10593 3.11928 3.14190 3.15943 3.17128 3.18688 3.20755 3.24778 3.25675 3.27268 3.29541 3.32430 3.33966 3.36247 3.36643 3.36870 3.38114 3.39962 3.40358 3.42371 3.46281 3.48623 3.48936 3.51554 3.53613 3.54541 3.55162 3.57999 3.58361 3.61476 3.67107 3.71863 3.73397 3.75604 3.77529 3.79808 3.80336 3.82738 3.83369 3.84381 3.86479 3.87352 3.89955 3.94160 3.94782 3.97287 3.98227 4.00415 4.03399 4.07428 4.11959 4.12583 4.14562 4.15247 4.16417 4.19550 4.21617 4.22099 4.26548 4.29782 4.46450 4.85231 4.86480 4.88378 4.99454 5.03036 5.06709 5.07835 5.08696 5.09281 5.10833 5.23013 5.27534 5.30725 5.39031 5.75699 5.76434 5.80680 5.82179 6.35471 6.49117 6.78339 23.55659 23.57008 23.66484 23.81730 23.82060 23.85108 23.86673 23.88990 23.90709 23.91161 23.91424 23.92737 23.93394 23.93899 24.01856 24.08103 24.16005 24.19842 25.13979 35.56525 35.59215 49.93559 50.01142 50.01773 50.07542 66.81199 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 O O O O N N C C C C C C 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 -0.131956 -0.232195 -0.234605 -0.131947 -0.320282 0.557635 0.279221 0.696460 0.573462 -0.622274 -0.648281 -0.311424 -0.302012 -0.257612 -0.122363 -0.783579 -0.054964 -0.068675 -0.011495 -0.121710 0.243062 0.103399 -0.181968 -1.194392 1.507056 -0.819213 0.183085 0.183356 0.183000 0.179285 0.157246 0.154763 0.159588 0.154383 0.128564 0.144669 0.182385 0.194111 0.229979 0.196770 0.159469 -0.00000 1.66418553e+00 3.87774219e-01 3.52026655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2299 0.9856 0.8948 4.4345 -140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729 8.0327 -5.1003 -2.9324 15.0695 0.8928 3.4729 246.4527 -2.9599 -5.8321 -12.9482 -59.7264 -14.2331 -1.0136 5.4730 -15.5644 13.3425 -11172.3392 -2385.7818 -776.0108 449.9697 200.7520 80.7504 -1.7600 -14.6321 16.4784 -2232.3955 -2004.6191 -503.2731 -53.9320 -22.3487 5.7574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.6282503 3.181E-9 1.141E-5 5.7938565,-4.5057054,-1.2881511,10.9793387,2.8397484,1.9121571 C01 [X(C19H15F1N2O4)] 1.6663462 0.3266122 0.4005244 0.000004420 -0.000008687 -0.000004140 -0.000004009 -0.000005553 0.000013451 -0.000005460 0.000004757 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5858,-2.2699,-1.831;2.0918,-2.2471,.9128;1.4302,1.8767,-.9952;-3.9899,-1.4852,-.9755;-5.6109,.6966,1.3072;1.3642,-.2701,-.0852;-3.3912,.6071,.7415;3.6283,-.4269,.4015;3.4329,.7797,-.1463;4.9404,-.9479,.8835;4.4993,1.7955,-.3868;5.9545,.2085,.982;5.8851,1.1362,-.2445;2.321,-1.1505,.4681;1.9846,.9336,-.486;-.0016,-.5835,-.2833;-.9995,.1319,.377;-2.3453,-.1497,.1557;-.3712,-1.5955,-1.163;-2.6815,-1.1976,-.7178;-1.6983,-1.9243,-1.3756;-4.6801,.1231,.7726;-4.8661,-1.2419,.1259;-3.1134,1.8946,1.3984;-2.496,2.8695,.5044;-1.9504,3.6495,-.2268;4.8124,-1.4534,1.8454;5.2954,-1.7185,.1875;4.3697,2.2476,-1.3746;4.3831,2.6151,.3338;5.7418,.7929,1.8849;6.9648,-.1926,1.096;6.0951,.5512,-1.1475;6.6577,1.9067,-.1802;-.6963,.9374,1.0291;-1.9713,-2.7221,-2.0527;-4.7263,-2.0135,.8958;-5.882,-1.2998,-.2565;-4.0731,2.2593,1.7661;-2.4743,1.7258,2.2726;-1.457,4.327,-.8806; Gaussian 16 GINC-VELLON APULGAR Optimization flumioxazin CONF3 gas EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5858,-2.2699,-1.831;2.0918,-2.2471,.9128;1.4302,1.8767,-.9952;-3.9899,-1.4852,-.9755;-5.6109,.6966,1.3072;1.3642,-.2701,-.0852;-3.3912,.6071,.7415;3.6283,-.4269,.4015;3.4329,.7797,-.1463;4.9404,-.9479,.8835;4.4993,1.7955,-.3868;5.9545,.2085,.982;5.8851,1.1362,-.2445;2.321,-1.1505,.4681;1.9846,.9336,-.486;-.0016,-.5835,-.2833;-.9995,.1319,.377;-2.3453,-.1497,.1557;-.3712,-1.5955,-1.163;-2.6815,-1.1976,-.7178;-1.6983,-1.9243,-1.3756;-4.6801,.1231,.7726;-4.8661,-1.2419,.1259;-3.1134,1.8946,1.3984;-2.496,2.8695,.5044;-1.9504,3.6495,-.2268;4.8124,-1.4534,1.8454;5.2954,-1.7185,.1875;4.3697,2.2476,-1.3746;4.3831,2.6151,.3338;5.7418,.7929,1.8849;6.9648,-.1926,1.096;6.0951,.5512,-1.1475;6.6577,1.9067,-.1802;-.6963,.9374,1.0291;-1.9713,-2.7221,-2.0527;-4.7263,-2.0135,.8958;-5.882,-1.2998,-.2565;-4.0731,2.2593,1.7661;-2.4743,1.7258,2.2726;-1.457,4.327,-.8806; Optimization flumioxazin CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3479 1.2054 1.2067 1.3642 1.4284 1.217 1.413 1.4123 1.4152 1.4178 1.3771 1.4718 1.3395 1.4919 1.4957 1.4922 1.4955 1.5412 1.0941 1.0974 1.5413 1.0941 1.0975 1.5395 1.0963 1.093 1.0962 1.093 1.3942 1.3909 1.3926 1.0798 1.4051 1.3837 1.3883 1.0814 1.5218 1.0989 1.087 1.4597 1.0905 1.096 1.2003 1.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 114.0024 110.1614 124.7709 124.962 120.8108 120.8012 118.2999 125.1023 109.0587 125.8331 125.088 109.0748 125.8348 109.7149 110.0271 108.9523 111.5624 110.7677 105.7244 109.6679 110.0065 109.0835 111.5034 110.7338 105.7612 111.8159 108.9648 109.848 109.0324 110.2362 106.802 111.827 108.9318 109.8434 109.0286 110.2481 106.8202 125.6293 128.5207 105.8413 125.7318 128.4054 105.8628 120.7231 120.4052 118.8592 120.8465 117.8917 121.2068 122.6412 118.5843 118.7402 119.2645 119.0674 121.6674 120.2773 118.6459 121.0271 118.819 120.9083 120.2659 124.0638 121.0528 114.8396 113.9232 110.0315 107.0363 108.4518 108.1508 109.1452 113.0023 106.0757 109.3529 110.8124 110.1664 107.1972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 1 1 1 -1 -1 -2 -2 178.3633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0409 181.3161 180.0812 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -32.5851 149.9528 48.6614 -73.3638 168.1582 179.0683 0.0667 -4.5195 176.4789 179.8278 -0.2375 3.424 -176.6414 117.641 -63.663 -66.4695 112.2265 -164.1297 18.0279 12.3996 -165.4428 176.8893 -0.7198 0.2751 -177.3341 58.8772 -179.5188 -64.2201 -124.5082 -2.9042 112.3945 1.0822 -179.4531 -179.7653 -0.3006 13.8489 136.9517 -107.5707 -165.163 -42.0602 73.4173 -178.8091 0.1536 0.3357 179.2984 13.9912 136.975 -107.4401 -165.3848 -42.401 73.1839 -179.7297 0.338 -0.27 179.7977 -43.5991 76.9967 -166.3235 -165.7919 -45.1961 71.4837 76.7236 -162.6806 -46.0008 -43.743 76.833 -166.4869 -165.8377 -45.2617 71.4184 76.6909 -162.7331 -46.053 61.2312 -59.2884 -176.2556 -59.3251 -179.8448 63.1881 -176.2657 63.2147 -53.7525 178.2016 0.8689 -0.5142 -177.847 -0.3715 179.9454 178.3485 -1.3346 -175.9745 1.8647 1.2692 179.1084 -0.916 176.4849 -178.8439 -1.443 -177.9366 1.1202 1.7472 -179.196 177.1111 -1.952 -0.3314 -179.3944 150.1225 -86.9854 31.2586 -32.1894 90.7027 -151.0533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00261 0.00329 0.00348 0.00423 0.00465 0.00685 0.00767 0.00816 0.01035 0.01232 0.01318 0.01516 0.01628 0.01719 0.01782 0.02091 0.02276 0.02346 0.02489 0.02540 0.02662 0.03314 0.03368 0.03873 0.03938 0.04054 0.04075 0.04098 0.04328 0.04357 0.04586 0.04655 0.05552 0.05607 0.06097 0.06458 0.06551 0.06643 0.07001 0.07174 0.07639 0.08029 0.08533 0.08562 0.09704 0.09931 0.10093 0.10228 0.10379 0.11025 0.12040 0.13379 0.13482 0.15763 0.16720 0.16931 0.17589 0.18102 0.18372 0.18762 0.19043 0.20329 0.20692 0.20823 0.21161 0.21517 0.21713 0.21903 0.21997 0.22491 0.22660 0.24077 0.24487 0.25177 0.25228 0.25837 0.26215 0.29457 0.29859 0.29964 0.30646 0.30824 0.31061 0.32114 0.32140 0.32189 0.32227 0.32429 0.32623 0.32819 0.33222 0.33407 0.33516 0.33704 0.33808 0.34039 0.34519 0.35269 0.35496 0.36544 0.37007 0.37906 0.39991 0.40468 0.41159 0.43063 0.43798 0.45359 0.47485 0.48282 0.50265 0.52087 0.81412 0.84625 0.86123 1.09932 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00083462 0.00000040 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.54717 2.27787 2.28037 2.57790 2.69920 2.29978 2.67025 2.66879 2.67431 2.67916 2.60231 2.78133 2.53130 2.81921 2.82640 2.81987 2.82602 2.91240 2.06760 2.07377 2.91254 2.06757 2.07396 2.90922 2.07176 2.06539 2.07151 2.06543 2.63457 2.62834 2.63156 2.04060 2.65525 2.61476 2.62357 2.04360 2.87580 2.07661 2.05421 2.75848 2.06081 2.07111 2.26829 2.00877 1.98972 1.92268 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-2.89375 -0.78898 1.24753 1.33889 -2.83952 -0.80301 -0.76336 1.34107 -2.90563 -2.89427 -0.78984 1.24664 1.33864 -2.84012 -0.80363 1.06876 -1.03468 -3.07619 -1.03531 -3.13875 1.10293 -3.07638 1.10337 -0.93814 3.11009 0.01514 -0.00907 -3.10401 -0.00645 3.14059 3.11278 -0.02336 -3.07121 0.03278 0.02218 3.12617 -0.01612 3.08013 -3.12165 -0.02540 -3.10557 0.01962 0.03058 -3.12742 3.09126 -0.03404 -0.00573 -3.13102 2.62066 -1.51753 0.54608 -0.56120 1.58380 -2.63578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003861 0.000835 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.842163e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2277.0624881546 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 -0.0439068775 0.000000 3.130053 0.000000 4.313426 4.591754 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0.4401893 0.1142878 0.0997783 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= 662 RedAO= T EigKep= 1.33D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.79D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62825031438 -1243.62825031 1 1.238801964706e+03 -7.459278206382e+03 2.699829410084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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 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= 740000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.84% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.21D-14 1.00D-09 XBig12= 2.96D+02 9.19D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.21D-14 1.00D-09 XBig12= 1.06D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 1.34D+00 1.09D-01. 123 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 6.00D-03 6.99D-03. 123 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 2.00D-05 3.19D-04. 119 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 3.86D-08 1.18D-05. 59 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 6.18D-11 4.25D-07. 3 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 8.56D-14 2.07D-08. 1 vectors produced by pass 8 Test12= 5.21D-14 1.00D-09 XBig12= 1.09D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 797 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.12 Bohr**3. 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3.67107 3.71863 3.73397 3.75604 3.77529 3.79808 3.80336 3.82738 3.83369 3.84381 3.86479 3.87352 3.89955 3.94160 3.94782 3.97287 3.98227 4.00415 4.03399 4.07428 4.11959 4.12583 4.14562 4.15247 4.16417 4.19550 4.21617 4.22099 4.26548 4.29782 4.46450 4.85231 4.86480 4.88378 4.99454 5.03036 5.06709 5.07835 5.08696 5.09281 5.10833 5.23013 5.27534 5.30725 5.39031 5.75699 5.76434 5.80680 5.82179 6.35471 6.49117 6.78339 23.55659 23.57008 23.66484 23.81730 23.82060 23.85108 23.86673 23.88990 23.90709 23.91161 23.91424 23.92737 23.93394 23.93899 24.01856 24.08103 24.16005 24.19842 25.13979 35.56525 35.59215 49.93559 50.01142 50.01773 50.07542 66.81199 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 O O O O N N C C C C C C 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 -0.131956 -0.232195 -0.234605 -0.131947 -0.320282 0.557635 0.279221 0.696460 0.573462 -0.622274 -0.648281 -0.311424 -0.302012 -0.257612 -0.122363 -0.783579 -0.054964 -0.068674 -0.011495 -0.121710 0.243062 0.103399 -0.181968 -1.194392 1.507056 -0.819213 0.183085 0.183356 0.183000 0.179285 0.157246 0.154763 0.159588 0.154383 0.128564 0.144669 0.182385 0.194111 0.229979 0.196770 0.159469 -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 25 26 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.131956 -0.232195 -0.234605 -0.131947 -0.320282 0.557635 0.279221 0.696460 0.573462 -0.255833 -0.285996 0.000585 0.011959 -0.257612 -0.122363 -0.783579 0.073600 -0.068674 -0.011495 -0.121710 0.387731 0.103399 0.194528 -0.767642 1.507056 -0.659744 0.00000 1.66418569e+00 3.87773892e-01 3.52027700e-01 3.19773662e+02 4.94257416e+00 2.32918425e+02 -8.42953562e+00 -1.26467133e+01 1.76674118e+02 -2.5604 -0.0010 -0.0004 0.0006 0.6249 3.0539 19.5186 26.9490 29.3574 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 19.5179 26.9472 29.3553 48.3600 65.0007 76.7651 96.6660 112.9661 117.3857 125.0221 156.2150 181.8353 202.3011 230.5135 235.7281 255.9928 265.4082 288.4364 310.2007 320.9082 330.6788 338.7380 353.1420 384.2335 395.8954 443.3933 444.4336 464.5394 472.3673 501.2198 508.7537 543.0981 554.9415 592.7996 596.2532 635.9899 654.4049 679.2929 682.5929 691.7720 713.4972 724.9424 736.8237 743.3119 768.1767 771.5079 779.1797 814.2927 840.0393 860.7680 864.7893 879.3870 887.7856 916.7805 919.1607 958.4769 959.4146 1006.1306 1018.5386 1048.0368 1060.5525 1085.4809 1090.0011 1093.3461 1102.0562 1112.0062 1154.4632 1170.6726 1193.8250 1227.9995 1232.3733 1248.6952 1259.3392 1261.6163 1276.9402 1296.1142 1298.1052 1320.2111 1328.1467 1366.5806 1370.3099 1378.4356 1381.6604 1386.2949 1399.7399 1412.8700 1425.2022 1469.6582 1472.4354 1475.0932 1483.4116 1490.9278 1495.0007 1501.1195 1549.5725 1637.0132 1659.8748 1715.4344 1751.2687 1774.8419 1831.7787 2228.9919 2997.7927 3009.0120 3010.4787 3016.1656 3020.3434 3023.7506 3060.0190 3060.8779 3072.6496 3074.2842 3102.1884 3149.7665 3216.4038 3226.1236 3474.7307 6.0315 5.9408 5.8297 5.1398 5.7127 10.9125 3.5431 4.4683 3.9944 7.1603 3.8373 6.7983 5.4474 5.9435 4.7169 3.7493 4.5797 1.9883 7.0681 7.1244 4.9868 5.0020 2.8771 8.9707 8.0941 8.6402 3.4203 3.0208 3.2824 4.2368 6.0380 6.1060 2.8498 5.7904 7.7898 4.4667 7.2607 1.2626 7.1391 8.6204 3.2736 1.3051 5.6376 5.7566 4.3505 4.1592 5.3528 4.7783 1.8360 1.7185 2.5124 1.7484 2.3258 1.6086 2.5853 3.8638 2.4096 4.2051 2.3311 3.4148 2.9450 4.2947 2.8850 2.6912 2.2299 7.2457 1.1385 2.5964 1.5006 2.2105 2.7878 1.8244 1.2480 1.2749 1.3981 1.8485 1.2290 3.6733 6.4552 1.4257 1.3402 1.6079 1.5720 1.6720 4.1802 3.1108 5.4591 1.1607 2.7102 1.0774 1.3752 1.1015 1.0893 1.0915 3.9168 10.5605 7.1098 9.0959 11.4710 13.1094 12.9947 5.8623 1.0711 1.0719 1.0717 1.0659 1.0708 1.0614 1.0897 1.0916 1.0945 1.1042 1.0903 1.0938 1.0927 1.0914 1.1648 0.0014 0.0025 0.0030 0.0071 0.0142 0.0379 0.0195 0.0336 0.0324 0.0659 0.0552 0.1324 0.1314 0.1861 0.1544 0.1448 0.1901 0.0975 0.4007 0.4323 0.3213 0.3382 0.2114 0.7803 0.7474 1.0008 0.3980 0.3841 0.4315 0.6271 0.9208 1.0611 0.5171 1.1989 1.6317 1.0645 1.8320 0.3433 1.9598 2.4306 0.9819 0.4041 1.8033 1.8739 1.5126 1.4586 1.9147 1.8667 0.7633 0.7502 1.1070 0.7966 1.0800 0.7966 1.2869 2.0914 1.3068 2.5080 1.4249 2.2099 1.9516 2.9814 2.0196 1.8955 1.5956 5.2789 0.8940 2.0965 1.2601 1.9640 2.4945 1.6761 1.1661 1.1956 1.3431 1.8296 1.2202 3.7722 6.7089 1.5687 1.4827 1.8000 1.7681 1.8932 4.8255 3.6587 6.5331 1.4771 3.4620 1.3812 1.7829 1.4426 1.4344 1.4491 5.5412 16.6740 11.5414 15.7704 20.7280 24.3306 25.6900 17.1608 5.6713 5.7181 5.7224 5.7131 5.7553 5.7178 6.0119 6.0256 6.0885 6.1486 6.1821 6.3934 6.6606 6.6924 8.2861 0.2769 0.3861 0.1891 0.2963 0.1837 3.9432 0.3356 0.6554 0.9015 5.0530 6.8527 0.3054 0.2629 0.3885 0.1703 0.9119 4.7417 1.4333 2.4262 8.5860 9.1023 11.3249 4.0762 2.9202 0.3658 2.5337 1.4104 3.0541 3.7350 5.9162 10.6022 12.4832 2.0114 29.5327 19.1648 10.5623 5.5177 55.9931 12.4701 14.9719 1.4113 31.5052 29.5870 7.3380 8.0744 5.5749 2.2921 5.7970 1.3312 1.9412 0.7249 44.4671 6.1235 1.8414 30.0832 9.6551 1.2271 5.9319 0.8887 14.1394 19.0060 41.0605 10.9531 18.0925 9.0149 44.1392 3.1316 167.1946 3.6073 2.8478 62.2540 5.4932 54.4072 3.9608 26.8139 193.3299 7.2640 58.4905 70.6218 0.4299 2.4773 23.1260 24.4300 0.7480 591.7124 3.1278 34.8266 2.2675 19.0776 18.6348 37.9961 37.2434 7.3700 2.5322 384.0643 23.8395 7.4819 17.7914 586.3746 625.9317 13.4047 0.4740 38.4176 6.5025 10.1153 12.0764 15.6028 34.5116 25.8050 1.8029 56.6430 34.1175 9.9320 4.1436 0.4717 0.2093 62.5731 -0.04 -0.08 0.04 0.07 -0.15 -0.19 -0.08 0.12 0.20 -0.02 -0.02 0.08 0.03 0.08 -0.03 0.00 -0.05 -0.02 0.02 0.03 -0.03 0.01 -0.03 -0.06 -0.04 0.05 0.06 0.03 -0.05 -0.12 -0.07 0.14 0.15 -0.01 0.00 -0.01 -0.05 0.16 0.07 0.03 -0.09 -0.10 -0.04 0.05 0.10 -0.00 -0.04 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.02 -0.06 0.04 -0.01 -0.02 0.05 -0.03 -0.05 0.07 0.02 0.05 -0.00 -0.00 0.04 0.07 0.04 0.04 -0.10 0.07 -0.03 -0.13 0.11 -0.09 -0.15 0.06 -0.17 -0.15 0.06 0.02 -0.23 -0.09 0.25 0.18 -0.10 0.08 0.26 -0.03 -0.09 0.08 0.01 0.01 -0.06 -0.03 0.25 -0.02 -0.08 0.19 0.14 0.02 -0.00 -0.05 -0.04 -0.06 0.10 0.00 0.07 0.09 -0.01 0.03 0.08 0.05 0.08 -0.14 0.03 0.08 -0.09 0.14 -0.15 -0.17 -0.07 -0.05 -0.13 -0.05 -0.00 -0.05 0.05 -0.07 -0.16 -0.03 0.01 0.07 0.09 0.02 0.18 0.01 -0.06 -0.15 0.05 0.01 0.03 -0.03 0.01 0.02 0.00 -0.01 -0.02 -0.06 0.07 0.13 0.01 0.02 0.05 -0.10 0.11 0.21 0.00 0.09 0.20 -0.02 -0.02 -0.06 0.03 -0.05 -0.12 0.00 -0.03 -0.12 0.03 -0.02 -0.08 0.02 -0.00 -0.02 -0.04 -0.03 -0.10 -0.02 -0.00 -0.00 -0.05 -0.01 -0.05 0.06 0.01 0.12 0.03 0.01 0.13 0.08 0.01 0.01 0.03 -0.01 -0.04 -0.02 -0.02 -0.07 -0.14 0.07 0.12 0.03 0.08 0.17 0.09 -0.02 0.03 -0.08 0.03 0.01 -0.21 0.12 0.18 -0.10 0.17 0.32 0.11 0.08 0.23 -0.02 0.12 0.26 0.07 -0.02 -0.10 -0.08 -0.01 -0.03 0.08 0.01 0.12 0.01 0.02 0.19 0.10 0.02 0.06 0.13 0.01 -0.03 -0.06 -0.02 -0.11 -0.04 -0.09 0.03 0.05 0.01 0.05 -0.09 -0.10 -0.06 -0.02 0.03 -0.06 0.01 0.08 -0.09 -0.01 -0.07 -0.01 0.02 -0.00 -0.01 -0.01 0.04 -0.00 -0.05 0.01 -0.04 0.01 0.12 0.02 -0.09 0.04 -0.07 -0.05 0.16 -0.01 -0.06 0.11 -0.03 0.02 -0.01 0.02 -0.05 -0.06 -0.04 -0.01 -0.08 0.02 0.00 -0.07 0.03 -0.00 -0.03 0.01 -0.03 -0.07 0.02 -0.02 -0.02 -0.01 -0.03 -0.04 0.00 -0.01 0.05 -0.07 -0.05 0.06 -0.10 0.06 -0.03 0.06 0.19 -0.02 0.15 0.32 -0.03 0.23 0.01 0.14 0.02 0.05 0.12 0.04 -0.09 -0.00 -0.07 -0.14 0.05 -0.10 -0.09 0.17 -0.04 -0.03 0.21 0.01 -0.02 0.10 -0.01 -0.10 0.15 -0.05 0.02 -0.08 0.03 -0.05 -0.03 -0.01 -0.12 0.05 -0.10 -0.04 0.11 -0.15 0.06 0.01 0.01 -0.01 -0.10 0.11 0.43 -0.04 0.29 -0.01 -0.14 0.13 0.05 -0.05 -0.04 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 0.03 0.06 -0.06 0.02 -0.05 -0.04 0.03 0.01 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.03 0.00 -0.02 -0.01 0.02 0.01 -0.00 0.04 0.02 0.00 0.06 0.03 0.03 -0.04 -0.04 0.01 -0.03 -0.02 0.02 -0.05 -0.02 0.03 -0.00 -0.07 0.02 0.00 -0.04 0.01 -0.09 0.07 0.01 -0.02 0.01 -0.00 -0.07 0.07 0.02 0.04 -0.06 -0.02 0.05 -0.07 0.06 -0.02 0.07 -0.11 0.12 0.08 -0.29 0.29 0.08 0.02 -0.03 -0.03 0.06 0.02 -0.04 0.00 0.03 0.01 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumioxazin CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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3.063915 3.824022 2.751801 0.000000 7.319462 5.291609 6.267953 11.223490 12.608853 5.724337 10.392910 3.416091 3.868241 2.171083 3.497135 1.092959 2.174531 4.782964 5.345357 7.112339 8.003296 9.357512 7.803034 9.866661 9.173675 11.653631 11.916884 10.296464 9.961613 9.797573 2.604643 2.437322 4.335117 3.889668 1.757624 0.000000 6.227225 5.301171 4.851942 10.289927 11.961435 4.917751 9.672719 3.072637 2.853366 2.775913 2.161807 2.161510 1.096199 4.444079 4.180832 6.261266 7.268634 8.569043 6.813279 8.959422 8.180250 10.953254 11.179627 9.647870 9.050425 8.670442 3.823790 2.751979 2.430250 3.063431 3.062423 2.518548 0.000000 7.552318 6.268733 5.290737 11.203032 12.417492 5.724387 10.174427 3.868006 3.416203 3.497057 2.171106 2.174698 1.092979 5.345443 4.783054 7.110372 7.879912 9.240893 7.914283 9.856277 9.269721 11.516663 11.950091 9.897731 9.229605 8.782831 4.335761 3.890162 2.603393 2.437115 2.518683 2.475948 1.757741 0.000000 4.484490 4.234165 3.082534 4.553574 4.928314 2.635428 2.730263 4.577926 4.296160 5.945480 5.453009 6.690814 6.706524 3.711869 3.079465 2.125615 1.079840 2.159523 3.365455 3.398680 3.869869 4.074202 4.790822 2.625771 2.692091 3.241241 6.060358 6.607798 5.758419 5.394346 6.496377 7.744296 7.142112 7.515530 0.000000 2.606151 5.052566 5.816932 2.600960 6.018562 4.583515 4.572505 6.530367 6.715799 7.716291 8.065459 8.978622 8.937528 5.219975 5.609630 3.403551 3.872068 3.410911 2.149712 2.147179 1.081425 4.838930 3.913786 5.876072 6.170940 6.628103 7.926067 7.670105 8.084890 8.634770 9.346215 9.806425 8.752125 9.969499 4.951265 0.000000 5.976505 6.822038 7.523988 2.079201 2.880305 6.410546 2.945074 8.518194 8.686752 9.725259 10.062969 10.909763 11.127567 7.112743 7.458589 5.075193 4.331312 3.112982 4.835276 2.729523 3.786256 2.140576 1.098895 4.257554 5.382432 6.405843 9.602119 10.050996 10.297960 10.233289 10.882774 11.833690 11.307238 12.087982 4.996561 4.097060 0.000000 6.726994 8.114545 8.006475 2.032650 2.550276 7.321003 3.291846 9.572898 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6.971040 7.683094 3.788540 6.340866 5.934754 5.452112 4.495600 7.078394 6.085511 8.477298 6.490751 8.681148 8.030741 6.789353 4.849342 5.156421 4.403392 4.680136 6.027823 5.661077 6.275552 5.549292 6.606644 3.722135 2.263246 1.062997 8.952639 9.126032 6.206336 6.205826 8.482976 9.760170 8.447578 8.496832 3.964266 7.164369 7.351556 7.185498 4.257291 4.212388 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5294,-2.6404,-1.3153;1.9957,-2.0637,1.3893;1.4115,1.5818,-1.3407;-4.0483,-1.6556,-.7167;-5.6759,.9654,1.0383;1.3065,-.3296,-.0079;-3.4495,.7414,.5404;3.5613,-.4022,.5383;3.3883,.6667,-.2503;4.86,-.8237,1.1395;4.4702,1.6013,-.6777;5.8863,.3191,1.0136;5.8459,.9736,-.3792;2.2445,-1.0848,.7314;1.9471,.7596,-.6384;-.0599,-.6652,-.1596;-1.0586,.18,.3218;-2.4043,-.1294,.1412;-.4289,-1.834,-.8171;-2.7405,-1.3324,-.5023;-1.7566,-2.1881,-.9792;-4.7444,.2855,.6495;-4.9374,-1.182,.2959;-3.1657,2.1344,.9215;-2.5238,2.8978,-.1443;-1.9583,3.5048,-1.0118;4.7119,-1.1181,2.1828;5.2157,-1.7247,.6238;4.3604,1.8404,-1.7397;4.3535,2.5533,-.1442;5.6676,1.0795,1.7725;6.89,-.0586,1.2249;6.0618,.2126,-1.1381;6.6266,1.7339,-.4627;-.7552,1.1003,.7983;-2.0294,-3.1062,-1.4813;-4.818,-1.7788,1.2108;-5.9483,-1.3088,-.0831;-4.1261,2.5757,1.1898;-2.5414,2.1445,1.8222;-1.4474,4.0281,-1.7833; 0.4401893 0.1142878 0.0997783 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= 662 RedAO= T EigKep= 1.33D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.79D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62825031437 -1243.62825031434 0.000000000032 -1243.62825031 2 1.238801965026e+03 -7.459278209522e+03 2.699829412904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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. PT474.100S Thu Mar 9 15:42:37 2023 -24.70421 -19.18137 -19.13485 -19.13359 -19.11973 -14.38789 -14.37651 -10.30788 -10.30639 -10.30230 -10.27949 -10.26468 -10.25758 -10.25294 -10.24665 -10.24000 -10.21419 -10.21336 -10.20782 -10.20000 -10.19792 -10.19734 -10.18983 -10.18961 -10.18694 -10.17895 -1.24468 -1.10676 -1.09059 -1.07325 -1.07108 -0.98491 -0.98072 -0.89499 -0.87074 -0.81369 -0.81013 -0.78127 -0.77833 -0.77672 -0.74778 -0.71688 -0.67865 -0.67743 -0.66330 -0.65228 -0.62287 -0.61377 -0.59063 -0.57624 -0.56340 -0.56104 -0.54255 -0.53381 -0.52516 -0.51820 -0.49893 -0.49783 -0.49086 -0.48555 -0.48407 -0.47836 -0.47151 -0.46281 -0.45775 -0.45667 -0.45621 -0.44488 -0.44451 -0.43347 -0.43190 -0.42365 -0.42102 -0.41165 -0.41102 -0.40500 -0.39698 -0.37284 -0.35803 -0.35440 -0.35315 -0.35195 -0.32890 -0.30971 -0.30811 -0.30244 -0.29284 -0.28717 -0.28159 -0.27890 -0.26378 -0.23517 -0.09910 -0.04043 -0.03739 -0.01241 -0.00569 -0.00482 0.00542 0.01240 0.01410 0.01549 0.01791 0.01994 0.02668 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1.23609 1.24305 1.24568 1.25523 1.25782 1.26990 1.27572 1.28301 1.29512 1.29886 1.31163 1.31378 1.32880 1.34290 1.35076 1.36680 1.37431 1.37689 1.38545 1.39724 1.40129 1.41583 1.43409 1.45585 1.45802 1.46679 1.47568 1.48103 1.48660 1.49297 1.49917 1.50398 1.51927 1.53148 1.54024 1.54168 1.55601 1.55684 1.56143 1.56557 1.57357 1.57492 1.58338 1.58971 1.59865 1.61244 1.61746 1.62443 1.62636 1.62938 1.63548 1.63913 1.65190 1.65370 1.66042 1.66755 1.67359 1.68051 1.69594 1.69902 1.70412 1.71648 1.72110 1.72445 1.72721 1.73235 1.74161 1.75642 1.76636 1.76813 1.77805 1.77922 1.78626 1.79168 1.80335 1.81492 1.83248 1.83624 1.85697 1.87271 1.87619 1.88036 1.88376 1.89228 1.90541 1.91916 1.92257 1.93221 1.95419 1.95556 1.96373 1.98171 1.98436 1.98671 2.00829 2.02090 2.02913 2.03352 2.04053 2.05714 2.06050 2.08781 2.10080 2.10600 2.11351 2.12855 2.13951 2.15777 2.16099 2.17416 2.17510 2.17918 2.20237 2.20723 2.21469 2.22999 2.24578 2.25230 2.26284 2.28657 2.30741 2.32234 2.33055 2.33210 2.34753 2.37208 2.38829 2.39623 2.42976 2.43871 2.45996 2.48278 2.48837 2.49364 2.50059 2.52962 2.53525 2.54291 2.54994 2.56680 2.57456 2.58035 2.61106 2.62755 2.63765 2.65308 2.65640 2.66675 2.67366 2.68111 2.68632 2.69414 2.70022 2.70425 2.71009 2.72938 2.73134 2.73525 2.74283 2.74932 2.76169 2.77299 2.77639 2.78852 2.79720 2.80357 2.80738 2.81766 2.83569 2.83858 2.85452 2.85738 2.86668 2.87883 2.87994 2.89296 2.90287 2.91046 2.91344 2.92024 2.92240 2.93014 2.93892 2.94232 2.95044 2.96132 2.97144 2.98729 2.99843 3.01926 3.02614 3.03567 3.07502 3.08271 3.09176 3.10593 3.11928 3.14190 3.15943 3.17128 3.18688 3.20755 3.24778 3.25675 3.27268 3.29541 3.32430 3.33966 3.36247 3.36643 3.36870 3.38114 3.39962 3.40358 3.42371 3.46281 3.48623 3.48936 3.51554 3.53613 3.54541 3.55162 3.57999 3.58361 3.61476 3.67107 3.71863 3.73397 3.75604 3.77529 3.79808 3.80336 3.82738 3.83369 3.84381 3.86479 3.87352 3.89955 3.94160 3.94782 3.97287 3.98227 4.00415 4.03399 4.07428 4.11959 4.12583 4.14562 4.15247 4.16417 4.19550 4.21617 4.22099 4.26548 4.29782 4.46450 4.85231 4.86480 4.88378 4.99454 5.03036 5.06709 5.07835 5.08696 5.09281 5.10833 5.23013 5.27534 5.30725 5.39031 5.75699 5.76434 5.80680 5.82179 6.35471 6.49117 6.78339 23.55659 23.57008 23.66484 23.81730 23.82060 23.85108 23.86673 23.88990 23.90709 23.91161 23.91424 23.92737 23.93394 23.93899 24.01856 24.08103 24.16005 24.19842 25.13979 35.56525 35.59215 49.93559 50.01142 50.01773 50.07542 66.81199 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 O O O O N N C C C C C C 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 -0.131956 -0.232195 -0.234605 -0.131947 -0.320282 0.557635 0.279221 0.696460 0.573462 -0.622274 -0.648281 -0.311424 -0.302012 -0.257612 -0.122363 -0.783580 -0.054964 -0.068675 -0.011495 -0.121710 0.243062 0.103399 -0.181968 -1.194392 1.507056 -0.819213 0.183085 0.183356 0.183000 0.179285 0.157246 0.154763 0.159588 0.154383 0.128564 0.144669 0.182385 0.194111 0.229979 0.196770 0.159469 -0.00000 4.2299 0.9856 0.8948 4.4345 -140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729 8.0327 -5.1003 -2.9324 15.0695 0.8928 3.4729 246.4527 -2.9599 -5.8321 -12.9482 -59.7264 -14.2331 -1.0136 5.4730 -15.5644 13.3425 -11172.3393 -2385.7819 -776.0108 449.9697 200.7520 80.7504 -1.7600 -14.6321 16.4784 -2232.3955 -2004.6191 -503.2731 -53.9319 -22.3487 5.7574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Wavefunction flumioxazin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6282503 RMSD=3.202e-09 Dipole=1.6663462,0.326612,0.4005247 Quadrupole=5.7938575,-4.5057069,-1.2881506,10.9793374,2.8397482,1.9121578 PG=C01 [X(C19H15F1N2O4)] 0 0.5857596624 -2.2698831163 -1.8310021169 0 2.0917518412 -2.2471455259 0.9128459362 0 1.4301637773 1.8766834984 -0.9951731783 0 -3.9898709188 -1.4852072805 -0.9755282364 0 -5.6108952013 0.6965901285 1.3071564208 0 1.3641880644 -0.2701129678 -0.0851942484 0 -3.391237838 0.6071161058 0.74153502 0 3.6282698707 -0.4269127751 0.4014632211 0 3.4328899077 0.7797405632 -0.1463400674 0 4.9404426981 -0.9479174084 0.8835442822 0 4.4992749972 1.7954773307 -0.3867575071 0 5.9544966683 0.2084625675 0.9820370889 0 5.8851435549 1.1362417635 -0.2445229691 0 2.3209745196 -1.1504752717 0.4681451412 0 1.9846482927 0.9335920706 -0.4859548269 0 -0.001564564 -0.5835241284 -0.2832671198 0 -0.99952782 0.1319041958 0.3769589553 0 -2.3452542608 -0.1496593834 0.1556813362 0 -0.3711730643 -1.595459436 -1.1629630285 0 -2.6815003276 -1.1976286433 -0.7178205413 0 -1.6982729582 -1.9243141909 -1.3755898795 0 -4.6800724283 0.1230782121 0.7726291303 0 -4.8661060059 -1.2418643019 0.1259259104 0 -3.1133695158 1.8945776267 1.3983981347 0 -2.4960237144 2.8695243915 0.5044442185 0 -1.9503954023 3.6495211806 -0.2267767185 0 4.8123594607 -1.4534335065 1.8453957498 0 5.2954106901 -1.7185066084 0.1875138483 0 4.3697103696 2.2476018005 -1.3746236754 0 4.3831110704 2.6151226041 0.3337858753 0 5.7418206994 0.7929173892 1.8848775632 0 6.9647914339 -0.1926238024 1.0960229325 0 6.0950659824 0.5512307725 -1.1474880299 0 6.6576633203 1.9067445286 -0.1801611182 0 -0.696326138 0.9373878165 1.0291241374 0 -1.971266066 -2.72206698 -2.0527492138 0 -4.7262605333 -2.0134540334 0.895771532 0 -5.8820204167 -1.2997788464 -0.2564644599 0 -4.0730622069 2.2593041262 1.7661295148 0 -2.4743022466 1.7258129653 2.2726350357 0 -1.4569981028 4.3270325119 -0.8806109969 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5858,-2.2699,-1.831;2.0918,-2.2471,.9128;1.4302,1.8767,-.9952;-3.9899,-1.4852,-.9755;-5.6109,.6966,1.3072;1.3642,-.2701,-.0852;-3.3912,.6071,.7415;3.6283,-.4269,.4015;3.4329,.7797,-.1463;4.9404,-.9479,.8835;4.4993,1.7955,-.3868;5.9545,.2085,.982;5.8851,1.1362,-.2445;2.321,-1.1505,.4681;1.9846,.9336,-.486;-.0016,-.5835,-.2833;-.9995,.1319,.377;-2.3453,-.1497,.1557;-.3712,-1.5955,-1.163;-2.6815,-1.1976,-.7178;-1.6983,-1.9243,-1.3756;-4.6801,.1231,.7726;-4.8661,-1.2419,.1259;-3.1134,1.8946,1.3984;-2.496,2.8695,.5044;-1.9504,3.6495,-.2268;4.8124,-1.4534,1.8454;5.2954,-1.7185,.1875;4.3697,2.2476,-1.3746;4.3831,2.6151,.3338;5.7418,.7929,1.8849;6.9648,-.1926,1.096;6.0951,.5512,-1.1475;6.6577,1.9067,-.1802;-.6963,.9374,1.0291;-1.9713,-2.7221,-2.0527;-4.7263,-2.0135,.8958;-5.882,-1.2998,-.2565;-4.0731,2.2593,1.7661;-2.4743,1.7258,2.2726;-1.457,4.327,-.8806; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumioxazin CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2277.0624881546 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 -0.0439068775 0.000000 3.130053 0.000000 4.313426 4.591754 0.000000 4.720588 6.413473 6.378046 0.000000 7.552916 8.255412 7.501323 3.549452 0.000000 2.766383 2.331114 2.332627 5.561933 7.178088 0.000000 5.541803 6.183796 5.279571 2.772090 2.292338 4.905822 0.000000 4.199680 2.436318 3.476898 7.813588 9.351188 2.321096 7.103404 0.000000 4.499382 3.475999 2.436127 7.804801 9.160219 2.320659 6.883810 1.339505 0.000000 5.299021 3.131117 4.881599 9.137578 10.687122 3.766626 8.476744 1.491860 2.513599 0.000000 5.824826 4.881387 3.129889 9.120041 10.309822 3.766480 8.058873 2.513754 1.492213 3.055243 0.000000 6.548185 4.577728 5.211709 10.275749 11.580253 4.736977 9.357324 2.480343 2.821009 1.541175 2.551448 0.000000 6.496312 5.213121 4.578054 10.243157 11.608614 4.737326 9.343636 2.820324 2.479976 2.551218 1.541251 1.539491 0.000000 3.090327 1.205399 3.478295 6.482516 8.187194 1.413033 5.982745 1.495664 2.310775 2.659925 3.762245 3.913219 4.294214 0.000000 3.745437 3.476378 1.206722 6.464144 7.807925 1.412263 5.523900 2.310839 1.495464 3.761958 2.660082 4.294241 3.913211 2.316627 0.000000 2.363100 2.929214 2.934157 4.147149 5.969316 1.415182 3.736004 3.697172 3.697664 5.090940 5.091946 6.140269 6.132897 2.506041 2.507542 0.000000 3.627232 3.937393 3.290958 3.658746 4.738021 2.441794 2.465567 4.661479 4.509973 6.058539 5.795478 6.980719 6.985244 3.560695 3.208213 1.394155 0.000000 4.127118 4.965860 4.436701 2.401684 3.564610 3.719206 1.417750 5.985004 5.860201 7.365350 7.136202 8.348472 8.339853 4.782568 4.509234 2.423591 1.392559 0.000000 1.347903 3.286286 3.915194 3.625226 6.229741 2.435078 4.195145 4.450671 4.598477 5.728941 5.985166 6.918761 6.888194 3.179022 3.521979 1.390859 2.397910 2.779597 0.000000 3.614400 5.152135 5.141410 1.364166 4.033603 4.198583 2.427045 6.454456 6.451538 7.792351 7.786644 8.913308 8.891476 5.141351 5.135057 2.783526 2.407329 1.405100 2.386217 0.000000 2.354490 4.439082 4.937552 2.367337 5.419860 3.712165 3.708974 5.811384 5.928895 7.080225 7.295494 8.286859 8.255575 4.489158 4.745839 2.422748 2.790646 2.431620 1.383673 1.388333 0.000000 6.343039 7.176017 6.598124 2.473664 1.216991 6.117479 1.377082 8.334795 8.191207 9.680581 9.402208 10.636973 10.662312 7.122451 6.830774 4.847952 3.701762 2.430306 5.026580 2.821347 4.206874 0.000000 5.882961 7.074010 7.115140 1.428357 2.389063 6.309155 2.443960 8.537827 8.546014 9.840162 9.858938 10.950882 11.017349 7.195804 7.213865 4.925913 4.111044 2.747452 4.689423 2.342299 3.571478 1.521809 0.000000 6.438580 6.669552 5.135484 4.222171 2.771486 5.189938 1.471814 7.199507 6.817814 8.556211 7.819780 9.232689 9.178644 6.298398 5.519426 4.318833 2.935759 2.512618 5.124507 3.771821 4.927620 2.446294 3.811632 0.000000 6.431579 6.884387 4.318511 4.835865 3.881806 5.010612 2.444609 6.955866 6.320026 8.367653 7.133164 8.872465 8.591227 6.274168 4.980476 4.332016 3.122550 3.042998 5.218364 4.250890 5.210741 3.519227 4.760681 1.459723 0.000000 6.636638 7.239363 3.893786 5.575439 4.946919 5.135177 3.502839 6.937831 6.100973 8.357805 6.712773 8.705713 8.228764 6.462777 4.788320 4.660451 3.693545 3.838745 5.556996 4.926510 5.696576 4.570093 5.705385 2.659611 1.200329 0.000000 5.660975 2.983510 5.531524 9.243261 10.656291 4.125204 8.530145 2.130905 3.294998 1.094125 3.954232 2.193573 3.496433 2.862796 4.373675 5.334961 6.200616 7.469029 5.994948 7.924232 7.279067 9.682070 9.832295 8.615461 8.596428 8.721749 0.000000 5.153565 3.327010 5.409646 9.360745 11.226478 4.198419 9.009624 2.119752 3.133956 1.097392 3.648521 2.186063 2.946868 3.041165 4.295153 5.437625 6.564005 7.800132 5.826586 8.045002 7.169188 10.160908 10.172876 9.231912 9.047482 9.027129 1.747047 0.000000 5.910519 5.533929 2.987055 9.163828 10.450362 4.127309 8.209850 3.295034 2.130946 3.954289 1.094113 3.496210 2.192895 4.374934 2.864415 5.321126 6.030998 7.292424 6.106545 7.875314 7.363783 9.540590 9.986407 7.988164 7.145347 6.574699 4.925660 4.362019 0.000000 6.555110 5.406227 3.321343 9.414554 10.222934 4.196907 8.039829 3.135019 2.121808 3.648028 1.097495 2.946438 2.185779 4.295368 3.041734 5.462369 5.927988 7.276444 6.524759 8.096399 7.778926 9.409791 10.023351 7.605906 6.885952 6.441856 4.361464 4.431030 1.747545 0.000000 7.055032 4.848694 5.297134 10.396037 11.367814 4.916796 9.206221 2.855801 3.075253 2.162263 2.776576 1.096330 2.161657 4.181638 4.444882 6.291416 6.939491 8.323422 7.236185 9.038177 8.565570 10.502459 10.943599 8.936706 8.606972 8.472866 2.431368 3.063915 3.824022 2.751801 0.000000 7.319462 5.291609 6.267953 11.223490 12.608853 5.724337 10.392910 3.416091 3.868241 2.171083 3.497135 1.092959 2.174531 4.782964 5.345357 7.112339 8.003296 9.357512 7.803034 9.866661 9.173675 11.653631 11.916884 10.296464 9.961613 9.797573 2.604643 2.437322 4.335117 3.889668 1.757624 0.000000 6.227225 5.301171 4.851942 10.289927 11.961435 4.917751 9.672719 3.072637 2.853366 2.775913 2.161807 2.161510 1.096199 4.444079 4.180832 6.261266 7.268634 8.569043 6.813279 8.959422 8.180250 10.953254 11.179627 9.647870 9.050425 8.670442 3.823790 2.751979 2.430250 3.063431 3.062423 2.518548 0.000000 7.552318 6.268733 5.290737 11.203032 12.417492 5.724387 10.174427 3.868006 3.416203 3.497057 2.171106 2.174698 1.092979 5.345443 4.783054 7.110372 7.879912 9.240893 7.914283 9.856277 9.269721 11.516663 11.950091 9.897731 9.229605 8.782831 4.335761 3.890162 2.603393 2.437115 2.518683 2.475948 1.757741 0.000000 4.484490 4.234165 3.082534 4.553574 4.928314 2.635428 2.730263 4.577926 4.296160 5.945480 5.453009 6.690814 6.706524 3.711869 3.079465 2.125615 1.079840 2.159523 3.365455 3.398680 3.869869 4.074202 4.790822 2.625771 2.692091 3.241241 6.060358 6.607798 5.758419 5.394346 6.496377 7.744296 7.142112 7.515530 0.000000 2.606151 5.052566 5.816932 2.600960 6.018562 4.583515 4.572505 6.530367 6.715799 7.716291 8.065459 8.978622 8.937528 5.219975 5.609630 3.403551 3.872068 3.410911 2.149712 2.147179 1.081425 4.838930 3.913786 5.876072 6.170940 6.628103 7.926067 7.670105 8.084890 8.634770 9.346215 9.806425 8.752125 9.969499 4.951265 0.000000 5.976505 6.822038 7.523988 2.079201 2.880305 6.410546 2.945074 8.518194 8.686752 9.725259 10.062969 10.909763 11.127567 7.112743 7.458589 5.075193 4.331312 3.112982 4.835276 2.729523 3.786256 2.140576 1.098895 4.257554 5.382432 6.405843 9.602119 10.050996 10.297960 10.233289 10.882774 11.833690 11.307238 12.087982 4.996561 4.097060 0.000000 6.726994 8.114545 8.006475 2.032650 2.550276 7.321003 3.291846 9.572898 9.544846 10.888027 10.833692 11.996325 12.016675 8.236290 8.180776 5.923977 5.127346 3.741838 5.592728 3.235215 4.375640 2.127965 1.087041 4.539594 5.424670 6.320928 10.900054 11.194079 10.905603 11.002171 12.003266 12.965168 12.151986 12.943388 5.792157 4.532498 1.781225 0.000000 7.426811 7.683822 6.169010 4.641656 2.240014 6.276069 2.060195 8.269739 7.885808 9.607731 8.850707 10.265120 10.221050 7.361730 6.597367 5.372038 3.987761 3.373717 6.094487 4.478486 5.745667 2.432892 3.946817 1.090533 2.109803 3.226468 9.630235 10.299674 9.008045 8.584001 9.924531 11.326747 10.714360 10.911499 3.700404 6.619323 4.409156 4.475521 0.000000 6.493797 6.203408 5.093740 4.812293 3.439428 4.927178 2.106305 6.736238 6.453016 8.003552 7.463779 8.660984 8.750086 5.875704 5.302798 4.240295 2.882550 2.831173 5.220856 4.187155 5.218735 3.111944 4.374494 1.095983 2.105955 3.197216 7.961506 8.750972 7.772726 7.181513 8.278003 9.703675 9.301127 9.457364 2.308491 6.224599 4.577028 5.211822 1.759885 0.000000 6.971040 7.683094 3.788540 6.340866 5.934754 5.452112 4.495600 7.078394 6.085511 8.477298 6.490751 8.681148 8.030741 6.789353 4.849342 5.156421 4.403392 4.680136 6.027823 5.661077 6.275552 5.549292 6.606644 3.722135 2.263246 1.062997 8.952639 9.126032 6.206336 6.205826 8.482976 9.760170 8.447578 8.496832 3.964266 7.164369 7.351556 7.185498 4.257291 4.212388 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5294,-2.6404,-1.3153;1.9957,-2.0637,1.3893;1.4115,1.5818,-1.3407;-4.0483,-1.6556,-.7167;-5.6759,.9654,1.0383;1.3065,-.3296,-.0079;-3.4495,.7414,.5404;3.5613,-.4022,.5383;3.3883,.6667,-.2503;4.86,-.8237,1.1395;4.4702,1.6013,-.6777;5.8863,.3191,1.0136;5.8459,.9736,-.3792;2.2445,-1.0848,.7314;1.9471,.7596,-.6384;-.0599,-.6652,-.1596;-1.0586,.18,.3218;-2.4043,-.1294,.1412;-.4289,-1.834,-.8171;-2.7405,-1.3324,-.5023;-1.7566,-2.1881,-.9792;-4.7444,.2855,.6495;-4.9374,-1.182,.2959;-3.1657,2.1344,.9215;-2.5238,2.8978,-.1443;-1.9583,3.5048,-1.0118;4.7119,-1.1181,2.1828;5.2157,-1.7247,.6238;4.3604,1.8404,-1.7397;4.3535,2.5533,-.1442;5.6676,1.0795,1.7725;6.89,-.0586,1.2249;6.0618,.2126,-1.1381;6.6266,1.7339,-.4627;-.7552,1.1003,.7983;-2.0294,-3.1062,-1.4813;-4.818,-1.7788,1.2108;-5.9483,-1.3088,-.0831;-4.1261,2.5757,1.1898;-2.5414,2.1445,1.8222;-1.4474,4.0281,-1.7833; 0.4401893 0.1142878 0.0997783 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= 662 RedAO= T EigKep= 1.33D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.79D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62825031438 -1243.62825031447 -0.000000000091 -1243.62825031 2 1.238801965026e+03 -7.459278209522e+03 2.699829412904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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 3.0669 404.27 0.0001 0.000 92 93 0.69550 -1243.51554427 2 Singlet-A 3.6481 339.86 0.0001 0.000 88 93 0.30210 89 93 0.50176 90 93 -0.28255 91 93 -0.24272 92 93 0.10181 3 Singlet-A 3.8154 324.96 0.0006 0.000 89 93 0.30145 91 93 0.63320 4 Singlet-A 4.2936 288.76 0.0088 0.000 84 93 -0.21614 85 93 -0.28127 87 93 0.10247 88 93 0.41310 89 93 -0.32282 90 93 -0.22857 91 93 0.13326 5 Singlet-A 4.3485 285.12 0.0029 0.000 84 93 0.53417 85 93 0.24546 86 93 -0.12559 88 93 0.25835 89 93 -0.17251 90 93 -0.10675 91 93 0.12458 6 Singlet-A 4.4988 275.59 0.0004 0.000 88 93 0.37283 90 93 0.58707 7 Singlet-A 4.5712 271.23 0.1033 0.000 91 95 -0.26244 92 94 0.63910 8 Singlet-A 4.7941 258.62 0.0017 0.000 87 93 0.69007 9 Singlet-A 4.8147 257.51 0.0489 0.000 92 95 0.67959 10 Singlet-A 5.0820 243.97 0.0016 0.000 84 93 0.17959 86 93 0.67686 PT16602S Thu Mar 9 16:17:16 2023 -24.70421 -19.18137 -19.13485 -19.13359 -19.11973 -14.38789 -14.37651 -10.30788 -10.30639 -10.30230 -10.27949 -10.26468 -10.25758 -10.25294 -10.24665 -10.24000 -10.21419 -10.21336 -10.20782 -10.20000 -10.19792 -10.19734 -10.18983 -10.18961 -10.18694 -10.17895 -1.24468 -1.10676 -1.09059 -1.07325 -1.07108 -0.98491 -0.98072 -0.89499 -0.87074 -0.81369 -0.81013 -0.78127 -0.77833 -0.77672 -0.74778 -0.71688 -0.67865 -0.67743 -0.66330 -0.65228 -0.62287 -0.61377 -0.59063 -0.57624 -0.56340 -0.56104 -0.54255 -0.53381 -0.52516 -0.51820 -0.49893 -0.49783 -0.49086 -0.48555 -0.48407 -0.47836 -0.47151 -0.46281 -0.45775 -0.45667 -0.45621 -0.44488 -0.44451 -0.43347 -0.43190 -0.42365 -0.42102 -0.41165 -0.41102 -0.40500 -0.39698 -0.37284 -0.35803 -0.35440 -0.35315 -0.35195 -0.32890 -0.30971 -0.30811 -0.30244 -0.29284 -0.28717 -0.28159 -0.27890 -0.26378 -0.23517 -0.09910 -0.04043 -0.03739 -0.01241 -0.00569 -0.00482 0.00542 0.01240 0.01410 0.01549 0.01791 0.01994 0.02668 0.02994 0.03194 0.03703 0.03976 0.04007 0.04099 0.04572 0.05025 0.05246 0.05462 0.06084 0.06712 0.06771 0.07090 0.07503 0.08252 0.08395 0.08477 0.08918 0.09255 0.09616 0.09890 0.09989 0.10374 0.10728 0.11286 0.11629 0.11944 0.12142 0.12622 0.12945 0.12975 0.13401 0.13701 0.14445 0.14678 0.14914 0.15255 0.15469 0.15731 0.15943 0.16078 0.16452 0.16554 0.17041 0.17196 0.17420 0.17496 0.17655 0.18094 0.18204 0.18577 0.18756 0.18938 0.19331 0.19513 0.19659 0.19979 0.20311 0.20483 0.20846 0.21058 0.21268 0.21377 0.21743 0.21952 0.22107 0.22186 0.22599 0.22904 0.22992 0.23226 0.23720 0.23983 0.24386 0.24523 0.24669 0.24874 0.25084 0.25313 0.25758 0.26042 0.26313 0.26626 0.26857 0.27026 0.27215 0.27395 0.28132 0.28411 0.28611 0.29038 0.29752 0.29977 0.30268 0.30525 0.30988 0.31328 0.31648 0.31958 0.32233 0.32748 0.33116 0.33153 0.33404 0.33696 0.34062 0.34751 0.35159 0.35265 0.35792 0.36092 0.36659 0.36891 0.37544 0.37960 0.38136 0.38428 0.38575 0.39214 0.39527 0.40100 0.40304 0.40679 0.41354 0.41523 0.41955 0.43113 0.43334 0.43967 0.44488 0.45695 0.46640 0.46850 0.47505 0.48142 0.48856 0.49253 0.49914 0.50672 0.51097 0.52114 0.52548 0.53679 0.54638 0.54887 0.55230 0.56157 0.56664 0.57542 0.58509 0.58690 0.59577 0.59639 0.59880 0.61040 0.61286 0.61749 0.62215 0.62711 0.63440 0.63632 0.63948 0.64395 0.64720 0.65323 0.65879 0.66039 0.66921 0.67412 0.67613 0.67882 0.68354 0.68906 0.69116 0.69317 0.69894 0.70267 0.71061 0.71274 0.71586 0.71954 0.72198 0.72255 0.73087 0.73716 0.74236 0.74458 0.74865 0.75104 0.75541 0.76194 0.76642 0.77183 0.77633 0.78072 0.78706 0.80982 0.82524 0.83168 0.83912 0.84582 0.85341 0.86604 0.87792 0.88653 0.89112 0.90208 0.90730 0.91239 0.92269 0.93204 0.93732 0.94172 0.94667 0.94953 0.96717 0.97092 0.97707 0.99175 0.99576 1.00019 1.01216 1.02381 1.04715 1.05089 1.05161 1.06105 1.06374 1.07083 1.08045 1.08873 1.09275 1.09892 1.11468 1.12875 1.13819 1.14133 1.14331 1.14882 1.15942 1.16687 1.17560 1.17749 1.18732 1.19447 1.19999 1.21530 1.21879 1.22209 1.23609 1.24305 1.24568 1.25523 1.25782 1.26990 1.27572 1.28301 1.29512 1.29886 1.31163 1.31378 1.32880 1.34290 1.35076 1.36680 1.37431 1.37689 1.38545 1.39724 1.40129 1.41583 1.43409 1.45585 1.45802 1.46679 1.47568 1.48103 1.48660 1.49297 1.49917 1.50398 1.51927 1.53148 1.54024 1.54168 1.55601 1.55684 1.56143 1.56557 1.57357 1.57492 1.58338 1.58971 1.59865 1.61244 1.61746 1.62443 1.62636 1.62938 1.63548 1.63913 1.65190 1.65370 1.66042 1.66755 1.67359 1.68051 1.69594 1.69902 1.70412 1.71648 1.72110 1.72445 1.72721 1.73235 1.74161 1.75642 1.76636 1.76813 1.77805 1.77922 1.78626 1.79168 1.80335 1.81492 1.83248 1.83624 1.85697 1.87271 1.87619 1.88036 1.88376 1.89228 1.90541 1.91916 1.92257 1.93221 1.95419 1.95556 1.96373 1.98171 1.98436 1.98671 2.00829 2.02090 2.02913 2.03352 2.04053 2.05714 2.06050 2.08781 2.10080 2.10600 2.11351 2.12855 2.13951 2.15777 2.16099 2.17416 2.17510 2.17918 2.20237 2.20723 2.21469 2.22999 2.24578 2.25230 2.26284 2.28657 2.30741 2.32234 2.33055 2.33210 2.34753 2.37208 2.38829 2.39623 2.42976 2.43871 2.45996 2.48278 2.48837 2.49364 2.50059 2.52962 2.53525 2.54291 2.54994 2.56680 2.57456 2.58035 2.61106 2.62755 2.63765 2.65308 2.65640 2.66675 2.67366 2.68111 2.68632 2.69414 2.70022 2.70425 2.71009 2.72938 2.73134 2.73525 2.74283 2.74932 2.76169 2.77299 2.77639 2.78852 2.79720 2.80357 2.80738 2.81766 2.83569 2.83858 2.85452 2.85738 2.86668 2.87883 2.87994 2.89296 2.90287 2.91046 2.91344 2.92024 2.92240 2.93014 2.93892 2.94232 2.95044 2.96132 2.97144 2.98729 2.99843 3.01926 3.02614 3.03567 3.07502 3.08271 3.09176 3.10593 3.11928 3.14190 3.15943 3.17128 3.18688 3.20755 3.24778 3.25675 3.27268 3.29541 3.32430 3.33966 3.36247 3.36643 3.36870 3.38114 3.39962 3.40358 3.42371 3.46281 3.48623 3.48936 3.51554 3.53613 3.54541 3.55162 3.57999 3.58361 3.61476 3.67107 3.71863 3.73397 3.75604 3.77529 3.79808 3.80336 3.82738 3.83369 3.84381 3.86479 3.87352 3.89955 3.94160 3.94782 3.97287 3.98227 4.00415 4.03399 4.07428 4.11959 4.12583 4.14562 4.15247 4.16417 4.19550 4.21617 4.22099 4.26548 4.29782 4.46450 4.85231 4.86480 4.88378 4.99454 5.03036 5.06709 5.07835 5.08696 5.09281 5.10833 5.23013 5.27534 5.30725 5.39031 5.75699 5.76434 5.80680 5.82179 6.35471 6.49117 6.78339 23.55659 23.57008 23.66484 23.81730 23.82060 23.85108 23.86673 23.88990 23.90709 23.91161 23.91424 23.92737 23.93394 23.93899 24.01856 24.08103 24.16005 24.19842 25.13979 35.56525 35.59215 49.93559 50.01142 50.01773 50.07542 66.81199 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 O O O O N N C C C C C C 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 -0.131956 -0.232195 -0.234605 -0.131947 -0.320282 0.557635 0.279221 0.696460 0.573462 -0.622274 -0.648281 -0.311424 -0.302012 -0.257612 -0.122363 -0.783580 -0.054964 -0.068675 -0.011495 -0.121710 0.243062 0.103399 -0.181968 -1.194392 1.507056 -0.819213 0.183085 0.183356 0.183000 0.179285 0.157246 0.154763 0.159588 0.154383 0.128564 0.144669 0.182385 0.194111 0.229979 0.196770 0.159469 -0.00000 4.2299 0.9856 0.8948 4.4345 -140.1769 -153.3100 -151.1421 15.0695 0.8928 3.4729 8.0327 -5.1003 -2.9324 15.0695 0.8928 3.4729 246.4527 -2.9599 -5.8321 -12.9482 -59.7264 -14.2331 -1.0136 5.4730 -15.5644 13.3425 -11172.3393 -2385.7819 -776.0108 449.9697 200.7520 80.7504 -1.7600 -14.6321 16.4784 -2232.3955 -2004.6191 -503.2731 -53.9319 -22.3487 5.7574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Electronic spectrum flumioxazin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6282503 RMSD=3.195e-09 PG=C01 [X(C19H15F1N2O4)] 0 0.5857596624 -2.2698831163 -1.8310021169 0 2.0917518412 -2.2471455259 0.9128459362 0 1.4301637773 1.8766834984 -0.9951731783 0 -3.9898709188 -1.4852072805 -0.9755282364 0 -5.6108952013 0.6965901285 1.3071564208 0 1.3641880644 -0.2701129678 -0.0851942484 0 -3.391237838 0.6071161058 0.74153502 0 3.6282698707 -0.4269127751 0.4014632211 0 3.4328899077 0.7797405632 -0.1463400674 0 4.9404426981 -0.9479174084 0.8835442822 0 4.4992749972 1.7954773307 -0.3867575071 0 5.9544966683 0.2084625675 0.9820370889 0 5.8851435549 1.1362417635 -0.2445229691 0 2.3209745196 -1.1504752717 0.4681451412 0 1.9846482927 0.9335920706 -0.4859548269 0 -0.001564564 -0.5835241284 -0.2832671198 0 -0.99952782 0.1319041958 0.3769589553 0 -2.3452542608 -0.1496593834 0.1556813362 0 -0.3711730643 -1.595459436 -1.1629630285 0 -2.6815003276 -1.1976286433 -0.7178205413 0 -1.6982729582 -1.9243141909 -1.3755898795 0 -4.6800724283 0.1230782121 0.7726291303 0 -4.8661060059 -1.2418643019 0.1259259104 0 -3.1133695158 1.8945776267 1.3983981347 0 -2.4960237144 2.8695243915 0.5044442185 0 -1.9503954023 3.6495211806 -0.2267767185 0 4.8123594607 -1.4534335065 1.8453957498 0 5.2954106901 -1.7185066084 0.1875138483 0 4.3697103696 2.2476018005 -1.3746236754 0 4.3831110704 2.6151226041 0.3337858753 0 5.7418206994 0.7929173892 1.8848775632 0 6.9647914339 -0.1926238024 1.0960229325 0 6.0950659824 0.5512307725 -1.1474880299 0 6.6576633203 1.9067445286 -0.1801611182 0 -0.696326138 0.9373878165 1.0291241374 0 -1.971266066 -2.72206698 -2.0527492138 0 -4.7262605333 -2.0134540334 0.895771532 0 -5.8820204167 -1.2997788464 -0.2564644599 0 -4.0730622069 2.2593041262 1.7661295148 0 -2.4743022466 1.7258129653 2.2726350357 0 -1.4569981028 4.3270325119 -0.8806109969 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5858,-2.2699,-1.831;2.0918,-2.2471,.9128;1.4302,1.8767,-.9952;-3.9899,-1.4852,-.9755;-5.6109,.6966,1.3072;1.3642,-.2701,-.0852;-3.3912,.6071,.7415;3.6283,-.4269,.4015;3.4329,.7797,-.1463;4.9404,-.9479,.8835;4.4993,1.7955,-.3868;5.9545,.2085,.982;5.8851,1.1362,-.2445;2.321,-1.1505,.4681;1.9846,.9336,-.486;-.0016,-.5835,-.2833;-.9995,.1319,.377;-2.3453,-.1497,.1557;-.3712,-1.5955,-1.163;-2.6815,-1.1976,-.7178;-1.6983,-1.9243,-1.3756;-4.6801,.1231,.7726;-4.8661,-1.2419,.1259;-3.1134,1.8946,1.3984;-2.496,2.8695,.5044;-1.9504,3.6495,-.2268;4.8124,-1.4534,1.8454;5.2954,-1.7185,.1875;4.3697,2.2476,-1.3746;4.3831,2.6151,.3338;5.7418,.7929,1.8849;6.9648,-.1926,1.096;6.0951,.5512,-1.1475;6.6577,1.9067,-.1802;-.6963,.9374,1.0291;-1.9713,-2.7221,-2.0527;-4.7263,-2.0135,.8958;-5.882,-1.2998,-.2565;-4.0731,2.2593,1.7661;-2.4743,1.7258,2.2726;-1.457,4.327,-.8806; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumioxazin CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1149 A 1149 1673 1305 92 92 2277.0624881546 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 -0.0439068775 0.000000 3.130053 0.000000 4.313426 4.591754 0.000000 4.720588 6.413473 6.378046 0.000000 7.552916 8.255412 7.501323 3.549452 0.000000 2.766383 2.331114 2.332627 5.561933 7.178088 0.000000 5.541803 6.183796 5.279571 2.772090 2.292338 4.905822 0.000000 4.199680 2.436318 3.476898 7.813588 9.351188 2.321096 7.103404 0.000000 4.499382 3.475999 2.436127 7.804801 9.160219 2.320659 6.883810 1.339505 0.000000 5.299021 3.131117 4.881599 9.137578 10.687122 3.766626 8.476744 1.491860 2.513599 0.000000 5.824826 4.881387 3.129889 9.120041 10.309822 3.766480 8.058873 2.513754 1.492213 3.055243 0.000000 6.548185 4.577728 5.211709 10.275749 11.580253 4.736977 9.357324 2.480343 2.821009 1.541175 2.551448 0.000000 6.496312 5.213121 4.578054 10.243157 11.608614 4.737326 9.343636 2.820324 2.479976 2.551218 1.541251 1.539491 0.000000 3.090327 1.205399 3.478295 6.482516 8.187194 1.413033 5.982745 1.495664 2.310775 2.659925 3.762245 3.913219 4.294214 0.000000 3.745437 3.476378 1.206722 6.464144 7.807925 1.412263 5.523900 2.310839 1.495464 3.761958 2.660082 4.294241 3.913211 2.316627 0.000000 2.363100 2.929214 2.934157 4.147149 5.969316 1.415182 3.736004 3.697172 3.697664 5.090940 5.091946 6.140269 6.132897 2.506041 2.507542 0.000000 3.627232 3.937393 3.290958 3.658746 4.738021 2.441794 2.465567 4.661479 4.509973 6.058539 5.795478 6.980719 6.985244 3.560695 3.208213 1.394155 0.000000 4.127118 4.965860 4.436701 2.401684 3.564610 3.719206 1.417750 5.985004 5.860201 7.365350 7.136202 8.348472 8.339853 4.782568 4.509234 2.423591 1.392559 0.000000 1.347903 3.286286 3.915194 3.625226 6.229741 2.435078 4.195145 4.450671 4.598477 5.728941 5.985166 6.918761 6.888194 3.179022 3.521979 1.390859 2.397910 2.779597 0.000000 3.614400 5.152135 5.141410 1.364166 4.033603 4.198583 2.427045 6.454456 6.451538 7.792351 7.786644 8.913308 8.891476 5.141351 5.135057 2.783526 2.407329 1.405100 2.386217 0.000000 2.354490 4.439082 4.937552 2.367337 5.419860 3.712165 3.708974 5.811384 5.928895 7.080225 7.295494 8.286859 8.255575 4.489158 4.745839 2.422748 2.790646 2.431620 1.383673 1.388333 0.000000 6.343039 7.176017 6.598124 2.473664 1.216991 6.117479 1.377082 8.334795 8.191207 9.680581 9.402208 10.636973 10.662312 7.122451 6.830774 4.847952 3.701762 2.430306 5.026580 2.821347 4.206874 0.000000 5.882961 7.074010 7.115140 1.428357 2.389063 6.309155 2.443960 8.537827 8.546014 9.840162 9.858938 10.950882 11.017349 7.195804 7.213865 4.925913 4.111044 2.747452 4.689423 2.342299 3.571478 1.521809 0.000000 6.438580 6.669552 5.135484 4.222171 2.771486 5.189938 1.471814 7.199507 6.817814 8.556211 7.819780 9.232689 9.178644 6.298398 5.519426 4.318833 2.935759 2.512618 5.124507 3.771821 4.927620 2.446294 3.811632 0.000000 6.431579 6.884387 4.318511 4.835865 3.881806 5.010612 2.444609 6.955866 6.320026 8.367653 7.133164 8.872465 8.591227 6.274168 4.980476 4.332016 3.122550 3.042998 5.218364 4.250890 5.210741 3.519227 4.760681 1.459723 0.000000 6.636638 7.239363 3.893786 5.575439 4.946919 5.135177 3.502839 6.937831 6.100973 8.357805 6.712773 8.705713 8.228764 6.462777 4.788320 4.660451 3.693545 3.838745 5.556996 4.926510 5.696576 4.570093 5.705385 2.659611 1.200329 0.000000 5.660975 2.983510 5.531524 9.243261 10.656291 4.125204 8.530145 2.130905 3.294998 1.094125 3.954232 2.193573 3.496433 2.862796 4.373675 5.334961 6.200616 7.469029 5.994948 7.924232 7.279067 9.682070 9.832295 8.615461 8.596428 8.721749 0.000000 5.153565 3.327010 5.409646 9.360745 11.226478 4.198419 9.009624 2.119752 3.133956 1.097392 3.648521 2.186063 2.946868 3.041165 4.295153 5.437625 6.564005 7.800132 5.826586 8.045002 7.169188 10.160908 10.172876 9.231912 9.047482 9.027129 1.747047 0.000000 5.910519 5.533929 2.987055 9.163828 10.450362 4.127309 8.209850 3.295034 2.130946 3.954289 1.094113 3.496210 2.192895 4.374934 2.864415 5.321126 6.030998 7.292424 6.106545 7.875314 7.363783 9.540590 9.986407 7.988164 7.145347 6.574699 4.925660 4.362019 0.000000 6.555110 5.406227 3.321343 9.414554 10.222934 4.196907 8.039829 3.135019 2.121808 3.648028 1.097495 2.946438 2.185779 4.295368 3.041734 5.462369 5.927988 7.276444 6.524759 8.096399 7.778926 9.409791 10.023351 7.605906 6.885952 6.441856 4.361464 4.431030 1.747545 0.000000 7.055032 4.848694 5.297134 10.396037 11.367814 4.916796 9.206221 2.855801 3.075253 2.162263 2.776576 1.096330 2.161657 4.181638 4.444882 6.291416 6.939491 8.323422 7.236185 9.038177 8.565570 10.502459 10.943599 8.936706 8.606972 8.472866 2.431368 3.063915 3.824022 2.751801 0.000000 7.319462 5.291609 6.267953 11.223490 12.608853 5.724337 10.392910 3.416091 3.868241 2.171083 3.497135 1.092959 2.174531 4.782964 5.345357 7.112339 8.003296 9.357512 7.803034 9.866661 9.173675 11.653631 11.916884 10.296464 9.961613 9.797573 2.604643 2.437322 4.335117 3.889668 1.757624 0.000000 6.227225 5.301171 4.851942 10.289927 11.961435 4.917751 9.672719 3.072637 2.853366 2.775913 2.161807 2.161510 1.096199 4.444079 4.180832 6.261266 7.268634 8.569043 6.813279 8.959422 8.180250 10.953254 11.179627 9.647870 9.050425 8.670442 3.823790 2.751979 2.430250 3.063431 3.062423 2.518548 0.000000 7.552318 6.268733 5.290737 11.203032 12.417492 5.724387 10.174427 3.868006 3.416203 3.497057 2.171106 2.174698 1.092979 5.345443 4.783054 7.110372 7.879912 9.240893 7.914283 9.856277 9.269721 11.516663 11.950091 9.897731 9.229605 8.782831 4.335761 3.890162 2.603393 2.437115 2.518683 2.475948 1.757741 0.000000 4.484490 4.234165 3.082534 4.553574 4.928314 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0.000000 6.971040 7.683094 3.788540 6.340866 5.934754 5.452112 4.495600 7.078394 6.085511 8.477298 6.490751 8.681148 8.030741 6.789353 4.849342 5.156421 4.403392 4.680136 6.027823 5.661077 6.275552 5.549292 6.606644 3.722135 2.263246 1.062997 8.952639 9.126032 6.206336 6.205826 8.482976 9.760170 8.447578 8.496832 3.964266 7.164369 7.351556 7.185498 4.257291 4.212388 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5294,-2.6404,-1.3153;1.9957,-2.0637,1.3893;1.4115,1.5818,-1.3407;-4.0483,-1.6556,-.7167;-5.6759,.9654,1.0383;1.3065,-.3296,-.0079;-3.4495,.7414,.5404;3.5613,-.4022,.5383;3.3883,.6667,-.2503;4.86,-.8237,1.1395;4.4702,1.6013,-.6777;5.8863,.3191,1.0136;5.8459,.9736,-.3792;2.2445,-1.0848,.7314;1.9471,.7596,-.6384;-.0599,-.6652,-.1596;-1.0586,.18,.3218;-2.4043,-.1294,.1412;-.4289,-1.834,-.8171;-2.7405,-1.3324,-.5023;-1.7566,-2.1881,-.9792;-4.7444,.2855,.6495;-4.9374,-1.182,.2959;-3.1657,2.1344,.9215;-2.5238,2.8978,-.1443;-1.9583,3.5048,-1.0118;4.7119,-1.1181,2.1828;5.2157,-1.7247,.6238;4.3604,1.8404,-1.7397;4.3535,2.5533,-.1442;5.6676,1.0795,1.7725;6.89,-.0586,1.2249;6.0618,.2126,-1.1381;6.6266,1.7339,-.4627;-.7552,1.1003,.7983;-2.0294,-3.1062,-1.4813;-4.818,-1.7788,1.2108;-5.9483,-1.3088,-.0831;-4.1261,2.5757,1.1898;-2.5414,2.1445,1.8222;-1.4474,4.0281,-1.7833; 0.4401893 0.1142878 0.0997783 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= 1149 RedAO= T EigKep= 1.07D-06 NBF= 1149 NBsUse= 1143 1.00D-06 EigRej= 9.33D-07 NBFU= 1143 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= 1270 1270 1270 1270 1270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.63214151199 -1243.71331799717 -0.081176485179 -1243.71320930146 0.000108695706 -1243.71365195083 -0.000442649365 -1243.71378161443 -0.000129663598 -1243.71378841219 -0.000006797763 -1243.71378960930 -0.000001197114 -1243.71378971119 -0.000000101883 -1243.71378974206 -0.000000030875 -1243.71378974283 -0.000000000772 -1243.71378974320 -0.000000000367 -1243.71378974326 -0.000000000062 -1243.71378974 12 1.238374103267e+03 -7.459393214944e+03 2.700286740657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192642 LenY= 11319488312 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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3.33763 3.34753 3.36312 3.36865 3.37813 3.38473 3.38592 3.39509 3.40473 3.41170 3.41717 3.43156 3.43951 3.44104 3.46087 3.46840 3.47675 3.48553 3.49279 3.49495 3.50570 3.51570 3.52705 3.52727 3.53888 3.55154 3.56316 3.57699 3.57832 3.58779 3.59327 3.61641 3.62876 3.63639 3.63979 3.66294 3.67891 3.68746 3.69423 3.70070 3.70539 3.71992 3.72928 3.73166 3.73647 3.74291 3.75138 3.75305 3.78273 3.78877 3.79898 3.81244 3.82571 3.83286 3.83546 3.84950 3.87422 3.87743 3.88278 3.88635 3.89360 3.89962 3.91353 3.91958 3.92530 3.93146 3.94333 3.94863 3.96113 3.98681 4.00133 4.00782 4.01915 4.03144 4.03780 4.04852 4.05924 4.07035 4.07289 4.08667 4.08750 4.09789 4.10457 4.12376 4.13091 4.13787 4.14685 4.15369 4.17278 4.18945 4.20136 4.20518 4.20993 4.22386 4.23026 4.23389 4.25304 4.26176 4.27207 4.29129 4.30083 4.30721 4.31913 4.33445 4.33712 4.34231 4.35597 4.36068 4.37368 4.38692 4.39524 4.39930 4.40202 4.41949 4.42652 4.43606 4.43945 4.44527 4.46539 4.46846 4.48113 4.48300 4.49526 4.51124 4.51528 4.52603 4.53609 4.54348 4.56177 4.57504 4.58130 4.59544 4.59839 4.60028 4.60352 4.63303 4.63404 4.64997 4.65964 4.66465 4.66934 4.67620 4.69334 4.69989 4.70774 4.71457 4.71875 4.72947 4.74184 4.75055 4.75664 4.76858 4.78180 4.78569 4.79847 4.81670 4.82104 4.82914 4.83490 4.86388 4.88880 4.90595 4.92177 4.92927 4.94199 4.95404 4.97825 5.00062 5.02252 5.03610 5.07070 5.08495 5.10489 5.11535 5.11938 5.13260 5.14711 5.15294 5.15801 5.20516 5.22164 5.24471 5.28180 5.28926 5.34064 5.35016 5.35479 5.37787 5.40592 5.41238 5.42335 5.46093 5.48724 5.50701 5.52803 5.54029 5.54658 5.55617 5.57262 5.57815 5.59078 5.60130 5.62124 5.64723 5.66465 5.67190 5.68395 5.70195 5.70961 5.71901 5.72863 5.74735 5.77429 5.78130 5.78500 5.80668 5.81371 5.81931 5.85876 5.87075 5.87370 5.90238 5.90806 5.94176 5.94747 5.98711 6.00581 6.03087 6.05329 6.09065 6.20367 6.21083 6.25469 6.31467 6.34539 6.36572 6.40577 6.43413 6.48114 6.52493 6.60190 6.64066 6.66890 6.73026 6.74738 6.76345 6.76982 6.78617 6.80765 6.81227 6.86446 6.92249 6.94275 6.98715 7.00109 7.02074 7.03843 7.12268 7.13693 7.14767 7.15285 7.16640 7.16967 7.17904 7.19026 7.20496 7.21628 7.22820 7.27108 7.28573 7.30366 7.30590 7.31940 7.32994 7.34461 7.35557 7.37012 7.37617 7.38450 7.38566 7.39589 7.39882 7.40983 7.43357 7.43444 7.44547 7.44774 7.48806 7.51947 7.52274 7.53438 7.54585 7.55120 7.56964 7.58555 7.58993 7.59437 7.60982 7.61560 7.63672 7.64501 7.65023 7.68538 7.69209 7.69767 7.71613 7.73582 7.75924 7.76364 7.79839 7.80096 7.83194 7.83972 7.85875 7.89523 7.92151 7.94593 7.96537 7.97895 7.98711 8.02040 8.03785 8.07132 8.07700 8.09788 8.13388 8.14226 8.16068 8.18140 8.20129 8.23538 8.29093 8.32515 8.33321 8.33868 8.35817 8.39565 8.42863 8.44658 8.46052 8.49892 8.52629 8.53310 8.54831 8.55666 8.59166 8.69494 8.70876 8.84595 8.94931 9.09650 9.38214 10.54873 10.55173 10.60106 10.66493 10.88172 10.90223 11.32920 11.38572 11.41549 11.51439 14.39254 14.39717 14.41419 14.43773 14.44873 14.45686 14.47423 14.48524 14.58322 14.68086 14.68654 14.69206 14.83748 14.85207 14.87150 14.97736 15.07357 15.07786 15.08986 15.12306 19.36105 19.39181 19.40266 19.51071 19.76853 24.01160 24.17846 24.20638 24.35994 24.44053 24.45009 24.52945 24.61889 24.68137 24.97194 25.02455 25.11153 25.14236 25.21071 25.37534 25.44113 25.74855 25.80228 27.05121 36.11663 36.14813 50.25051 50.45953 50.47511 50.47855 67.05591 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 O O O O N N C C C C C C 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 -0.545736 -0.767301 -0.751245 -0.774485 -0.781902 -0.613725 -0.784019 0.001887 0.008771 0.077725 0.059447 -0.332210 -0.337680 0.618494 0.622106 0.051794 0.091853 -0.028076 0.611076 0.265405 0.320407 0.833842 0.026093 -0.390522 0.255620 -0.277313 0.151311 0.169637 0.151064 0.167207 0.167725 0.132569 0.169289 0.132426 0.154835 0.158253 0.174374 0.171024 0.211853 0.187963 0.240163 -0.00000 4.1880 0.8854 0.7993 4.3546 -139.7851 -152.8317 -150.5847 14.9305 1.1003 3.6248 7.9487 -5.0978 -2.8509 14.9305 1.1003 3.6248 242.1547 -4.7897 -6.1248 -13.1473 -59.5070 -15.6457 -1.4297 4.8884 -15.6390 13.2529 -11150.2434 -2381.6869 -773.7409 444.7528 202.9568 79.5703 -0.1503 -14.3463 17.2813 -2227.1030 -1998.6603 -502.5001 -49.4906 -22.1981 6.2670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Single Point flumioxazin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.7137897 RMSD=5.893e-09 Dipole=1.6495685,0.2956128,0.3558768 Quadrupole=5.7383592,-4.5502101,-1.1881491,10.8474805,2.9705435,2.0069934 PG=C01 [X(C19H15F1N2O4)] 0 0.5857596624 -2.2698831163 -1.8310021169 0 2.0917518412 -2.2471455259 0.9128459362 0 1.4301637773 1.8766834984 -0.9951731783 0 -3.9898709188 -1.4852072805 -0.9755282364 0 -5.6108952013 0.6965901285 1.3071564208 0 1.3641880644 -0.2701129678 -0.0851942484 0 -3.391237838 0.6071161058 0.74153502 0 3.6282698707 -0.4269127751 0.4014632211 0 3.4328899077 0.7797405632 -0.1463400674 0 4.9404426981 -0.9479174084 0.8835442822 0 4.4992749972 1.7954773307 -0.3867575071 0 5.9544966683 0.2084625675 0.9820370889 0 5.8851435549 1.1362417635 -0.2445229691 0 2.3209745196 -1.1504752717 0.4681451412 0 1.9846482927 0.9335920706 -0.4859548269 0 -0.001564564 -0.5835241284 -0.2832671198 0 -0.99952782 0.1319041958 0.3769589553 0 -2.3452542608 -0.1496593834 0.1556813362 0 -0.3711730643 -1.595459436 -1.1629630285 0 -2.6815003276 -1.1976286433 -0.7178205413 0 -1.6982729582 -1.9243141909 -1.3755898795 0 -4.6800724283 0.1230782121 0.7726291303 0 -4.8661060059 -1.2418643019 0.1259259104 0 -3.1133695158 1.8945776267 1.3983981347 0 -2.4960237144 2.8695243915 0.5044442185 0 -1.9503954023 3.6495211806 -0.2267767185 0 4.8123594607 -1.4534335065 1.8453957498 0 5.2954106901 -1.7185066084 0.1875138483 0 4.3697103696 2.2476018005 -1.3746236754 0 4.3831110704 2.6151226041 0.3337858753 0 5.7418206994 0.7929173892 1.8848775632 0 6.9647914339 -0.1926238024 1.0960229325 0 6.0950659824 0.5512307725 -1.1474880299 0 6.6576633203 1.9067445286 -0.1801611182 0 -0.696326138 0.9373878165 1.0291241374 0 -1.971266066 -2.72206698 -2.0527492138 0 -4.7262605333 -2.0134540334 0.895771532 0 -5.8820204167 -1.2997788464 -0.2564644599 0 -4.0730622069 2.2593041262 1.7661295148 0 -2.4743022466 1.7258129653 2.2726350357 0 -1.4569981028 4.3270325119 -0.8806109969