Gaussian 16 GINC-GANDULLAS APULGAR Optimization tetflupyrolimet CONF1 gas EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 98 98 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H16F4N2O2)] C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 364.20911279999973 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8608,1.5594,.2313;-5.8444,.2331,1.6163;-4.0167,1.2217,2.1772;4.0969,1.9245,1.3935;.8811,2.1957,-.5449;2.0315,-1.8596,-.9308;-.4047,1.2219,-2.1683;2.6873,.0519,.1273;-.6226,-.9798,-1.3404;.3685,-.183,-.4843;-.8372,-.0908,-2.5812;.3316,1.2336,-1.0404;-1.8975,-1.2707,-.5923;1.7895,-.7635,-.4779;-.5624,2.3645,-3.0261;-2.7013,-.2436,-.1101;-2.2758,-2.5842,-.3389;-3.8498,-.5231,.618;-3.426,-2.8659,.3805;-4.2169,-1.8381,.8669;4.0328,-.2011,.3983;-4.6505,.6212,1.1624;4.7462,.7943,1.0672;4.7184,-1.3695,.0691;6.0728,.6635,1.4036;6.057,-1.5118,.4062;6.7392,-.5066,1.0698;-.1715,-1.9253,-1.6392;.0484,-.1412,.5623;-.2433,-.4436,-3.4313;-1.8827,-.0721,-2.8974;-.0231,2.2271,-3.9663;-.1712,3.2468,-2.5266;-1.6163,2.5278,-3.2561;-1.6583,-3.3956,-.7043;2.3532,.9796,.3631;-3.7067,-3.8935,.5682;-5.109,-2.0686,1.4317;4.2079,-2.1644,-.4479;6.5706,1.4711,1.9231;6.5666,-2.4279,.1406;7.7818,-.6256,1.3295;-2.427,.7878,-.3013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082847/Gau-18583.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082847/" chk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/gas #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 tetflupyrolimet CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 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 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3384 1.335 1.3387 1.3437 1.2137 1.2104 1.4425 1.347 1.4374 1.3554 1.3956 1.0138 1.533 1.5414 1.5065 1.0894 1.5223 1.535 1.0953 1.0954 1.0925 1.3905 1.3902 1.0926 1.0867 1.0909 1.3883 1.0842 1.3856 1.0831 1.3877 1.499 1.3851 1.0816 1.0807 1.3954 1.3941 1.3748 1.3877 1.077 1.3873 1.0816 1.3842 1.0815 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 114.2946 121.3081 123.561 128.0422 115.852 116.001 103.8703 111.7263 109.6638 113.1611 109.7182 108.6102 105.3064 113.8465 111.3745 112.082 107.8466 106.3206 104.6391 110.6555 110.7458 111.3147 112.0892 107.442 126.5932 125.2799 108.126 121.2502 120.2115 118.5165 125.41 121.7336 112.7999 111.0639 109.3649 110.5351 108.6581 108.3156 108.8505 120.7538 119.6872 119.5586 120.8369 119.4181 119.7439 120.2459 118.5956 121.1276 120.3632 119.9081 119.728 119.2805 120.9459 119.7736 117.175 125.4624 117.359 107.4505 106.6971 111.4951 107.224 112.2832 111.3964 117.9907 119.1351 122.8741 120.1959 119.9275 119.8766 118.9983 119.3758 121.6257 121.1576 118.7976 120.0448 119.4149 119.8807 120.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 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 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 15.662 -104.3356 136.6299 -174.4528 65.5495 -53.485 174.7553 -4.9202 5.1289 -174.5466 -59.9251 -179.8426 60.3313 109.0 -10.9175 -130.7435 -2.5081 174.7855 173.5872 -9.1192 -178.4367 0.8536 5.4729 -175.2367 16.5886 -106.5806 133.225 -105.7218 131.1089 10.9146 133.8008 10.6315 -109.5628 -19.1641 100.3917 -139.2381 102.1916 -138.2526 -17.8823 -136.3384 -16.7826 103.5877 60.1045 -118.1688 -56.7128 125.0139 -178.8044 2.9223 172.2623 -8.0569 -63.4485 116.2323 53.2441 -127.075 -11.2337 171.3598 -130.6263 51.9671 111.7665 -65.6401 -177.7502 2.0249 0.5516 -179.6733 178.1705 -1.4384 -0.1495 -179.7584 -0.4629 177.5387 179.7618 -2.2367 -0.3458 179.9459 179.2618 -0.4465 -0.038 -179.9513 -177.9882 2.0985 47.5463 168.1894 -71.5284 -134.4705 -13.8274 106.4548 0.4382 -179.6474 -179.853 0.0614 -0.4912 179.3856 -179.8403 0.0364 -179.2277 0.744 0.0614 -179.9668 179.7597 -0.0703 -0.1157 -179.9457 -0.0797 179.9551 179.9485 -0.0167 0.0958 -179.8595 179.9218 -0.0335 -0.0006 179.9543 179.9642 -0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 717 A 690 A 1100 717 2463.7131355465 43 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= 690 RedAO= T EigKep= 1.41D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 9.13D-07 NBFU= 686 Berny optimization. local minimum Step number 20 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00118 0.00220 0.00432 0.00530 0.00830 0.01266 0.01588 0.01648 0.01697 0.01992 0.02034 0.02113 0.02168 0.02205 0.02216 0.02239 0.02257 0.02260 0.02267 0.02269 0.02276 0.02280 0.02280 0.02285 0.02292 0.02317 0.02352 0.02612 0.03433 0.04083 0.04269 0.04872 0.05135 0.05181 0.05654 0.06228 0.06733 0.07609 0.07835 0.08583 0.09094 0.10647 0.10753 0.12412 0.15240 0.15824 0.15933 0.15986 0.15999 0.16000 0.16000 0.16004 0.16009 0.16019 0.16024 0.16112 0.16295 0.19302 0.21963 0.22000 0.22099 0.23021 0.23205 0.23453 0.23620 0.23808 0.24220 0.24503 0.24804 0.24991 0.25007 0.25033 0.25216 0.25502 0.26264 0.27447 0.28098 0.28935 0.30292 0.32112 0.32713 0.34064 0.34230 0.34361 0.34512 0.34651 0.34745 0.35025 0.35248 0.35632 0.35687 0.35796 0.35808 0.35834 0.35897 0.35979 0.36310 0.36992 0.39027 0.39822 0.43090 0.43386 0.43587 0.44196 0.45083 0.46420 0.46894 0.47481 0.47755 0.47826 0.47963 0.49052 0.50250 0.50749 0.53138 0.53921 0.55401 0.56488 0.57596 0.59476 0.97723 1.00021 -2.05488331e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55935 2.55559 2.56574 2.57053 2.31162 2.30453 2.75491 2.56233 2.73978 2.58013 2.65663 1.92439 2.92115 2.93147 2.86321 2.05780 2.89237 2.92221 2.06622 2.07227 2.06560 2.64228 2.64122 2.07013 2.05854 2.06637 2.63185 2.04796 2.63444 2.04996 2.63574 2.84285 2.62897 2.04784 2.04555 2.64697 2.64830 2.60749 2.63458 2.03804 2.63589 2.04606 2.63130 2.04769 2.04684 1.99014 2.12849 2.14819 2.23056 2.02260 2.02601 1.80813 1.95202 1.89942 1.97976 1.91960 1.90226 1.83826 1.97872 1.95350 1.95774 1.87847 1.85656 1.82415 1.92440 1.92716 1.94468 1.95817 1.88545 2.21033 2.18447 1.88830 2.11525 2.09845 2.06920 2.18535 2.12025 1.97687 1.93213 1.89155 1.92405 1.90533 1.89895 1.91171 2.10171 2.09869 2.08277 2.11066 2.08199 2.09054 2.10750 2.08273 2.09206 2.09916 2.09264 2.09137 2.07812 2.09639 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-0.00006 -0.00007 -0.00003 -0.00003 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.55934 2.55563 2.56575 2.57052 2.31161 2.30453 2.75491 2.56232 2.73979 2.58012 2.65663 1.92438 2.92115 2.93149 2.86321 2.05780 2.89237 2.92220 2.06622 2.07227 2.06559 2.64227 2.64122 2.07012 2.05854 2.06637 2.63186 2.04796 2.63442 2.04996 2.63573 2.84282 2.62898 2.04784 2.04554 2.64698 2.64829 2.60748 2.63458 2.03803 2.63589 2.04606 2.63128 2.04769 2.04684 1.99016 2.12850 2.14819 2.23056 2.02261 2.02601 1.80813 1.95206 1.89941 1.97973 1.91960 1.90226 1.83826 1.97872 1.95348 1.95775 1.87846 1.85656 1.82415 1.92439 1.92716 1.94469 1.95815 1.88547 2.21033 2.18446 1.88829 2.11523 2.09847 2.06920 2.18533 2.12025 1.97688 1.93210 1.89154 1.92406 1.90535 1.89895 1.91171 2.10170 2.09869 2.08277 2.11066 2.08197 2.09055 2.10750 2.08272 2.09206 2.09916 2.09265 2.09136 2.07812 2.09638 2.10864 2.04589 2.18828 2.04899 1.87032 1.85866 1.95812 1.86075 1.96001 1.94958 2.05474 2.07962 2.14882 2.09538 2.07749 2.11032 2.07272 2.07597 2.13450 2.11467 2.07469 2.09382 2.08579 2.09151 2.10589 0.29372 -1.79806 2.40289 -3.03556 1.15585 -0.92639 3.03472 -0.09234 0.08321 -3.04384 -1.03553 -3.12464 1.06645 1.90124 -0.18787 -2.27996 -0.00777 3.09320 3.03327 -0.14894 3.11319 -0.03609 0.07232 -3.07696 0.31072 -1.83609 2.34693 -1.82779 2.30858 0.20841 2.35276 0.20595 -1.89423 -0.35855 1.71954 -2.44699 1.76150 -2.44359 -0.32694 -2.38638 -0.30829 1.80836 1.24272 -1.87286 -0.79460 2.37300 -2.93949 0.22811 3.00541 -0.15044 -1.11760 2.00973 0.91870 -2.23715 -0.25653 2.92398 -2.33598 0.84453 1.89779 -1.20489 -3.12339 0.02439 -0.00738 3.14040 3.12040 -0.02235 0.00413 -3.13862 0.00759 3.10349 -3.14013 -0.04423 -0.00099 3.13544 -3.14142 -0.00499 -0.00431 -3.13585 -3.09997 0.05168 0.55800 2.66599 -1.52761 -2.62888 -0.52088 1.56871 0.00101 3.13248 -3.13541 -0.00395 -0.00316 3.13620 -3.13769 0.00167 -3.13461 0.00889 -0.00072 -3.14040 3.13835 -0.00245 -0.00099 3.14140 -0.00087 -3.14127 3.13878 -0.00162 -0.00066 3.14150 3.14011 -0.00092 0.00158 -3.14058 -3.14122 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001241 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.977357e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3543 1.3524 1.3577 1.3603 1.2233 1.2195 1.4578 1.3559 1.4498 1.3653 1.4058 1.0183 1.5458 1.5513 1.5151 1.0889 1.5306 1.5464 1.0934 1.0966 1.0931 1.3982 1.3977 1.0955 1.0893 1.0935 1.3927 1.0837 1.3941 1.0848 1.3948 1.5044 1.3912 1.0837 1.0825 1.4007 1.4014 1.3798 1.3942 1.0785 1.3949 1.0827 1.3924 1.0836 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 114.0267 121.9537 123.082 127.802 115.8865 116.0818 103.5981 111.8427 108.8288 113.4316 109.9851 108.9914 105.3243 113.3722 111.9272 112.1702 107.6283 106.373 104.516 110.2598 110.4182 111.422 112.1948 108.0284 126.6424 125.1607 108.1913 121.1946 120.2326 118.5565 125.2111 121.4812 113.2661 110.7028 108.3776 110.2398 109.1674 108.8018 109.533 120.419 120.2459 119.3342 120.9319 119.289 119.7791 120.7508 119.3315 119.8659 120.2731 119.8997 119.8265 119.0674 120.1141 120.816 117.2211 125.3794 117.3981 107.162 106.4935 112.1906 106.6143 112.3002 111.702 117.7278 119.1533 123.1187 120.0565 119.0314 120.912 118.7583 118.9435 122.2982 121.1617 118.8709 119.9673 119.5065 119.8352 120.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 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 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 16.8363 -103.0135 137.6839 -173.9285 66.2216 -53.0809 173.8736 -5.2983 4.7761 -174.3958 -59.3564 -179.0533 61.0789 108.8959 -10.801 -130.6687 -0.4418 177.2317 173.7911 -8.5354 178.3794 -2.0604 4.1562 -176.2837 17.8027 -105.1993 134.4694 -104.7261 132.2719 11.9406 134.803 11.8011 -108.5303 -20.5473 98.5192 -140.2068 100.9211 -140.0124 -18.7385 -136.7338 -17.6674 103.6066 71.2196 -107.2884 -45.5099 135.9821 -168.4044 13.0875 172.198 -8.6148 -64.0344 115.1528 52.6372 -128.1756 -14.6966 167.5323 -133.8395 48.3894 108.7372 -69.0339 -178.9551 1.3994 -0.4227 179.9318 178.7832 -1.2839 0.2362 -179.8308 0.435 177.8158 -179.9162 -2.5354 -0.0564 179.6469 -179.9891 -0.2857 -0.2471 -179.6715 -177.614 2.9617 31.9739 152.7533 -87.5212 -150.6218 -29.8424 89.8831 0.0583 179.4785 -179.6452 -0.2251 -0.1812 179.6919 -179.7773 0.0958 -179.6004 0.5081 -0.041 -179.9324 179.8145 -0.1398 -0.0569 179.9889 -0.05 -179.9815 179.8394 -0.0921 -0.0375 179.9947 179.9151 -0.0527 0.0905 -179.942 -179.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459271161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 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7.464213 3.745061 6.949654 5.946483 7.617853 6.531188 8.092991 4.442949 8.374453 9.069923 8.407545 10.188929 9.605519 10.440610 2.421734 11.295103 2.744508 1.394159 2.407829 0.000000 12.020495 13.113829 11.672418 3.629758 6.663932 5.310366 8.000908 4.219071 7.792770 6.610956 8.378981 6.974331 8.922993 5.218558 8.781287 9.761779 9.351783 10.880526 10.515122 11.234634 2.816665 11.866931 2.387778 2.427253 1.394853 1.392424 0.000000 6.076216 6.869649 6.478330 6.511606 4.412914 2.309121 3.221998 3.901556 1.088942 2.159134 2.178742 3.268582 2.134317 2.552773 4.566005 3.410432 2.591895 4.551944 3.981609 4.790803 4.982211 5.890953 6.245389 5.206112 7.424111 6.569721 7.563915 0.000000 5.354745 6.305733 5.052008 4.735597 2.721437 3.015012 3.102547 2.731833 2.201672 1.093396 3.289664 2.133494 2.560265 2.130726 4.443756 3.036042 3.383900 4.090669 4.357318 4.659297 4.057708 5.071703 4.919736 4.902809 6.246021 6.232424 6.814216 2.840978 0.000000 6.052097 7.407535 7.100158 6.784077 4.078675 3.669633 2.105940 4.575003 2.202632 3.018980 1.096600 2.979310 3.416705 3.572817 2.887281 4.077488 4.396768 5.385594 5.635832 6.059484 5.658635 6.382015 6.714244 6.070443 7.903767 7.363663 8.191297 2.345069 4.021659 0.000000 4.404529 5.769866 5.690853 7.595018 4.310265 4.747265 2.105218 5.478620 2.209596 3.322094 1.093067 3.190207 2.622979 4.458421 2.800433 2.789619 3.751535 3.970652 4.701596 4.799914 6.756737 4.818814 7.744893 7.337258 9.039533 8.695224 9.467733 2.831512 4.000498 1.771799 0.000000 6.212140 8.122164 7.509287 6.579307 3.547523 5.547916 2.103569 5.321851 4.219666 4.272579 2.844813 3.120407 5.237526 4.951082 1.095467 5.244919 6.531155 6.523527 7.599026 7.604387 6.355353 6.993183 6.934757 7.151046 8.111221 8.300332 8.737470 4.805374 5.130240 2.760811 3.160498 0.000000 5.544518 7.571131 6.567239 5.790908 2.465346 5.826951 2.069907 5.001859 4.428338 4.029762 3.425499 2.543648 5.216412 4.915063 1.089333 4.915905 6.601655 6.109442 7.534338 7.331673 6.119748 6.339232 6.460290 7.188630 7.705281 8.331063 8.568076 5.268688 4.588359 3.819680 3.776514 1.780534 0.000000 4.591217 6.604813 6.092659 7.291884 3.714812 6.215785 2.096329 5.997625 4.148507 4.379945 2.848398 3.233944 4.669960 5.514264 1.093475 4.237035 6.020550 5.329784 6.836403 6.551031 7.233919 5.531393 7.818121 8.144215 9.105130 9.392539 9.831367 4.993107 4.975964 3.320288 2.670929 1.779850 1.782936 0.000000 6.013219 6.024465 5.966470 7.995834 6.056006 3.851119 5.061029 5.458193 2.715744 3.683687 4.022981 4.996028 2.147967 4.192220 6.417501 3.386818 1.084794 3.856448 2.149985 3.395805 6.469415 5.360069 7.723751 6.574894 8.856205 7.870716 8.921017 2.331683 3.686069 4.444724 4.196959 6.849791 7.089153 6.597928 0.000000 7.395094 8.701971 7.226158 2.243225 2.093686 3.156384 3.723156 1.018343 3.975095 2.478587 4.452180 2.458584 4.969682 2.028608 4.631992 5.429629 5.847754 6.601464 6.950534 7.288645 2.066933 7.390049 2.517321 3.365999 3.896533 4.487940 4.708857 4.344556 2.639926 4.743799 5.443926 5.013977 4.385767 5.559180 5.894485 0.000000 5.694457 4.815328 5.247502 9.773223 7.644562 6.194960 6.724441 7.470454 4.675826 5.551140 5.818992 6.691007 3.407237 6.343256 7.962787 3.866491 2.150339 3.385693 1.083670 2.146960 8.536257 4.654023 9.669833 8.751450 10.826077 10.013737 10.983471 4.651818 5.193018 6.464222 5.642135 8.582335 8.580387 7.880728 2.473052 7.733220 0.000000 3.939642 2.484178 3.313397 10.269814 7.637446 7.570920 6.783740 8.306536 5.411205 6.144048 6.209744 6.845875 3.896250 7.346154 7.762929 3.401925 3.400997 2.152231 2.156392 1.082457 9.550899 2.712720 10.490346 10.086384 11.760494 11.405450 12.185497 5.853317 5.637881 7.108572 5.780750 8.582246 8.252751 7.426822 4.295299 8.265356 2.484732 0.000000 9.889808 10.776875 9.750300 4.500803 5.513761 2.237162 5.983882 2.746302 5.051988 4.324541 5.839589 5.205284 6.190491 2.788566 7.080973 7.302178 6.421105 8.419860 7.670756 8.592129 2.143371 9.643253 3.373833 1.078482 3.879392 2.156766 3.406301 4.524880 4.735847 5.579409 6.872914 7.044481 7.269276 8.004304 5.816937 3.742710 8.068919 9.581000 0.000000 11.817984 13.075816 11.396343 2.577701 6.219117 6.333561 8.022369 4.522167 8.302424 6.899638 8.747758 6.890316 9.359790 5.821301 8.595528 9.924472 10.000197 11.019117 11.087454 11.568002 3.409017 11.771479 2.126553 3.882980 1.082729 3.405220 2.175280 8.354963 6.970366 8.727192 9.804920 8.668042 8.121581 9.635939 9.790988 4.536504 11.687155 12.486854 4.961370 0.000000 12.241718 13.147479 11.984967 5.188294 7.399800 4.707775 8.204259 4.626792 7.506407 6.658802 8.206225 7.354475 8.639378 5.119391 9.145894 9.713168 8.826520 10.810664 10.023344 10.960563 3.396217 11.992648 3.828079 2.139321 3.391451 1.083591 2.149497 6.989478 6.978412 7.866600 9.263235 9.009777 9.187453 10.147309 8.178220 5.450200 10.341795 11.916019 2.471510 4.309235 0.000000 13.097233 14.179868 12.718923 4.508194 7.701251 6.321091 9.058023 5.301894 8.858366 7.692516 9.434254 8.043651 9.988688 6.288558 9.798859 10.840106 10.381350 11.948851 11.535029 12.278302 3.899808 12.935970 3.371431 3.409236 2.149909 2.156421 1.083143 8.595700 7.885628 9.208879 10.524789 9.715485 9.563835 10.859333 9.915205 5.769217 11.967664 13.218614 4.303111 2.512373 2.486006 0.000000 2.470609 3.927188 3.249841 7.210477 3.812539 5.378294 2.735244 5.469633 2.752647 3.166167 2.788597 3.031842 2.157801 4.706368 3.544333 1.083736 3.392063 2.143128 3.866454 3.398096 6.874234 2.686184 7.654412 7.735758 9.029182 9.103382 9.687724 3.782359 3.112609 3.880474 2.542255 4.477029 3.967624 3.314248 4.290678 5.147270 4.950117 4.286638 7.458397 9.666904 9.823239 10.770136 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9647,1.5627,-.3792;6.2557,-.0563,-1.0545;4.6446,.6551,-2.3274;-4.2227,1.6162,-1.7368;-.8614,2.2252,-.2673;-1.9804,-1.6371,1.2009;.4351,1.7311,1.5739;-2.7051,.0036,-.2325;.6682,-.6289,1.3698;-.3383,-.092,.3267;.8601,.566,2.3403;-.302,1.4309,.4761;1.9574,-1.0925,.7226;-1.7653,-.6615,.5014;.5817,3.0802,2.084;2.8677,-.1774,.1849;2.2448,-2.4568,.6247;4.0376,-.6224,-.4256;3.4146,-2.9003,.0096;4.3187,-1.9853,-.5203;-4.0759,-.2874,-.3439;4.9759,.3804,-1.0397;-4.8502,.5686,-1.1376;-4.7284,-1.3671,.2663;-6.2044,.3934,-1.3358;-6.0962,-1.556,.0733;-6.8387,-.6858,-.7206;.2148,-1.4671,1.8966;-.0337,-.3317,-.6957;.2408,.4559,3.2385;1.9001,.6771,2.6579;.0327,3.2005,3.0243;.1806,3.7724,1.3446;1.6371,3.3052,2.2608;1.5454,-3.1772,1.0353;-2.3903,.8582,-.6882;3.6234,-3.9619,-.052;5.2337,-2.3196,-.9922;-4.1577,-2.0422,.8841;-6.7374,1.0968,-1.9632;-6.5813,-2.397,.5545;-7.9012,-.8397,-.8643;2.6717,.8868,.2446; 0.3824746 0.0812455 0.0774952 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.09D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.53D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 43 MxSgA2= 43. 1 7.19462188e-02 -6.71595485e-01 1.28528592e+00 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 9 9 9 9 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 1 -0.002860724 0.011604172 -0.010741220 -0.013462948 -0.003539100 0.005186040 0.007197028 0.007429917 0.012380967 -0.006532244 0.010448023 0.002927288 0.007340195 0.012035256 0.006596658 0.003232705 -0.013681719 -0.005888809 -0.002167656 0.001985483 -0.003161380 0.000760450 0.004251530 0.002551975 -0.000281277 -0.005640513 -0.001033539 -0.001592076 -0.000988760 0.004460874 -0.003377023 -0.005115765 -0.006056452 -0.002101761 -0.005591480 0.000847415 0.001589707 -0.000408277 -0.000945575 -0.005088133 0.005202460 0.001936966 -0.001091053 0.006452417 -0.003802270 0.001342495 0.006265194 -0.000861757 0.002625006 -0.004777079 -0.001618097 0.000594014 -0.001001311 -0.000989079 -0.001171190 -0.004991491 0.000697031 -0.004973699 -0.002085297 0.003435902 0.001068701 -0.000525408 -0.000072592 0.005209602 -0.010705663 -0.004793619 0.004515811 -0.004632014 -0.001103776 -0.000709740 -0.005592604 -0.002806730 0.003276997 0.003977126 0.002892879 0.001977729 -0.004551781 -0.001457704 0.005198519 -0.000521958 0.001279101 0.001033863 0.000599637 0.000491874 0.000805158 0.000789138 -0.000852264 0.001146341 0.000047239 -0.001033622 -0.001100269 0.000446531 0.000205740 0.001331839 -0.000879499 -0.001812821 0.001186943 0.000675820 0.001974401 -0.002177305 -0.000257823 -0.000190090 0.000791052 -0.000811919 -0.000406146 -0.000977392 0.003084598 0.000476856 -0.000443048 -0.001458505 0.000288000 -0.001294825 0.001603442 0.000753413 -0.002088195 0.000272134 -0.000519616 -0.000569315 0.001344213 0.000413233 0.000779537 -0.001326669 -0.000371690 0.001542357 -0.000093284 0.000345341 -0.000486177 0.000663590 0.000376889 0.013681719 0.004169204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1393.47167869915 -1393.47168048464 -0.000001785485 -1393.47168046656 0.000000018076 -1393.47168050821 -0.000000041646 -1393.47168050910 -0.000000000892 -1393.47168050986 -0.000000000759 -1393.47168050977 0.000000000092 -1393.47168050972 0.000000000047 -1393.47168050962 0.000000000106 -1393.47168051 9 1.388285865469e+03 -8.155964889677e+03 2.929469032807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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) PT82541.200S Thu May 4 09:45:39 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 42 43 F F F F 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 H -0.085387 -0.141635 -0.060142 -0.171506 -0.337582 -0.288839 -0.015737 -0.018653 0.542112 -0.227076 -0.661573 0.154046 -0.023988 -0.578615 -0.213251 -0.547848 0.125275 0.005125 -0.309376 -0.463281 0.841890 0.929456 -0.842788 0.104707 0.188947 -0.424629 -0.150684 0.173063 0.222770 0.166859 0.169557 0.159018 0.189998 0.159630 0.124835 0.310194 0.133367 0.142475 0.169129 0.134177 0.126384 0.129600 0.159974 -0.00000 -24.72111 -24.72110 -24.71599 -24.69965 -19.11624 -19.11281 -14.37008 -14.36727 -10.43852 -10.30198 -10.29373 -10.26797 -10.23922 -10.23527 -10.22087 -10.22042 -10.21638 -10.21323 -10.21255 -10.20693 -10.20633 -10.20346 -10.20258 -10.19089 -10.18745 -10.18516 -10.18448 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1.47203 1.48121 1.48559 1.49369 1.49971 1.50104 1.50961 1.51853 1.52453 1.52804 1.53450 1.53601 1.54360 1.55068 1.55261 1.55502 1.56053 1.56369 1.56649 1.57460 1.57971 1.58625 1.58823 1.59282 1.60979 1.61734 1.62052 1.62815 1.64286 1.65363 1.65861 1.65942 1.67880 1.68799 1.69769 1.69890 1.71067 1.71420 1.71959 1.72621 1.72672 1.73866 1.74628 1.75317 1.76192 1.76844 1.78968 1.79599 1.81962 1.82607 1.82962 1.83637 1.84156 1.84568 1.86727 1.87442 1.87913 1.88244 1.88580 1.89463 1.90304 1.91083 1.91836 1.92548 1.92650 1.93161 1.94905 1.95635 1.95934 1.96166 1.97503 1.97911 1.99206 2.00129 2.01619 2.02793 2.03296 2.03533 2.04551 2.04755 2.05290 2.07013 2.07831 2.08492 2.09965 2.12125 2.12782 2.13549 2.14387 2.14855 2.16269 2.17103 2.17487 2.19737 2.22200 2.22818 2.24098 2.25280 2.27091 2.28176 2.29867 2.30501 2.33338 2.34116 2.35830 2.38534 2.39391 2.40584 2.41009 2.42378 2.43637 2.44162 2.44682 2.46602 2.47047 2.48834 2.51175 2.52144 2.54722 2.56276 2.56733 2.57222 2.58033 2.59335 2.61010 2.62658 2.64104 2.65189 2.65582 2.67189 2.68628 2.68858 2.69576 2.70690 2.72063 2.73408 2.74044 2.74317 2.75341 2.76333 2.76738 2.77171 2.78712 2.79079 2.80355 2.81074 2.81163 2.81710 2.82374 2.83493 2.84327 2.85094 2.85881 2.86717 2.87457 2.88234 2.88759 2.89969 2.90260 2.90813 2.91478 2.92179 2.93877 2.93919 2.95805 2.96756 2.97587 2.99653 3.00980 3.03107 3.03611 3.04416 3.05454 3.07349 3.10643 3.11765 3.15346 3.16935 3.18515 3.19808 3.23537 3.25504 3.29554 3.34046 3.34392 3.35261 3.36370 3.37732 3.38444 3.39702 3.44432 3.46566 3.49568 3.50636 3.51530 3.52292 3.53003 3.57001 3.58233 3.60140 3.63415 3.65928 3.71223 3.72645 3.73469 3.74247 3.75068 3.75669 3.76109 3.76781 3.77941 3.78059 3.78400 3.78817 3.81377 3.85712 3.90344 3.91024 3.91871 3.92344 3.93698 3.94874 3.96225 3.97370 3.98960 4.01194 4.03710 4.04471 4.09228 4.10229 4.10657 4.11155 4.14140 4.15816 4.16931 4.18460 4.20932 4.25008 4.30968 4.43699 4.69718 4.80908 4.84100 4.84250 4.89882 4.90877 4.91143 4.93360 4.96483 5.08266 5.09977 5.14909 5.28585 5.33015 5.79292 5.80966 6.32662 6.33213 6.35239 6.36466 6.38819 6.39243 6.41784 6.46319 6.47989 6.72689 6.74087 6.75743 23.49682 23.56719 23.62083 23.79596 23.85968 23.88624 23.90584 23.91332 23.92893 23.93682 23.95263 23.96137 23.96881 24.04451 24.06275 24.07363 24.08978 24.16678 24.18531 35.55745 35.64685 50.02586 50.03992 66.75350 66.76582 66.80737 66.81439 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 42 43 F F F F 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 H -0.115793 -0.117572 -0.063289 -0.175899 -0.332979 -0.287231 -0.018995 -0.034127 0.526786 -0.228019 -0.680127 0.122163 -0.180477 -0.539163 -0.202619 -0.576136 0.299574 -0.111279 -0.498871 -0.158964 0.881385 0.942686 -0.900750 0.113054 0.196873 -0.414247 -0.158263 0.179841 0.221174 0.170724 0.169522 0.159723 0.191384 0.158958 0.130044 0.314969 0.137218 0.146911 0.172105 0.136657 0.128781 0.131973 0.162292 -0.00000 -1.23230056e-01 -6.97606153e-01 1.23955173e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3132 -1.7731 3.1506 3.6289 -155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252 -1.7045 1.7303 -0.0258 -4.8194 7.7549 9.4252 -149.2329 14.0160 -5.0103 59.5288 -46.9043 -17.4398 22.7301 27.4203 11.7818 14.7441 -12967.1272 -2090.3787 -1350.9776 -36.4452 196.4237 -19.6834 19.1443 -56.3266 1.8206 -2536.8320 -2571.3052 -586.4378 -15.0195 -60.1254 -2.6654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1393.4716805 4.111E-9 3.48E-6 -1.3629978,-1.9918453,3.3548432,4.9035875,4.7185227,-6.4780786 C01 [X(C19H16F4N2O2)] 0.1336678 -0.9701802 -1.0388512 -0.000001174 -0.000002197 0.000001585 -0.000001863 0.000000563 -0.000000022 -0.000001173 -0.000000256 -0.000001725 -0.000003387 0.000007484 0.000002066 0.000001685 -0.000002510 -0.000001049 0.000000536 0.000001500 0.000002316 0.000005162 -0.000003986 0.000009119 -0.000005555 -0.000006825 -0.000005394 0.000001463 0.000001148 0.000005812 -0.000000852 0.000004943 -0.000007443 0.000001063 -0.000002712 -0.000007923 -0.000010850 -0.000000011 -0.000001464 0.000001729 -0.000003590 -0.000001899 0.000008617 0.000006226 0.000004005 0.000001036 0.000005571 -0.000006422 -0.000002525 -0.000001027 0.000000458 -0.000001896 0.000003493 -0.000000285 -0.000004727 0.000008456 0.000003484 -0.000002133 0.000002496 0.000001229 0.000003244 -0.000004187 -0.000001063 -0.000003526 0.000006502 0.000001028 0.000007091 -0.000000746 -0.000004810 0.000006329 -0.000013851 -0.000005840 0.000002481 -0.000001171 0.000002015 -0.000001671 0.000004753 0.000001435 -0.000001264 0.000002698 0.000001069 -0.000001738 -0.000001200 -0.000000247 -0.000001389 -0.000000444 -0.000000116 0.000000541 -0.000001191 0.000000443 0.000000437 -0.000000544 0.000002230 0.000001553 -0.000001342 0.000000970 -0.000003176 -0.000003452 0.000000473 0.000001237 -0.000002476 -0.000001959 0.000001311 0.000000544 0.000001528 0.000000062 0.000000083 0.000000877 0.000001170 -0.000002157 0.000002093 0.000000396 0.000000473 0.000000763 0.000000431 0.000000391 0.000000068 0.000001052 -0.000000087 0.000001277 -0.000000001 -0.000000551 -0.000000516 0.000000346 0.000000422 0.000001197 -0.000000278 -0.000000117 0.000000300 0.000000204 -0.000001118 0.000000335 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9298,1.5672,-.1133;-6.2296,.1522,.9125;-4.6293,1.1448,1.9969;4.2447,1.9453,1.28;.8981,2.1884,-.3234;2.0246,-1.9104,-.8286;-.382,1.2731,-2.0082;2.7385,.0225,.1842;-.6207,-.9723,-1.2555;.3769,-.2038,-.359;-.8016,-.0401,-2.4822;.3444,1.2408,-.8637;-1.9166,-1.271,-.5294;1.8046,-.7976,-.381;-.5216,2.4639,-2.8235;-2.8304,-.2555,-.2314;-2.207,-2.5739,-.1152;-4.0067,-.5448,.4559;-3.3832,-2.8606,.576;-4.2908,-1.8471,.8666;4.1078,-.2331,.3739;-4.949,.574,.8072;4.876,.7863,.9507;4.7643,-1.4259,.0417;6.228,.6638,1.1974;6.1298,-1.563,.2868;6.8663,-.5297,.86;-.1637,-1.9108,-1.5655;.0625,-.1959,.6882;-.1741,-.3585,-3.3232;-1.8384,-.0077,-2.8268;.0363,2.3593,-3.7604;-.1264,3.3112,-2.2645;-1.5749,2.6401,-3.0583;-1.505,-3.3704,-.3378;2.4209,.9602,.4225;-3.5943,-3.8779,.8842;-5.2107,-2.0613,1.3955;4.1982,-2.228,-.4048;6.7563,1.4956,1.6462;6.6181,-2.4935,.0221;7.9272,-.6447,1.046;-2.6321,.7647,-.5385; Gaussian 16 GINC-GANDULLAS APULGAR Optimization tetflupyrolimet CONF1 gas EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9298,1.5672,-.1133;-6.2296,.1522,.9125;-4.6293,1.1448,1.9969;4.2447,1.9453,1.28;.8981,2.1884,-.3234;2.0246,-1.9104,-.8286;-.382,1.2731,-2.0082;2.7385,.0225,.1842;-.6207,-.9723,-1.2555;.3769,-.2038,-.359;-.8016,-.0401,-2.4822;.3444,1.2408,-.8637;-1.9166,-1.271,-.5294;1.8046,-.7976,-.381;-.5216,2.4639,-2.8235;-2.8304,-.2555,-.2314;-2.207,-2.5739,-.1152;-4.0067,-.5448,.4559;-3.3832,-2.8606,.576;-4.2908,-1.8471,.8666;4.1078,-.2331,.3739;-4.949,.574,.8072;4.876,.7863,.9507;4.7643,-1.4259,.0417;6.228,.6638,1.1974;6.1298,-1.563,.2868;6.8663,-.5297,.86;-.1637,-1.9108,-1.5655;.0625,-.1959,.6882;-.1741,-.3585,-3.3232;-1.8384,-.0077,-2.8268;.0363,2.3593,-3.7604;-.1264,3.3112,-2.2645;-1.5749,2.6401,-3.0583;-1.505,-3.3704,-.3378;2.4209,.9602,.4225;-3.5943,-3.8779,.8842;-5.2107,-2.0613,1.3955;4.1982,-2.228,-.4048;6.7563,1.4956,1.6462;6.6181,-2.4935,.0221;7.9272,-.6447,1.046;-2.6321,.7647,-.5385; Optimization tetflupyrolimet CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 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 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 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 1 6.7500000 6.7500000 6.7500000 6.7500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3543 1.3524 1.3577 1.3603 1.2233 1.2195 1.4578 1.3559 1.4498 1.3653 1.4058 1.0183 1.5458 1.5513 1.5151 1.0889 1.5306 1.5464 1.0934 1.0966 1.0931 1.3982 1.3977 1.0955 1.0893 1.0935 1.3927 1.0837 1.3941 1.0848 1.3948 1.5044 1.3912 1.0837 1.0825 1.4007 1.4014 1.3798 1.3942 1.0785 1.3949 1.0827 1.3924 1.0836 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 114.0267 121.9537 123.082 127.802 115.8865 116.0818 103.5981 111.8427 108.8288 113.4316 109.9851 108.9914 105.3243 113.3722 111.9272 112.1702 107.6283 106.373 104.516 110.2598 110.4182 111.422 112.1948 108.0284 126.6424 125.1607 108.1913 121.1946 120.2326 118.5565 125.2111 121.4812 113.2661 110.7028 108.3776 110.2398 109.1674 108.8018 109.533 120.419 120.2459 119.3342 120.9319 119.289 119.7791 120.7508 119.3315 119.8659 120.2731 119.8997 119.8265 119.0674 120.1141 120.816 117.2211 125.3794 117.3981 107.162 106.4935 112.1906 106.6143 112.3002 111.702 117.7278 119.1533 123.1187 120.0565 119.0314 120.912 118.7583 118.9435 122.2982 121.1617 118.8709 119.9673 119.5065 119.8352 120.6583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 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 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 16.8363 -103.0135 137.6839 -173.9285 66.2216 -53.0809 173.8736 -5.2983 4.7761 -174.3958 -59.3564 -179.0533 61.0789 108.8959 -10.801 -130.6687 -0.4418 177.2317 173.7911 -8.5354 178.3794 -2.0604 4.1562 -176.2837 17.8027 -105.1993 134.4694 -104.7261 132.2719 11.9406 134.803 11.8011 -108.5303 -20.5473 98.5192 -140.2068 100.9211 -140.0124 -18.7385 -136.7338 -17.6674 103.6066 71.2196 -107.2884 -45.5099 135.9821 -168.4044 13.0875 172.198 -8.6148 -64.0344 115.1528 52.6372 -128.1756 -14.6966 167.5323 -133.8395 48.3894 108.7372 -69.0339 -178.9551 1.3994 -0.4227 179.9318 178.7832 -1.2839 0.2362 -179.8308 0.435 177.8158 -179.9162 -2.5354 -0.0564 179.6469 -179.9891 -0.2857 -0.2471 -179.6715 -177.614 2.9617 31.9739 152.7533 -87.5212 -150.6218 -29.8424 89.8831 0.0583 179.4785 -179.6452 -0.2251 -0.1812 179.6919 -179.7773 0.0958 -179.6004 0.5081 -0.041 -179.9324 179.8145 -0.1398 -0.0569 179.9889 -0.05 -179.9815 179.8394 -0.0921 -0.0375 179.9947 179.9151 -0.0527 0.0905 -179.942 -179.9788 -0.0113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00107 0.00136 0.00170 0.00285 0.00300 0.00358 0.00685 0.00943 0.01506 0.01626 0.01630 0.01715 0.01738 0.01776 0.01958 0.02092 0.02134 0.02238 0.02273 0.02404 0.02498 0.02559 0.02660 0.02736 0.02782 0.02836 0.02848 0.03221 0.03265 0.03841 0.04269 0.04359 0.04521 0.04768 0.05158 0.05595 0.05723 0.06037 0.06188 0.07457 0.08812 0.10608 0.11222 0.11340 0.12013 0.12024 0.12041 0.12184 0.12234 0.12296 0.12920 0.13009 0.13050 0.14178 0.14965 0.15835 0.17377 0.17595 0.17935 0.18605 0.18838 0.19073 0.19184 0.19212 0.19345 0.20143 0.20202 0.20288 0.21030 0.21505 0.22281 0.22489 0.23352 0.24107 0.24394 0.24838 0.26226 0.28151 0.28867 0.29527 0.29916 0.30809 0.31771 0.32368 0.32499 0.32789 0.32984 0.33226 0.33688 0.34140 0.34353 0.34500 0.34534 0.35335 0.35439 0.35718 0.35741 0.35929 0.35948 0.36142 0.36246 0.36581 0.37405 0.38115 0.39057 0.40426 0.41826 0.41952 0.43163 0.43531 0.44148 0.45206 0.46271 0.46549 0.46763 0.47870 0.50208 0.50631 0.51311 0.57165 0.78574 0.79686 Angle between quadratic step and forces= 73.38 degrees. 1 2 0.00045796 0.00000025 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55935 2.55559 2.56574 2.57053 2.31162 2.30453 2.75491 2.56233 2.73978 2.58013 2.65663 1.92439 2.92115 2.93147 2.86321 2.05780 2.89237 2.92221 2.06622 2.07227 2.06560 2.64228 2.64122 2.07013 2.05854 2.06637 2.63185 2.04796 2.63444 2.04996 2.63574 2.84285 2.62897 2.04784 2.04555 2.64697 2.64830 2.60749 2.63458 2.03804 2.63589 2.04606 2.63130 2.04769 2.04684 1.99014 2.12849 2.14819 2.23056 2.02260 2.02601 1.80813 1.95202 1.89942 1.97976 1.91960 1.90226 1.83826 1.97872 1.95350 1.95774 1.87847 1.85656 1.82415 1.92440 1.92716 1.94468 1.95817 1.88545 2.21033 2.18447 1.88830 2.11525 2.09845 2.06920 2.18535 2.12025 1.97687 1.93213 1.89155 1.92405 1.90533 1.89895 1.91171 2.10171 2.09869 2.08277 2.11066 2.08199 2.09054 2.10750 2.08273 2.09206 2.09916 2.09264 2.09137 2.07812 2.09639 2.10864 2.04589 2.18828 2.04898 1.87033 1.85866 1.95810 1.86077 1.96001 1.94957 2.05474 2.07962 2.14883 2.09538 2.07749 2.11031 2.07272 2.07596 2.13451 2.11467 2.07469 2.09382 2.08578 2.09152 2.10588 0.29385 -1.79793 2.40304 -3.03563 1.15579 -0.92644 3.03467 -0.09247 0.08336 -3.04378 -1.03597 -3.12507 1.06603 1.90059 -0.18851 -2.28060 -0.00771 3.09328 3.03323 -0.14897 3.11331 -0.03596 0.07254 -3.07673 0.31072 -1.83607 2.34693 -1.82782 2.30858 0.20840 2.35276 0.20597 -1.89421 -0.35862 1.71948 -2.44707 1.76140 -2.44368 -0.32705 -2.38646 -0.30835 1.80828 1.24302 -1.87254 -0.79430 2.37334 -2.93921 0.22842 3.00542 -0.15036 -1.11761 2.00980 0.91869 -2.23709 -0.25650 2.92399 -2.33594 0.84455 1.89782 -1.20487 -3.12336 0.02442 -0.00738 3.14040 3.12036 -0.02241 0.00412 -3.13864 0.00759 3.10347 -3.14013 -0.04425 -0.00098 3.13543 -3.14140 -0.00499 -0.00431 -3.13586 -3.09995 0.05169 0.55805 2.66605 -1.52753 -2.62885 -0.52085 1.56876 0.00102 3.13249 -3.13540 -0.00393 -0.00316 3.13621 -3.13771 0.00167 -3.13462 0.00887 -0.00071 -3.14041 3.13835 -0.00244 -0.00099 3.14140 -0.00087 -3.14127 3.13879 -0.00161 -0.00066 3.14150 3.14011 -0.00092 0.00158 -3.14058 -3.14122 -0.00020 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00008 -0.00001 0.00007 0.00006 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00009 -0.00007 -0.00010 0.00013 0.00014 0.00011 0.00010 0.00020 -0.00011 -0.00001 0.00154 0.00153 0.00153 0.00177 0.00176 0.00176 0.00008 0.00009 0.00004 0.00004 -0.00037 -0.00039 -0.00033 -0.00035 0.00018 0.00022 0.00022 0.00020 0.00024 0.00024 0.00017 0.00021 0.00021 -0.00006 -0.00009 -0.00007 -0.00006 -0.00008 -0.00006 -0.00008 -0.00011 -0.00008 -0.00022 -0.00025 -0.00020 -0.00023 -0.00017 -0.00020 -0.00014 -0.00024 -0.00016 -0.00025 -0.00016 -0.00025 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 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0.00017 0.00021 0.00021 -0.00006 -0.00009 -0.00007 -0.00006 -0.00008 -0.00006 -0.00008 -0.00011 -0.00008 -0.00022 -0.00025 -0.00020 -0.00023 -0.00017 -0.00020 -0.00014 -0.00024 -0.00016 -0.00025 -0.00016 -0.00025 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.55934 2.55560 2.56574 2.57056 2.31162 2.30453 2.75492 2.56231 2.73979 2.58011 2.65663 1.92438 2.92114 2.93148 2.86321 2.05780 2.89235 2.92223 2.06622 2.07227 2.06559 2.64229 2.64121 2.07011 2.05854 2.06638 2.63185 2.04796 2.63444 2.04996 2.63575 2.84283 2.62896 2.04784 2.04555 2.64696 2.64831 2.60748 2.63457 2.03803 2.63589 2.04606 2.63129 2.04769 2.04684 1.99015 2.12848 2.14822 2.23057 2.02261 2.02599 1.80811 1.95205 1.89945 1.97973 1.91959 1.90226 1.83825 1.97872 1.95350 1.95771 1.87850 1.85655 1.82414 1.92438 1.92718 1.94468 1.95816 1.88548 2.21035 2.18445 1.88829 2.11525 2.09846 2.06919 2.18534 2.12025 1.97688 1.93205 1.89153 1.92412 1.90539 1.89895 1.91169 2.10172 2.09868 2.08277 2.11067 2.08199 2.09053 2.10749 2.08274 2.09206 2.09916 2.09264 2.09137 2.07812 2.09638 2.10863 2.04590 2.18829 2.04897 1.87032 1.85867 1.95810 1.86076 1.96001 1.94957 2.05473 2.07960 2.14885 2.09538 2.07750 2.11031 2.07271 2.07597 2.13451 2.11468 2.07469 2.09382 2.08578 2.09153 2.10588 0.29376 -1.79800 2.40294 -3.03550 1.15593 -0.92632 3.03477 -0.09227 0.08325 -3.04379 -1.03442 -3.12354 1.06756 1.90237 -0.18675 -2.27884 -0.00763 3.09336 3.03326 -0.14893 3.11294 -0.03635 0.07221 -3.07708 0.31089 -1.83586 2.34715 -1.82761 2.30882 0.20864 2.35293 0.20618 -1.89400 -0.35868 1.71939 -2.44714 1.76135 -2.44376 -0.32711 -2.38654 -0.30846 1.80819 1.24280 -1.87278 -0.79450 2.37311 -2.93938 0.22822 3.00528 -0.15059 -1.11777 2.00954 0.91853 -2.23734 -0.25651 2.92398 -2.33592 0.84457 1.89782 -1.20488 -3.12337 0.02440 -0.00737 3.14041 3.12037 -0.02238 0.00411 -3.13864 0.00759 3.10349 -3.14013 -0.04423 -0.00098 3.13544 -3.14140 -0.00498 -0.00431 -3.13586 -3.09997 0.05167 0.55802 2.66601 -1.52758 -2.62886 -0.52086 1.56873 0.00102 3.13249 -3.13541 -0.00393 -0.00316 3.13620 -3.13768 0.00168 -3.13461 0.00889 -0.00073 -3.14041 3.13834 -0.00245 -0.00099 3.14140 -0.00086 -3.14126 3.13878 -0.00162 -0.00066 3.14149 3.14010 -0.00092 0.00158 -3.14058 -3.14122 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002831 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.487584e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 690 A 690 1100 717 98 98 2444.7840966543 43 43 43 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 -0.0457857624 0.000000 2.178080 0.000000 2.172975 2.173088 0.000000 9.287338 10.633028 8.938758 0.000000 5.864646 7.515180 6.084783 3.718799 0.000000 7.808278 8.684435 7.848096 4.923581 4.280709 0.000000 4.935525 6.631902 5.839243 5.715746 2.305366 4.161520 0.000000 7.827975 8.998623 7.670067 2.677073 2.887178 2.295966 4.013464 0.000000 5.130442 6.117603 5.579331 6.213954 3.628408 2.839059 2.380214 3.787693 0.000000 5.599799 6.737232 5.694835 4.718543 2.448552 2.418272 2.340302 2.433798 1.545809 0.000000 5.023581 6.405033 6.009754 6.600055 3.537694 3.770970 1.457837 4.432350 1.551269 2.433830 0.000000 5.337271 6.896225 5.738432 4.505972 1.223256 3.571376 1.355927 2.883410 2.445967 1.530576 2.360831 0.000000 4.160225 4.765217 4.424606 7.181893 4.464507 4.003956 3.318753 4.883866 1.515146 2.535352 2.563474 3.395990 0.000000 7.142489 8.192920 7.128928 4.029468 3.121060 1.219504 3.422965 1.365346 2.584050 1.546366 3.432354 2.553468 3.754075 0.000000 5.251742 7.202967 6.469069 6.310697 2.888237 5.440330 1.449829 5.063060 3.778269 3.741299 2.542535 2.467109 4.599707 4.691906 0.000000 2.782716 3.609677 3.187797 7.561999 4.458960 5.163978 3.389461 5.591275 2.538758 3.210244 3.037837 3.566215 1.398234 4.668931 4.409560 0.000000 4.955961 4.966833 4.914978 7.999633 5.688936 4.342359 4.659777 5.593661 2.526205 3.514739 3.741354 4.649916 1.397675 4.395299 5.962698 2.403526 0.000000 2.374119 2.374023 2.370052 8.658192 5.668691 6.315982 4.744978 6.774446 3.817897 4.471709 4.377129 4.884809 2.422121 5.876627 5.652573 1.392716 2.771658 0.000000 4.740498 4.158452 4.428903 9.043099 6.680642 5.667529 5.724812 6.778026 3.814677 4.698048 4.896186 5.726225 2.429007 5.664375 6.935071 2.782843 1.394085 2.401303 0.000000 3.609106 2.785418 3.216130 9.349172 6.680222 6.539300 5.768795 7.305616 4.328759 5.098036 5.162752 5.832142 2.813849 6.309615 6.812303 2.423119 2.415434 1.394776 1.391192 0.000000 9.228035 10.358659 8.992749 2.363335 4.080713 2.932425 5.301087 1.405829 5.055740 3.802330 5.683060 4.226996 6.179536 2.488676 6.239294 6.964579 6.752459 8.120889 7.941066 8.566457 0.000000 1.354350 1.352358 1.357733 9.307436 6.170385 7.581594 5.410506 7.732460 5.037892 5.507361 5.329025 5.590816 3.792934 6.993167 6.029584 2.501094 4.275340 1.504371 3.781762 2.509638 9.103077 0.000000 9.894192 11.123801 9.569396 1.360268 4.405978 4.309132 6.052932 2.395801 6.178498 4.789301 6.686001 4.902426 7.249994 3.703489 6.796504 7.865793 7.911791 8.995475 9.036356 9.537920 1.400718 9.828390 0.000000 10.146761 11.140676 9.933255 3.628841 5.305042 2.915095 6.162034 2.494340 5.557566 4.571962 6.266546 5.240826 6.707002 3.055030 7.161014 7.689133 7.066913 8.824796 8.290080 9.102284 1.401420 9.946543 2.394289 0.000000 11.270804 12.471446 10.897334 2.362822 5.748516 5.329170 7.371520 3.689824 7.456480 6.116444 7.965600 6.260849 8.547534 4.918756 8.060118 9.216361 9.129954 10.332472 10.255952 10.819417 2.444982 11.184261 1.379824 2.800915 0.000000 11.501014 12.493622 11.225654 4.104745 6.466564 4.268197 7.464213 3.745061 6.949654 5.946483 7.617853 6.531188 8.092991 4.442949 8.374453 9.069923 8.407545 10.188929 9.605519 10.440610 2.421734 11.295103 2.744508 1.394159 2.407829 0.000000 12.020495 13.113829 11.672418 3.629758 6.663932 5.310366 8.000908 4.219071 7.792770 6.610956 8.378981 6.974331 8.922993 5.218558 8.781287 9.761779 9.351783 10.880526 10.515122 11.234634 2.816665 11.866931 2.387778 2.427253 1.394853 1.392424 0.000000 6.076216 6.869649 6.478330 6.511606 4.412914 2.309121 3.221998 3.901556 1.088942 2.159134 2.178742 3.268582 2.134317 2.552773 4.566005 3.410432 2.591895 4.551944 3.981609 4.790803 4.982211 5.890953 6.245389 5.206112 7.424111 6.569721 7.563915 0.000000 5.354745 6.305733 5.052008 4.735597 2.721437 3.015012 3.102547 2.731833 2.201672 1.093396 3.289664 2.133494 2.560265 2.130726 4.443756 3.036042 3.383900 4.090669 4.357318 4.659297 4.057708 5.071703 4.919736 4.902809 6.246021 6.232424 6.814216 2.840978 0.000000 6.052097 7.407535 7.100158 6.784077 4.078675 3.669633 2.105940 4.575003 2.202632 3.018980 1.096600 2.979310 3.416705 3.572817 2.887281 4.077488 4.396768 5.385594 5.635832 6.059484 5.658635 6.382015 6.714244 6.070443 7.903767 7.363663 8.191297 2.345069 4.021659 0.000000 4.404529 5.769866 5.690853 7.595018 4.310265 4.747265 2.105218 5.478620 2.209596 3.322094 1.093067 3.190207 2.622979 4.458421 2.800433 2.789619 3.751535 3.970652 4.701596 4.799914 6.756737 4.818814 7.744893 7.337258 9.039533 8.695224 9.467733 2.831512 4.000498 1.771799 0.000000 6.212140 8.122164 7.509287 6.579307 3.547523 5.547916 2.103569 5.321851 4.219666 4.272579 2.844813 3.120407 5.237526 4.951082 1.095467 5.244919 6.531155 6.523527 7.599026 7.604387 6.355353 6.993183 6.934757 7.151046 8.111221 8.300332 8.737470 4.805374 5.130240 2.760811 3.160498 0.000000 5.544518 7.571131 6.567239 5.790908 2.465346 5.826951 2.069907 5.001859 4.428338 4.029762 3.425499 2.543648 5.216412 4.915063 1.089333 4.915905 6.601655 6.109442 7.534338 7.331673 6.119748 6.339232 6.460290 7.188630 7.705281 8.331063 8.568076 5.268688 4.588359 3.819680 3.776514 1.780534 0.000000 4.591217 6.604813 6.092659 7.291884 3.714812 6.215785 2.096329 5.997625 4.148507 4.379945 2.848398 3.233944 4.669960 5.514264 1.093475 4.237035 6.020550 5.329784 6.836403 6.551031 7.233919 5.531393 7.818121 8.144215 9.105130 9.392539 9.831367 4.993107 4.975964 3.320288 2.670929 1.779850 1.782936 0.000000 6.013219 6.024465 5.966470 7.995834 6.056006 3.851119 5.061029 5.458193 2.715744 3.683687 4.022981 4.996028 2.147967 4.192220 6.417501 3.386818 1.084794 3.856448 2.149985 3.395805 6.469415 5.360069 7.723751 6.574894 8.856205 7.870716 8.921017 2.331683 3.686069 4.444724 4.196959 6.849791 7.089153 6.597928 0.000000 7.395094 8.701971 7.226158 2.243225 2.093686 3.156384 3.723156 1.018343 3.975095 2.478587 4.452180 2.458584 4.969682 2.028608 4.631992 5.429629 5.847754 6.601464 6.950534 7.288645 2.066933 7.390049 2.517321 3.365999 3.896533 4.487940 4.708857 4.344556 2.639926 4.743799 5.443926 5.013977 4.385767 5.559180 5.894485 0.000000 5.694457 4.815328 5.247502 9.773223 7.644562 6.194960 6.724441 7.470454 4.675826 5.551140 5.818992 6.691007 3.407237 6.343256 7.962787 3.866491 2.150339 3.385693 1.083670 2.146960 8.536257 4.654023 9.669833 8.751450 10.826077 10.013737 10.983471 4.651818 5.193018 6.464222 5.642135 8.582335 8.580387 7.880728 2.473052 7.733220 0.000000 3.939642 2.484178 3.313397 10.269814 7.637446 7.570920 6.783740 8.306536 5.411205 6.144048 6.209744 6.845875 3.896250 7.346154 7.762929 3.401925 3.400997 2.152231 2.156392 1.082457 9.550899 2.712720 10.490346 10.086384 11.760494 11.405450 12.185497 5.853317 5.637881 7.108572 5.780750 8.582246 8.252751 7.426822 4.295299 8.265356 2.484732 0.000000 9.889808 10.776875 9.750300 4.500803 5.513761 2.237162 5.983882 2.746302 5.051988 4.324541 5.839589 5.205284 6.190491 2.788566 7.080973 7.302178 6.421105 8.419860 7.670756 8.592129 2.143371 9.643253 3.373833 1.078482 3.879392 2.156766 3.406301 4.524880 4.735847 5.579409 6.872914 7.044481 7.269276 8.004304 5.816937 3.742710 8.068919 9.581000 0.000000 11.817984 13.075816 11.396343 2.577701 6.219117 6.333561 8.022369 4.522167 8.302424 6.899638 8.747758 6.890316 9.359790 5.821301 8.595528 9.924472 10.000197 11.019117 11.087454 11.568002 3.409017 11.771479 2.126553 3.882980 1.082729 3.405220 2.175280 8.354963 6.970366 8.727192 9.804920 8.668042 8.121581 9.635939 9.790988 4.536504 11.687155 12.486854 4.961370 0.000000 12.241718 13.147479 11.984967 5.188294 7.399800 4.707775 8.204259 4.626792 7.506407 6.658802 8.206225 7.354475 8.639378 5.119391 9.145894 9.713168 8.826520 10.810664 10.023344 10.960563 3.396217 11.992648 3.828079 2.139321 3.391451 1.083591 2.149497 6.989478 6.978412 7.866600 9.263235 9.009777 9.187453 10.147309 8.178220 5.450200 10.341795 11.916019 2.471510 4.309235 0.000000 13.097233 14.179868 12.718923 4.508194 7.701251 6.321091 9.058023 5.301894 8.858366 7.692516 9.434254 8.043651 9.988688 6.288558 9.798859 10.840106 10.381350 11.948851 11.535029 12.278302 3.899808 12.935970 3.371431 3.409236 2.149909 2.156421 1.083143 8.595700 7.885628 9.208879 10.524789 9.715485 9.563835 10.859333 9.915205 5.769217 11.967664 13.218614 4.303111 2.512373 2.486006 0.000000 2.470609 3.927188 3.249841 7.210477 3.812539 5.378294 2.735244 5.469633 2.752647 3.166167 2.788597 3.031842 2.157801 4.706368 3.544333 1.083736 3.392063 2.143128 3.866454 3.398096 6.874234 2.686184 7.654412 7.735758 9.029182 9.103382 9.687724 3.782359 3.112609 3.880474 2.542255 4.477029 3.967624 3.314248 4.290678 5.147270 4.950117 4.286638 7.458397 9.666904 9.823239 10.770136 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9647,1.5627,-.3792;6.2557,-.0563,-1.0545;4.6446,.6551,-2.3274;-4.2227,1.6162,-1.7368;-.8614,2.2252,-.2673;-1.9804,-1.6371,1.2009;.4351,1.7311,1.5739;-2.7051,.0036,-.2325;.6682,-.6289,1.3698;-.3383,-.092,.3267;.8601,.566,2.3403;-.302,1.4309,.4761;1.9574,-1.0925,.7226;-1.7653,-.6615,.5014;.5817,3.0802,2.084;2.8677,-.1774,.1849;2.2448,-2.4568,.6247;4.0376,-.6224,-.4256;3.4146,-2.9003,.0096;4.3187,-1.9853,-.5203;-4.0759,-.2874,-.3439;4.9759,.3804,-1.0397;-4.8502,.5686,-1.1376;-4.7284,-1.3671,.2663;-6.2044,.3934,-1.3358;-6.0962,-1.556,.0733;-6.8387,-.6858,-.7206;.2148,-1.4671,1.8966;-.0337,-.3317,-.6957;.2408,.4559,3.2385;1.9001,.6771,2.6579;.0327,3.2005,3.0243;.1806,3.7724,1.3446;1.6371,3.3052,2.2608;1.5454,-3.1772,1.0353;-2.3903,.8582,-.6882;3.6234,-3.9619,-.052;5.2337,-2.3196,-.9922;-4.1577,-2.0422,.8841;-6.7374,1.0968,-1.9632;-6.5813,-2.397,.5545;-7.9012,-.8397,-.8643;2.6717,.8868,.2446; 0.3824746 0.0812455 0.0774952 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= 690 RedAO= T EigKep= 1.09D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.53D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.47168050963 -1393.47168051 1 1.388285866171e+03 -8.155964890901e+03 2.929469033329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13389 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= 730000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.53% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.77D-14 1.00D-09 XBig12= 2.97D+02 8.05D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 6.89D+01 1.42D+00. 129 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 5.89D-01 8.14D-02. 129 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 3.24D-03 4.29D-03. 129 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 1.09D-05 3.20D-04. 124 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 1.86D-08 1.08D-05. 59 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 2.57D-11 3.30D-07. 3 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 3.46D-14 1.95D-08. 1 vectors produced by pass 8 Test12= 5.77D-14 1.00D-09 XBig12= 5.96D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 832 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.560 -0.492 232.409 8.096 -13.394 185.317 408.404 1.810 378.574 6.121 -48.193 304.910 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50488.200S Thu May 4 15:26:54 2023 -24.72111 -24.72110 -24.71599 -24.69965 -19.11624 -19.11281 -14.37008 -14.36727 -10.43852 -10.30198 -10.29373 -10.26797 -10.23922 -10.23527 -10.22087 -10.22042 -10.21638 -10.21323 -10.21255 -10.20693 -10.20633 -10.20346 -10.20258 -10.19089 -10.18745 -10.18516 -10.18448 -1.32520 -1.23945 -1.23759 -1.23425 -1.07211 -1.06321 -0.97812 -0.96190 -0.89945 -0.87088 -0.84572 -0.80530 -0.78715 -0.76946 -0.76251 -0.74513 -0.72752 -0.71829 -0.67781 -0.65461 -0.64821 -0.63339 -0.61957 -0.60348 -0.59965 -0.59063 -0.58024 -0.57554 -0.56622 -0.53877 -0.52811 -0.52515 -0.51916 -0.50529 -0.49350 -0.48841 -0.48709 -0.48255 -0.48135 -0.47806 -0.47574 -0.46797 -0.45719 -0.44938 -0.44699 -0.44585 -0.43986 -0.43748 -0.43034 -0.42423 -0.42297 -0.42189 -0.42015 -0.41556 -0.40793 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(old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 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 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 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 1 6.7500000 6.7500000 6.7500000 6.7500000 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 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9647,1.5627,-.3792;6.2557,-.0563,-1.0545;4.6446,.6551,-2.3274;-4.2227,1.6162,-1.7368;-.8614,2.2252,-.2673;-1.9804,-1.6371,1.2009;.4351,1.7311,1.5739;-2.7051,.0036,-.2325;.6682,-.6289,1.3698;-.3383,-.092,.3267;.8601,.566,2.3403;-.302,1.4309,.4761;1.9574,-1.0925,.7226;-1.7653,-.6615,.5014;.5817,3.0802,2.084;2.8677,-.1774,.1849;2.2448,-2.4568,.6247;4.0376,-.6224,-.4256;3.4146,-2.9003,.0096;4.3187,-1.9853,-.5203;-4.0759,-.2874,-.3439;4.9759,.3804,-1.0397;-4.8502,.5686,-1.1376;-4.7284,-1.3671,.2663;-6.2044,.3934,-1.3358;-6.0962,-1.556,.0733;-6.8387,-.6858,-.7206;.2148,-1.4671,1.8966;-.0337,-.3317,-.6957;.2408,.4559,3.2385;1.9001,.6771,2.6579;.0327,3.2005,3.0243;.1806,3.7724,1.3446;1.6371,3.3052,2.2608;1.5454,-3.1772,1.0353;-2.3903,.8582,-.6882;3.6234,-3.9619,-.052;5.2337,-2.3196,-.9922;-4.1577,-2.0422,.8841;-6.7374,1.0968,-1.9632;-6.5813,-2.397,.5545;-7.9012,-.8397,-.8643;2.6717,.8868,.2446; 0.3824746 0.0812455 0.0774952 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= 690 RedAO= T EigKep= 1.09D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.53D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.47168050974 -1393.47168050977 -0.000000000025 -1393.47168051 2 1.388285865679e+03 -8.155964890359e+03 2.929469033278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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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1.12051 1.12581 1.13415 1.15692 1.16177 1.17148 1.17793 1.18710 1.19996 1.22409 1.22918 1.23869 1.25502 1.26271 1.27370 1.28001 1.29961 1.30696 1.32041 1.32723 1.33580 1.35104 1.36036 1.36652 1.37318 1.39096 1.40853 1.41177 1.41289 1.41970 1.42944 1.43080 1.43922 1.44125 1.44994 1.45932 1.46509 1.46977 1.47203 1.48121 1.48559 1.49369 1.49971 1.50104 1.50961 1.51853 1.52453 1.52804 1.53450 1.53601 1.54360 1.55068 1.55261 1.55502 1.56053 1.56369 1.56649 1.57460 1.57971 1.58625 1.58823 1.59282 1.60979 1.61734 1.62052 1.62815 1.64286 1.65363 1.65861 1.65942 1.67880 1.68799 1.69769 1.69890 1.71067 1.71420 1.71959 1.72621 1.72672 1.73866 1.74628 1.75317 1.76192 1.76844 1.78968 1.79599 1.81962 1.82607 1.82962 1.83637 1.84156 1.84568 1.86727 1.87442 1.87913 1.88244 1.88580 1.89463 1.90304 1.91083 1.91836 1.92548 1.92650 1.93161 1.94905 1.95635 1.95934 1.96166 1.97503 1.97911 1.99206 2.00129 2.01619 2.02793 2.03296 2.03533 2.04551 2.04755 2.05290 2.07013 2.07831 2.08492 2.09965 2.12125 2.12782 2.13549 2.14387 2.14855 2.16269 2.17103 2.17487 2.19737 2.22200 2.22818 2.24098 2.25280 2.27091 2.28176 2.29867 2.30501 2.33338 2.34116 2.35830 2.38534 2.39391 2.40584 2.41009 2.42378 2.43637 2.44162 2.44682 2.46602 2.47047 2.48834 2.51175 2.52144 2.54722 2.56276 2.56733 2.57222 2.58033 2.59335 2.61010 2.62658 2.64104 2.65189 2.65582 2.67189 2.68628 2.68858 2.69576 2.70690 2.72063 2.73408 2.74044 2.74317 2.75341 2.76333 2.76738 2.77171 2.78712 2.79079 2.80355 2.81074 2.81163 2.81710 2.82374 2.83493 2.84327 2.85094 2.85881 2.86717 2.87457 2.88234 2.88759 2.89969 2.90260 2.90813 2.91478 2.92179 2.93877 2.93919 2.95805 2.96756 2.97587 2.99653 3.00980 3.03107 3.03611 3.04416 3.05454 3.07349 3.10643 3.11765 3.15346 3.16935 3.18515 3.19808 3.23537 3.25504 3.29554 3.34046 3.34392 3.35261 3.36370 3.37732 3.38444 3.39702 3.44432 3.46566 3.49568 3.50636 3.51530 3.52292 3.53003 3.57001 3.58233 3.60140 3.63415 3.65928 3.71223 3.72645 3.73469 3.74247 3.75068 3.75669 3.76109 3.76781 3.77941 3.78059 3.78400 3.78817 3.81377 3.85712 3.90344 3.91024 3.91871 3.92344 3.93698 3.94874 3.96225 3.97370 3.98960 4.01194 4.03710 4.04471 4.09228 4.10229 4.10657 4.11155 4.14140 4.15816 4.16931 4.18460 4.20932 4.25008 4.30968 4.43699 4.69718 4.80908 4.84100 4.84250 4.89882 4.90877 4.91143 4.93360 4.96483 5.08266 5.09977 5.14909 5.28585 5.33015 5.79292 5.80966 6.32662 6.33213 6.35239 6.36466 6.38819 6.39243 6.41784 6.46319 6.47989 6.72689 6.74087 6.75743 23.49682 23.56719 23.62083 23.79596 23.85968 23.88624 23.90584 23.91332 23.92893 23.93682 23.95263 23.96137 23.96881 24.04451 24.06275 24.07363 24.08978 24.16678 24.18531 35.55745 35.64685 50.02586 50.03992 66.75350 66.76582 66.80737 66.81439 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 42 43 F F F F 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 H -0.115793 -0.117572 -0.063289 -0.175899 -0.332979 -0.287231 -0.018995 -0.034127 0.526786 -0.228019 -0.680127 0.122163 -0.180477 -0.539163 -0.202619 -0.576136 0.299574 -0.111279 -0.498871 -0.158964 0.881385 0.942686 -0.900750 0.113054 0.196873 -0.414246 -0.158263 0.179841 0.221174 0.170724 0.169522 0.159723 0.191384 0.158958 0.130044 0.314969 0.137218 0.146911 0.172105 0.136657 0.128781 0.131973 0.162292 -0.00000 -0.3132 -1.7731 3.1506 3.6289 -155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252 -1.7045 1.7303 -0.0258 -4.8194 7.7549 9.4252 -149.2329 14.0160 -5.0103 59.5288 -46.9043 -17.4398 22.7301 27.4203 11.7818 14.7441 -12967.1272 -2090.3787 -1350.9776 -36.4452 196.4237 -19.6834 19.1443 -56.3266 1.8206 -2536.8320 -2571.3052 -586.4378 -15.0195 -60.1254 -2.6654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-05-04T00:00:00.000 0 Wavefunction tetflupyrolimet CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4716805 RMSD=1.854e-09 Dipole=0.1336678,-0.9701804,-1.0388512 Quadrupole=-1.3629984,-1.991845,3.3548434,4.9035866,4.7185235,-6.4780787 PG=C01 [X(C19H16F4N2O2)] 0 -4.929773479 1.5671711677 -0.1133231259 0 -6.2296445403 0.152244288 0.9125169229 0 -4.6292683685 1.1448062105 1.9969202125 0 4.2446604379 1.9453297009 1.2800224533 0 0.898095595 2.1883705565 -0.3233814958 0 2.0246436318 -1.9104214667 -0.8286160782 0 -0.3819704409 1.2731477924 -2.0081701103 0 2.7385146504 0.0224858533 0.1841599839 0 -0.6207099741 -0.9722775424 -1.2555171669 0 0.376921631 -0.203807447 -0.359019025 0 -0.801610335 -0.0400596788 -2.4821719152 0 0.3444020772 1.2408137807 -0.8636723612 0 -1.9165807031 -1.270958396 -0.5294489826 0 1.8045704552 -0.7975963362 -0.3809791482 0 -0.5216159321 2.463857787 -2.8234688329 0 -2.8303666253 -0.2554831444 -0.2313510159 0 -2.2070249822 -2.5738662892 -0.1152401165 0 -4.0066687863 -0.5447782288 0.4558750907 0 -3.3832313131 -2.8606271782 0.5759764606 0 -4.2907836108 -1.847072195 0.8666164714 0 4.1078237256 -0.2331186517 0.3739366902 0 -4.9490446204 0.5739709337 0.8072446888 0 4.8760037863 0.7863393432 0.9506661791 0 4.7642577592 -1.4258981545 0.0417457568 0 6.2280478647 0.6638161372 1.1974005509 0 6.1298432233 -1.563021835 0.2868024586 0 6.8663384723 -0.5296527694 0.8600103298 0 -0.1637403994 -1.9108276841 -1.5655114709 0 0.0624712742 -0.1959003113 0.6881544277 0 -0.1741489331 -0.3585322905 -3.3232425202 0 -1.8384079167 -0.0076745232 -2.8268435099 0 0.0363203034 2.3593126376 -3.7603917307 0 -0.1263575158 3.3111600796 -2.2644563362 0 -1.5749251211 2.64012718 -3.058324027 0 -1.505039864 -3.3704015272 -0.3377872787 0 2.4208676074 0.9602100312 0.422479964 0 -3.5943298585 -3.8778546771 0.8842384201 0 -5.2106573777 -2.0612546947 1.3954553241 0 4.1982166718 -2.2279778109 -0.4047843962 0 6.756274115 1.4955988462 1.6461948115 0 6.6180607837 -2.493475242 0.0220969823 0 7.9271842025 -0.6446606542 1.0459651945 0 -2.6321196072 0.7647304187 -0.5385093669 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9298,1.5672,-.1133;-6.2296,.1522,.9125;-4.6293,1.1448,1.9969;4.2447,1.9453,1.28;.8981,2.1884,-.3234;2.0246,-1.9104,-.8286;-.382,1.2731,-2.0082;2.7385,.0225,.1842;-.6207,-.9723,-1.2555;.3769,-.2038,-.359;-.8016,-.0401,-2.4822;.3444,1.2408,-.8637;-1.9166,-1.271,-.5294;1.8046,-.7976,-.381;-.5216,2.4639,-2.8235;-2.8304,-.2555,-.2314;-2.207,-2.5739,-.1152;-4.0067,-.5448,.4559;-3.3832,-2.8606,.576;-4.2908,-1.8471,.8666;4.1078,-.2331,.3739;-4.949,.574,.8072;4.876,.7863,.9507;4.7643,-1.4259,.0417;6.228,.6638,1.1974;6.1298,-1.563,.2868;6.8663,-.5297,.86;-.1637,-1.9108,-1.5655;.0625,-.1959,.6882;-.1741,-.3585,-3.3232;-1.8384,-.0077,-2.8268;.0363,2.3593,-3.7604;-.1264,3.3112,-2.2645;-1.5749,2.6401,-3.0583;-1.505,-3.3704,-.3378;2.4209,.9602,.4225;-3.5943,-3.8779,.8842;-5.2107,-2.0613,1.3955;4.1982,-2.228,-.4048;6.7563,1.4956,1.6462;6.6181,-2.4935,.0221;7.9272,-.6447,1.046;-2.6321,.7647,-.5385; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 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 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 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 1 6.7500000 6.7500000 6.7500000 6.7500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 690 A 690 1100 717 98 98 2444.7840966543 43 43 43 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 -0.0457857624 0.000000 2.178080 0.000000 2.172975 2.173088 0.000000 9.287338 10.633028 8.938758 0.000000 5.864646 7.515180 6.084783 3.718799 0.000000 7.808278 8.684435 7.848096 4.923581 4.280709 0.000000 4.935525 6.631902 5.839243 5.715746 2.305366 4.161520 0.000000 7.827975 8.998623 7.670067 2.677073 2.887178 2.295966 4.013464 0.000000 5.130442 6.117603 5.579331 6.213954 3.628408 2.839059 2.380214 3.787693 0.000000 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4.818814 7.744893 7.337258 9.039533 8.695224 9.467733 2.831512 4.000498 1.771799 0.000000 6.212140 8.122164 7.509287 6.579307 3.547523 5.547916 2.103569 5.321851 4.219666 4.272579 2.844813 3.120407 5.237526 4.951082 1.095467 5.244919 6.531155 6.523527 7.599026 7.604387 6.355353 6.993183 6.934757 7.151046 8.111221 8.300332 8.737470 4.805374 5.130240 2.760811 3.160498 0.000000 5.544518 7.571131 6.567239 5.790908 2.465346 5.826951 2.069907 5.001859 4.428338 4.029762 3.425499 2.543648 5.216412 4.915063 1.089333 4.915905 6.601655 6.109442 7.534338 7.331673 6.119748 6.339232 6.460290 7.188630 7.705281 8.331063 8.568076 5.268688 4.588359 3.819680 3.776514 1.780534 0.000000 4.591217 6.604813 6.092659 7.291884 3.714812 6.215785 2.096329 5.997625 4.148507 4.379945 2.848398 3.233944 4.669960 5.514264 1.093475 4.237035 6.020550 5.329784 6.836403 6.551031 7.233919 5.531393 7.818121 8.144215 9.105130 9.392539 9.831367 4.993107 4.975964 3.320288 2.670929 1.779850 1.782936 0.000000 6.013219 6.024465 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2.686184 7.654412 7.735758 9.029182 9.103382 9.687724 3.782359 3.112609 3.880474 2.542255 4.477029 3.967624 3.314248 4.290678 5.147270 4.950117 4.286638 7.458397 9.666904 9.823239 10.770136 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9647,1.5627,-.3792;6.2557,-.0563,-1.0545;4.6446,.6551,-2.3274;-4.2227,1.6162,-1.7368;-.8614,2.2252,-.2673;-1.9804,-1.6371,1.2009;.4351,1.7311,1.5739;-2.7051,.0036,-.2325;.6682,-.6289,1.3698;-.3383,-.092,.3267;.8601,.566,2.3403;-.302,1.4309,.4761;1.9574,-1.0925,.7226;-1.7653,-.6615,.5014;.5817,3.0802,2.084;2.8677,-.1774,.1849;2.2448,-2.4568,.6247;4.0376,-.6224,-.4256;3.4146,-2.9003,.0096;4.3187,-1.9853,-.5203;-4.0759,-.2874,-.3439;4.9759,.3804,-1.0397;-4.8502,.5686,-1.1376;-4.7284,-1.3671,.2663;-6.2044,.3934,-1.3358;-6.0962,-1.556,.0733;-6.8387,-.6858,-.7206;.2148,-1.4671,1.8966;-.0337,-.3317,-.6957;.2408,.4559,3.2385;1.9001,.6771,2.6579;.0327,3.2005,3.0243;.1806,3.7724,1.3446;1.6371,3.3052,2.2608;1.5454,-3.1772,1.0353;-2.3903,.8582,-.6882;3.6234,-3.9619,-.052;5.2337,-2.3196,-.9922;-4.1577,-2.0422,.8841;-6.7374,1.0968,-1.9632;-6.5813,-2.397,.5545;-7.9012,-.8397,-.8643;2.6717,.8868,.2446; 0.3824746 0.0812455 0.0774952 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= 690 RedAO= T EigKep= 1.09D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.53D-07 NBFU= 687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.47168050974 -1393.47168050963 0.000000000114 -1393.47168051 2 1.388285865679e+03 -8.155964890359e+03 2.929469033278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6666 265.68 0.0027 0.000 98 99 0.70579 -1393.30018509 2 Singlet-A 4.8329 256.54 0.1367 0.000 97 101 -0.11355 98 100 0.63391 98 101 -0.20580 98 102 0.14706 3 Singlet-A 4.9186 252.07 0.0655 0.000 97 100 -0.11395 97 101 0.22144 98 100 0.30167 98 101 0.47546 98 102 -0.31095 4 Singlet-A 5.0993 243.14 0.2305 0.000 94 101 -0.10902 97 100 0.13861 97 101 -0.29679 98 101 0.44053 98 102 0.40439 5 Singlet-A 5.1398 241.23 0.0095 0.000 93 100 -0.31981 93 101 -0.13102 94 99 0.10190 95 99 0.37415 95 100 0.12879 96 99 0.42105 6 Singlet-A 5.1893 238.92 0.0096 0.000 92 101 0.18526 94 99 0.10018 94 100 -0.28262 94 101 0.51436 94 110 0.10321 95 101 0.11630 96 99 -0.10410 7 Singlet-A 5.3491 231.79 0.0041 0.000 93 100 0.10167 95 99 -0.41124 95 100 -0.10048 96 99 0.50749 96 100 0.11089 97 99 0.13511 8 Singlet-A 5.4274 228.44 0.0003 0.000 96 99 -0.11028 97 99 0.68987 9 Singlet-A 5.4686 226.72 0.0036 0.000 92 100 0.13465 92 104 0.10356 94 99 -0.12197 94 100 -0.16440 94 104 -0.10038 95 100 0.36771 95 101 -0.18774 95 103 -0.12543 95 104 0.14202 96 100 -0.36377 10 Singlet-A 5.5334 224.07 0.0171 0.000 92 100 0.11982 92 101 -0.10153 94 100 -0.15303 95 100 0.12946 95 101 -0.23973 95 104 0.10891 96 100 0.55197 PT19654.400S Thu May 4 16:52:29 2023 -24.72111 -24.72110 -24.71599 -24.69965 -19.11624 -19.11281 -14.37008 -14.36727 -10.43852 -10.30198 -10.29373 -10.26797 -10.23922 -10.23527 -10.22087 -10.22042 -10.21638 -10.21323 -10.21255 -10.20693 -10.20633 -10.20346 -10.20258 -10.19089 -10.18745 -10.18516 -10.18448 -1.32520 -1.23945 -1.23759 -1.23425 -1.07211 -1.06321 -0.97812 -0.96190 -0.89945 -0.87088 -0.84572 -0.80530 -0.78715 -0.76946 -0.76251 -0.74513 -0.72752 -0.71829 -0.67781 -0.65461 -0.64821 -0.63339 -0.61957 -0.60348 -0.59965 -0.59063 -0.58024 -0.57554 -0.56622 -0.53877 -0.52811 -0.52515 -0.51916 -0.50529 -0.49350 -0.48841 -0.48709 -0.48255 -0.48135 -0.47806 -0.47574 -0.46797 -0.45719 -0.44938 -0.44699 -0.44585 -0.43986 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0.26947 0.27036 0.27419 0.27605 0.28108 0.28314 0.28819 0.28873 0.29364 0.29976 0.30165 0.30268 0.30698 0.31006 0.31676 0.31969 0.32287 0.32734 0.33131 0.33216 0.33464 0.34318 0.34531 0.34714 0.35298 0.35498 0.35818 0.35918 0.36663 0.36924 0.37462 0.37829 0.37869 0.38269 0.38396 0.38531 0.39072 0.39595 0.40176 0.40438 0.40847 0.41115 0.41935 0.42041 0.42653 0.42946 0.43754 0.44746 0.45240 0.46394 0.46734 0.47015 0.48090 0.48650 0.48729 0.49517 0.50050 0.50193 0.51379 0.51729 0.51965 0.52726 0.52850 0.53145 0.53586 0.53743 0.54762 0.55199 0.55692 0.55908 0.56635 0.56692 0.57448 0.57574 0.58442 0.58712 0.59293 0.60418 0.60471 0.61141 0.61264 0.61946 0.62935 0.63089 0.63949 0.64151 0.64255 0.64963 0.65208 0.66117 0.66422 0.66490 0.67111 0.67581 0.67994 0.68461 0.69047 0.69456 0.70104 0.70287 0.70880 0.71531 0.72076 0.72564 0.72886 0.73031 0.73333 0.74215 0.74582 0.75104 0.75578 0.75719 0.76444 0.76638 0.77598 0.77789 0.78818 0.79208 0.80023 0.81605 0.82531 0.82906 0.83188 0.83565 0.84188 0.84511 0.85801 0.86043 0.87040 0.88247 0.88850 0.89393 0.90874 0.91648 0.92113 0.92708 0.93514 0.94445 0.94770 0.96368 0.97361 0.97756 0.99003 0.99730 1.00380 1.01225 1.01546 1.02230 1.03327 1.03627 1.04113 1.04694 1.06109 1.07220 1.07657 1.08577 1.09363 1.10536 1.10918 1.12051 1.12581 1.13415 1.15692 1.16177 1.17148 1.17793 1.18710 1.19996 1.22409 1.22918 1.23869 1.25502 1.26271 1.27370 1.28001 1.29961 1.30696 1.32041 1.32723 1.33580 1.35104 1.36036 1.36652 1.37318 1.39096 1.40853 1.41177 1.41289 1.41970 1.42944 1.43080 1.43922 1.44125 1.44994 1.45932 1.46509 1.46977 1.47203 1.48121 1.48559 1.49369 1.49971 1.50104 1.50961 1.51853 1.52453 1.52804 1.53450 1.53601 1.54360 1.55068 1.55261 1.55502 1.56053 1.56369 1.56649 1.57460 1.57971 1.58625 1.58823 1.59282 1.60979 1.61734 1.62052 1.62815 1.64286 1.65363 1.65861 1.65942 1.67880 1.68799 1.69769 1.69890 1.71067 1.71420 1.71959 1.72621 1.72672 1.73866 1.74628 1.75317 1.76192 1.76844 1.78968 1.79599 1.81962 1.82607 1.82962 1.83637 1.84156 1.84568 1.86727 1.87442 1.87913 1.88244 1.88580 1.89463 1.90304 1.91083 1.91836 1.92548 1.92650 1.93161 1.94905 1.95635 1.95934 1.96166 1.97503 1.97911 1.99206 2.00129 2.01619 2.02793 2.03296 2.03533 2.04551 2.04755 2.05290 2.07013 2.07831 2.08492 2.09965 2.12125 2.12782 2.13549 2.14387 2.14855 2.16269 2.17103 2.17487 2.19737 2.22200 2.22818 2.24098 2.25280 2.27091 2.28176 2.29867 2.30501 2.33338 2.34116 2.35830 2.38534 2.39391 2.40584 2.41009 2.42378 2.43637 2.44162 2.44682 2.46602 2.47047 2.48834 2.51175 2.52144 2.54722 2.56276 2.56733 2.57222 2.58033 2.59335 2.61010 2.62658 2.64104 2.65189 2.65582 2.67189 2.68628 2.68858 2.69576 2.70690 2.72063 2.73408 2.74044 2.74317 2.75341 2.76333 2.76738 2.77171 2.78712 2.79079 2.80355 2.81074 2.81163 2.81710 2.82374 2.83493 2.84327 2.85094 2.85881 2.86717 2.87457 2.88234 2.88759 2.89969 2.90260 2.90813 2.91478 2.92179 2.93877 2.93919 2.95805 2.96756 2.97587 2.99653 3.00980 3.03107 3.03611 3.04416 3.05454 3.07349 3.10643 3.11765 3.15346 3.16935 3.18515 3.19808 3.23537 3.25504 3.29554 3.34046 3.34392 3.35261 3.36370 3.37732 3.38444 3.39702 3.44432 3.46566 3.49568 3.50636 3.51530 3.52292 3.53003 3.57001 3.58233 3.60140 3.63415 3.65928 3.71223 3.72645 3.73469 3.74247 3.75068 3.75669 3.76109 3.76781 3.77941 3.78059 3.78400 3.78817 3.81377 3.85712 3.90344 3.91024 3.91871 3.92344 3.93698 3.94874 3.96225 3.97370 3.98960 4.01194 4.03710 4.04471 4.09228 4.10229 4.10657 4.11155 4.14140 4.15816 4.16931 4.18460 4.20932 4.25008 4.30968 4.43699 4.69718 4.80908 4.84100 4.84250 4.89882 4.90877 4.91143 4.93360 4.96483 5.08266 5.09977 5.14909 5.28585 5.33015 5.79292 5.80966 6.32662 6.33213 6.35239 6.36466 6.38819 6.39243 6.41784 6.46319 6.47989 6.72689 6.74087 6.75743 23.49682 23.56719 23.62083 23.79596 23.85968 23.88624 23.90584 23.91332 23.92893 23.93682 23.95263 23.96137 23.96881 24.04451 24.06275 24.07363 24.08978 24.16678 24.18531 35.55745 35.64685 50.02586 50.03992 66.75350 66.76582 66.80737 66.81439 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 42 43 F F F F 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 H -0.115793 -0.117572 -0.063289 -0.175899 -0.332979 -0.287231 -0.018995 -0.034127 0.526786 -0.228019 -0.680127 0.122163 -0.180477 -0.539163 -0.202619 -0.576136 0.299574 -0.111279 -0.498871 -0.158964 0.881385 0.942686 -0.900750 0.113054 0.196873 -0.414246 -0.158262 0.179841 0.221174 0.170724 0.169522 0.159723 0.191384 0.158958 0.130044 0.314969 0.137218 0.146911 0.172105 0.136657 0.128781 0.131973 0.162292 -0.00000 -0.3132 -1.7731 3.1506 3.6289 -155.9951 -152.5603 -154.3164 -4.8194 7.7549 9.4252 -1.7045 1.7303 -0.0258 -4.8194 7.7549 9.4252 -149.2329 14.0160 -5.0103 59.5288 -46.9043 -17.4398 22.7301 27.4203 11.7818 14.7441 -12967.1272 -2090.3787 -1350.9776 -36.4452 196.4237 -19.6834 19.1443 -56.3266 1.8206 -2536.8320 -2571.3052 -586.4378 -15.0195 -60.1254 -2.6654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-05-04T00:00:00.000 0 Electronic spectrum tetflupyrolimet CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4716805 RMSD=1.857e-09 PG=C01 [X(C19H16F4N2O2)] 0 -4.929773479 1.5671711677 -0.1133231259 0 -6.2296445403 0.152244288 0.9125169229 0 -4.6292683685 1.1448062105 1.9969202125 0 4.2446604379 1.9453297009 1.2800224533 0 0.898095595 2.1883705565 -0.3233814958 0 2.0246436318 -1.9104214667 -0.8286160782 0 -0.3819704409 1.2731477924 -2.0081701103 0 2.7385146504 0.0224858533 0.1841599839 0 -0.6207099741 -0.9722775424 -1.2555171669 0 0.376921631 -0.203807447 -0.359019025 0 -0.801610335 -0.0400596788 -2.4821719152 0 0.3444020772 1.2408137807 -0.8636723612 0 -1.9165807031 -1.270958396 -0.5294489826 0 1.8045704552 -0.7975963362 -0.3809791482 0 -0.5216159321 2.463857787 -2.8234688329 0 -2.8303666253 -0.2554831444 -0.2313510159 0 -2.2070249822 -2.5738662892 -0.1152401165 0 -4.0066687863 -0.5447782288 0.4558750907 0 -3.3832313131 -2.8606271782 0.5759764606 0 -4.2907836108 -1.847072195 0.8666164714 0 4.1078237256 -0.2331186517 0.3739366902 0 -4.9490446204 0.5739709337 0.8072446888 0 4.8760037863 0.7863393432 0.9506661791 0 4.7642577592 -1.4258981545 0.0417457568 0 6.2280478647 0.6638161372 1.1974005509 0 6.1298432233 -1.563021835 0.2868024586 0 6.8663384723 -0.5296527694 0.8600103298 0 -0.1637403994 -1.9108276841 -1.5655114709 0 0.0624712742 -0.1959003113 0.6881544277 0 -0.1741489331 -0.3585322905 -3.3232425202 0 -1.8384079167 -0.0076745232 -2.8268435099 0 0.0363203034 2.3593126376 -3.7603917307 0 -0.1263575158 3.3111600796 -2.2644563362 0 -1.5749251211 2.64012718 -3.058324027 0 -1.505039864 -3.3704015272 -0.3377872787 0 2.4208676074 0.9602100312 0.422479964 0 -3.5943298585 -3.8778546771 0.8842384201 0 -5.2106573777 -2.0612546947 1.3954553241 0 4.1982166718 -2.2279778109 -0.4047843962 0 6.756274115 1.4955988462 1.6461948115 0 6.6180607837 -2.493475242 0.0220969823 0 7.9271842025 -0.6446606542 1.0459651945 0 -2.6321196072 0.7647304187 -0.5385093669 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9298,1.5672,-.1133;-6.2296,.1522,.9125;-4.6293,1.1448,1.9969;4.2447,1.9453,1.28;.8981,2.1884,-.3234;2.0246,-1.9104,-.8286;-.382,1.2731,-2.0082;2.7385,.0225,.1842;-.6207,-.9723,-1.2555;.3769,-.2038,-.359;-.8016,-.0401,-2.4822;.3444,1.2408,-.8637;-1.9166,-1.271,-.5294;1.8046,-.7976,-.381;-.5216,2.4639,-2.8235;-2.8304,-.2555,-.2314;-2.207,-2.5739,-.1152;-4.0067,-.5448,.4559;-3.3832,-2.8606,.576;-4.2908,-1.8471,.8666;4.1078,-.2331,.3739;-4.949,.574,.8072;4.876,.7863,.9507;4.7643,-1.4259,.0417;6.228,.6638,1.1974;6.1298,-1.563,.2868;6.8663,-.5297,.86;-.1637,-1.9108,-1.5655;.0625,-.1959,.6882;-.1741,-.3585,-3.3232;-1.8384,-.0077,-2.8268;.0363,2.3593,-3.7604;-.1264,3.3112,-2.2645;-1.5749,2.6401,-3.0583;-1.505,-3.3704,-.3378;2.4209,.9602,.4225;-3.5943,-3.8779,.8842;-5.2107,-2.0613,1.3955;4.1982,-2.228,-.4048;6.7563,1.4956,1.6462;6.6181,-2.4935,.0221;7.9272,-.6447,1.046;-2.6321,.7647,-.5385; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 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 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 1 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 1 6.7500000 6.7500000 6.7500000 6.7500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1359 A 1197 A 1197 1742 1359 98 98 2444.7840966543 43 43 43 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 -0.0457857624 0.000000 2.178080 0.000000 2.172975 2.173088 0.000000 9.287338 10.633028 8.938758 0.000000 5.864646 7.515180 6.084783 3.718799 0.000000 7.808278 8.684435 7.848096 4.923581 4.280709 0.000000 4.935525 6.631902 5.839243 5.715746 2.305366 4.161520 0.000000 7.827975 8.998623 7.670067 2.677073 2.887178 2.295966 4.013464 0.000000 5.130442 6.117603 5.579331 6.213954 3.628408 2.839059 2.380214 3.787693 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9647,1.5627,-.3792;6.2557,-.0563,-1.0545;4.6446,.6551,-2.3274;-4.2227,1.6162,-1.7368;-.8614,2.2252,-.2673;-1.9804,-1.6371,1.2009;.4351,1.7311,1.5739;-2.7051,.0036,-.2325;.6682,-.6289,1.3698;-.3383,-.092,.3267;.8601,.566,2.3403;-.302,1.4309,.4761;1.9574,-1.0925,.7226;-1.7653,-.6615,.5014;.5817,3.0802,2.084;2.8677,-.1774,.1849;2.2448,-2.4568,.6247;4.0376,-.6224,-.4256;3.4146,-2.9003,.0096;4.3187,-1.9853,-.5203;-4.0759,-.2874,-.3439;4.9759,.3804,-1.0397;-4.8502,.5686,-1.1376;-4.7284,-1.3671,.2663;-6.2044,.3934,-1.3358;-6.0962,-1.556,.0733;-6.8387,-.6858,-.7206;.2148,-1.4671,1.8966;-.0337,-.3317,-.6957;.2408,.4559,3.2385;1.9001,.6771,2.6579;.0327,3.2005,3.0243;.1806,3.7724,1.3446;1.6371,3.3052,2.2608;1.5454,-3.1772,1.0353;-2.3903,.8582,-.6882;3.6234,-3.9619,-.052;5.2337,-2.3196,-.9922;-4.1577,-2.0422,.8841;-6.7374,1.0968,-1.9632;-6.5813,-2.397,.5545;-7.9012,-.8397,-.8643;2.6717,.8868,.2446; 0.3824746 0.0812455 0.0774952 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= 1197 RedAO= T EigKep= 1.02D-06 NBF= 1197 NBsUse= 1192 1.00D-06 EigRej= 9.18D-07 NBFU= 1192 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= 1323 1323 1323 1323 1323 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.47625824785 -1393.51976285427 -0.043504606415 -1393.56331908909 -0.043556234823 -1393.56400811618 -0.000689027093 -1393.56409592208 -0.000087805900 -1393.56410694905 -0.000011026965 -1393.56410827157 -0.000001322525 -1393.56410833482 -0.000000063245 -1393.56410835556 -0.000000020736 -1393.56410835629 -0.000000000731 -1393.56410835630 -0.000000000014 -1393.56410835653 -0.000000000234 -1393.56410836 12 1.387828950341e+03 -8.156118042033e+03 2.929986672443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904004 LenY= 11319055764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.00038 0.00531 0.00808 0.01380 0.01683 0.02310 0.02536 0.02728 0.03358 0.03702 0.03859 0.04367 0.04758 0.04964 0.05312 0.05770 0.06121 0.06480 0.06880 0.06993 0.07422 0.08232 0.08341 0.08725 0.08851 0.09393 0.09522 0.09763 0.09977 0.10433 0.10888 0.11054 0.11189 0.11811 0.12025 0.12332 0.12577 0.12699 0.13020 0.13226 0.13333 0.13579 0.14037 0.14202 0.14697 0.14982 0.15109 0.15340 0.15725 0.15983 0.16107 0.16193 0.16413 0.16823 0.16967 0.17290 0.17610 0.17725 0.17981 0.18270 0.18554 0.18830 0.19061 0.19303 0.19607 0.19762 0.20217 0.20245 0.20461 0.20558 0.21000 0.21059 0.21278 0.21497 0.21688 0.21715 0.22209 0.22434 0.22842 0.22957 0.23242 0.23363 0.23906 0.24004 0.24330 0.24506 0.24777 0.25184 0.25275 0.25994 0.26100 0.26469 0.26518 0.26752 0.27139 0.27494 0.27672 0.28000 0.28475 0.28651 0.28984 0.29191 0.29449 0.29674 0.30227 0.30691 0.31078 0.31296 0.31645 0.31851 0.31994 0.32291 0.32542 0.32823 0.33001 0.33215 0.33669 0.33936 0.34774 0.34838 0.35296 0.35370 0.35659 0.35993 0.36366 0.36602 0.37090 0.37202 0.37556 0.37719 0.38027 0.38271 0.38394 0.38839 0.39061 0.39465 0.39520 0.39799 0.40145 0.40726 0.40922 0.41208 0.41682 0.42075 0.42342 0.42909 0.43150 0.43379 0.43839 0.44051 0.44307 0.45154 0.45400 0.45438 0.45567 0.46128 0.46372 0.46641 0.46758 0.47231 0.47656 0.47888 0.48106 0.48421 0.48930 0.49316 0.49607 0.49996 0.50716 0.51002 0.51337 0.52031 0.52511 0.52890 0.53119 0.53294 0.53667 0.53848 0.53944 0.54235 0.54490 0.54598 0.55431 0.55762 0.56085 0.56285 0.56482 0.56644 0.56776 0.57132 0.57441 0.57735 0.57950 0.58491 0.58821 0.59301 0.59627 0.59943 0.60299 0.60448 0.61038 0.61190 0.61564 0.62034 0.62524 0.62921 0.63293 0.63521 0.64269 0.64442 0.64741 0.65093 0.65318 0.65885 0.66232 0.66395 0.66817 0.67013 0.67479 0.67991 0.68435 0.69067 0.69170 0.69600 0.70146 0.70359 0.70607 0.71053 0.71305 0.72240 0.72404 0.72995 0.73201 0.73387 0.73807 0.74128 0.74682 0.74999 0.75224 0.75832 0.76487 0.76884 0.77242 0.77514 0.78040 0.78319 0.78942 0.79355 0.79477 0.80337 0.80557 0.80883 0.81542 0.82162 0.82479 0.82764 0.83433 0.83882 0.85258 0.85465 0.86217 0.86468 0.86974 0.87361 0.87923 0.88229 0.89219 0.89615 0.90731 0.90982 0.91136 0.91815 0.92234 0.93171 0.93721 0.93952 0.94891 0.95881 0.96569 0.96737 0.97018 0.97693 0.98470 0.99218 1.00238 1.00451 1.00853 1.01053 1.01885 1.02322 1.03191 1.03956 1.05096 1.05602 1.06155 1.06812 1.06971 1.08035 1.08115 1.08387 1.08894 1.09520 1.09676 1.10490 1.10844 1.11129 1.11391 1.11795 1.12344 1.12698 1.13005 1.13109 1.14109 1.14567 1.15011 1.15278 1.15671 1.16244 1.16820 1.16926 1.17563 1.17750 1.18024 1.18814 1.19173 1.19561 1.19818 1.20631 1.20880 1.21071 1.22055 1.22245 1.22899 1.23037 1.23561 1.23763 1.24081 1.24309 1.24646 1.25372 1.25573 1.25881 1.26445 1.26670 1.27377 1.27574 1.28003 1.28473 1.29030 1.29227 1.29488 1.30147 1.30515 1.30680 1.30766 1.31181 1.31348 1.32222 1.32508 1.32883 1.33156 1.33517 1.33957 1.34170 1.34487 1.34567 1.34951 1.35514 1.35838 1.36723 1.36950 1.37425 1.37562 1.38130 1.38408 1.38552 1.39254 1.39482 1.40344 1.40442 1.40708 1.41304 1.41544 1.42415 1.42634 1.42893 1.43155 1.43357 1.43830 1.44426 1.45078 1.45526 1.45697 1.45853 1.46552 1.46954 1.47385 1.47876 1.48235 1.48258 1.48869 1.48929 1.49608 1.49786 1.49928 1.50058 1.51378 1.51602 1.52325 1.52388 1.53457 1.53655 1.54120 1.55164 1.55197 1.55684 1.56935 1.57041 1.57923 1.58604 1.58939 1.59462 1.59596 1.59944 1.60724 1.61185 1.61992 1.62896 1.63760 1.64571 1.65202 1.65608 1.66541 1.67101 1.67546 1.69106 1.69464 1.70107 1.70708 1.71257 1.72030 1.72653 1.73260 1.73586 1.74456 1.75181 1.75525 1.76749 1.77090 1.77856 1.79219 1.79324 1.80208 1.80654 1.82348 1.82883 1.83199 1.84554 1.85121 1.85413 1.86474 1.87043 1.88306 1.88743 1.89205 1.89668 1.89711 1.91469 1.91776 1.93008 1.93205 1.94151 1.95457 1.95623 1.96011 1.97041 1.97929 1.98643 1.98959 1.99276 1.99865 2.00545 2.00830 2.01246 2.01469 2.03064 2.03286 2.04109 2.04418 2.05377 2.07470 2.07898 2.08227 2.09444 2.09668 2.10835 2.11714 2.12598 2.13824 2.14637 2.15441 2.15799 2.17081 2.18127 2.19568 2.20949 2.21440 2.22079 2.22933 2.23806 2.24861 2.26310 2.27299 2.28654 2.30427 2.32236 2.32869 2.33140 2.33854 2.34775 2.34968 2.36279 2.37466 2.38239 2.38596 2.39779 2.40787 2.43274 2.44411 2.45411 2.46823 2.47640 2.48168 2.49144 2.51270 2.51418 2.53248 2.53628 2.54854 2.55028 2.56819 2.57429 2.57933 2.58979 2.60432 2.60616 2.61790 2.62602 2.63291 2.64315 2.66775 2.69204 2.69442 2.70174 2.70647 2.71660 2.72396 2.74089 2.75478 2.75916 2.76343 2.76982 2.77906 2.78130 2.79308 2.79643 2.80865 2.81340 2.81907 2.82603 2.83230 2.83821 2.84711 2.85532 2.85982 2.86365 2.87239 2.87903 2.88023 2.88766 2.89238 2.89648 2.90203 2.90434 2.90893 2.91435 2.91762 2.92451 2.93675 2.94791 2.95030 2.96736 2.97165 2.98711 2.99266 2.99561 2.99971 3.00487 3.00759 3.01666 3.03506 3.04223 3.05475 3.06045 3.07418 3.07941 3.08987 3.09951 3.10431 3.10998 3.11496 3.12673 3.13359 3.15593 3.15966 3.16574 3.17220 3.17738 3.17863 3.19271 3.19884 3.20026 3.20861 3.21554 3.22811 3.23053 3.23431 3.23856 3.24470 3.25901 3.26306 3.26680 3.28121 3.28487 3.29526 3.29814 3.30882 3.31013 3.31558 3.32598 3.33882 3.34255 3.34686 3.35076 3.36991 3.37102 3.37423 3.38249 3.38451 3.39146 3.39287 3.40136 3.40986 3.41418 3.42380 3.43213 3.44270 3.44926 3.46064 3.46465 3.46871 3.48063 3.48549 3.50199 3.50574 3.52363 3.52813 3.52914 3.53963 3.54533 3.55039 3.57075 3.57996 3.58801 3.59034 3.60096 3.61199 3.61893 3.62450 3.63083 3.63747 3.64423 3.64731 3.65050 3.65937 3.68040 3.68431 3.68983 3.69510 3.70400 3.71113 3.72148 3.74343 3.75215 3.76055 3.76407 3.76844 3.76910 3.77659 3.78662 3.80243 3.80768 3.82113 3.82406 3.83549 3.84518 3.85208 3.86943 3.89748 3.90918 3.91377 3.92602 3.94199 3.95584 3.96547 3.97769 3.98902 4.03935 4.04488 4.05019 4.06057 4.07596 4.08627 4.09094 4.10483 4.10981 4.12476 4.13826 4.14307 4.15016 4.15690 4.16614 4.17716 4.18849 4.19286 4.21109 4.21358 4.21539 4.22145 4.23248 4.23626 4.26388 4.27546 4.28234 4.28995 4.29326 4.29642 4.30657 4.31407 4.32301 4.32972 4.33694 4.33768 4.34370 4.35040 4.35324 4.37047 4.38906 4.39203 4.39874 4.40453 4.41601 4.44743 4.44961 4.45664 4.46158 4.46718 4.46860 4.47318 4.48201 4.50636 4.51951 4.53039 4.54401 4.55141 4.55931 4.56538 4.57853 4.60126 4.61130 4.61860 4.62548 4.64214 4.64595 4.64957 4.66189 4.67228 4.67809 4.68274 4.69291 4.69396 4.70201 4.70708 4.71181 4.71343 4.72634 4.72975 4.74136 4.74648 4.75530 4.76690 4.77658 4.78655 4.79375 4.79515 4.80231 4.81702 4.81957 4.83025 4.83221 4.85622 4.86914 4.88465 4.89177 4.89694 4.92317 4.92872 4.93451 4.93827 4.95569 4.96269 4.96475 4.98171 4.99113 5.00306 5.00598 5.03672 5.05990 5.07928 5.09391 5.12488 5.13659 5.15028 5.16505 5.17200 5.18131 5.19110 5.21298 5.22067 5.31444 5.32172 5.34301 5.35967 5.36230 5.41696 5.43687 5.46450 5.49374 5.52603 5.57293 5.61142 5.62305 5.63697 5.64154 5.69007 5.70332 5.71854 5.74264 5.76613 5.77128 5.80361 5.82219 5.83538 5.83966 5.86199 5.89006 5.91241 5.91759 5.94779 5.95786 5.98543 6.02164 6.05353 6.09990 6.14695 6.16825 6.25927 6.32178 6.34524 6.39599 6.40946 6.46095 6.47854 6.48714 6.52583 6.53087 6.53776 6.55418 6.57643 6.59045 6.59335 6.60242 6.61148 6.62475 6.62522 6.63840 6.66874 6.67236 6.68032 6.72328 6.73546 6.73887 6.74854 6.74989 6.75666 6.78395 6.79365 6.83440 6.83889 6.84405 6.85033 6.89166 6.90067 6.91455 6.92113 6.92646 6.99244 7.05098 7.07445 7.08074 7.09882 7.11610 7.13436 7.14542 7.16104 7.17971 7.23034 7.23666 7.23846 7.26450 7.27230 7.27549 7.28068 7.28235 7.29503 7.30597 7.30678 7.32733 7.33918 7.34798 7.35748 7.36133 7.36484 7.36985 7.37732 7.38674 7.42234 7.42526 7.43703 7.44530 7.45246 7.46456 7.46826 7.47360 7.48528 7.49380 7.50897 7.51785 7.53261 7.55056 7.59962 7.60678 7.61964 7.63483 7.63797 7.65150 7.66310 7.66939 7.68414 7.69195 7.71365 7.72433 7.73216 7.75431 7.81218 7.83507 7.84541 7.85392 7.87087 7.90338 7.91724 7.93180 7.93521 7.94969 7.95572 7.96106 7.96623 7.97892 7.98299 8.00445 8.04362 8.05493 8.06419 8.10242 8.11269 8.12135 8.15364 8.18565 8.22120 8.23626 8.28483 8.31138 8.31600 8.32756 8.34495 8.35371 8.41573 8.47246 8.49412 8.49880 8.51430 8.54449 8.76431 8.84798 8.92871 8.98896 9.01986 9.09422 9.13032 9.37571 9.38469 10.37111 10.58045 10.62067 10.63406 10.85282 10.87589 11.27161 11.31654 11.38577 11.42804 14.42846 14.45283 14.48850 14.53058 14.68561 14.69711 14.85410 14.87410 15.09308 15.10378 19.28756 19.29868 19.31687 19.33112 19.34949 19.35118 19.35545 19.36979 19.37562 19.37987 19.38850 19.40244 19.45342 19.45600 19.46269 19.50178 19.62191 19.74996 19.84968 19.86044 24.02295 24.07021 24.37831 24.38827 24.41939 24.49962 24.53520 24.94045 24.95558 24.98862 25.00465 25.14014 25.19117 25.36451 25.36714 25.39871 25.42562 25.77724 25.80103 36.14382 36.15550 50.47236 50.48315 66.96480 67.03478 67.04497 67.05384 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 42 43 F F F F 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 H -0.507038 -0.509603 -0.442512 -0.568600 -0.802594 -0.759230 -0.685609 -0.833712 0.137729 -0.650559 -0.039912 1.090353 0.987962 0.826018 -0.207585 -1.127778 -0.321974 0.524243 -0.178853 -0.523720 0.953925 1.581686 -0.172133 0.401705 -0.261161 -0.397003 -0.102585 0.146229 0.129144 0.146920 0.166062 0.139443 0.178410 0.153729 0.145382 0.339537 0.140135 0.145059 0.177147 0.147298 0.132379 0.135977 0.165686 -0.00000 -0.1619 -1.5700 3.0275 3.4143 -155.9104 -152.1712 -153.6100 -4.8438 7.6166 9.2091 -2.0132 1.7260 0.2872 -4.8438 7.6166 9.2091 -132.9832 16.3601 -6.8390 58.8471 -42.4412 -17.6155 23.2763 27.5585 10.8204 14.3598 -12970.2519 -2092.1463 -1345.9663 -42.1869 183.0712 -17.3806 16.9970 -59.6214 -0.6811 -2533.4956 -2559.7906 -585.0349 -15.3397 -58.0377 -2.9225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2023-05-04T00:00:00.000 0 Single Point tetflupyrolimet CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.5641084 RMSD=3.029e-09 Dipole=0.0738276,-0.8811344,-1.0112012 Quadrupole=-1.5904968,-1.908287,3.4987838,4.8948916,4.6107097,-6.2813654 PG=C01 [X(C19H16F4N2O2)] 0 -4.929773479 1.5671711677 -0.1133231259 0 -6.2296445403 0.152244288 0.9125169229 0 -4.6292683685 1.1448062105 1.9969202125 0 4.2446604379 1.9453297009 1.2800224533 0 0.898095595 2.1883705565 -0.3233814958 0 2.0246436318 -1.9104214667 -0.8286160782 0 -0.3819704409 1.2731477924 -2.0081701103 0 2.7385146504 0.0224858533 0.1841599839 0 -0.6207099741 -0.9722775424 -1.2555171669 0 0.376921631 -0.203807447 -0.359019025 0 -0.801610335 -0.0400596788 -2.4821719152 0 0.3444020772 1.2408137807 -0.8636723612 0 -1.9165807031 -1.270958396 -0.5294489826 0 1.8045704552 -0.7975963362 -0.3809791482 0 -0.5216159321 2.463857787 -2.8234688329 0 -2.8303666253 -0.2554831444 -0.2313510159 0 -2.2070249822 -2.5738662892 -0.1152401165 0 -4.0066687863 -0.5447782288 0.4558750907 0 -3.3832313131 -2.8606271782 0.5759764606 0 -4.2907836108 -1.847072195 0.8666164714 0 4.1078237256 -0.2331186517 0.3739366902 0 -4.9490446204 0.5739709337 0.8072446888 0 4.8760037863 0.7863393432 0.9506661791 0 4.7642577592 -1.4258981545 0.0417457568 0 6.2280478647 0.6638161372 1.1974005509 0 6.1298432233 -1.563021835 0.2868024586 0 6.8663384723 -0.5296527694 0.8600103298 0 -0.1637403994 -1.9108276841 -1.5655114709 0 0.0624712742 -0.1959003113 0.6881544277 0 -0.1741489331 -0.3585322905 -3.3232425202 0 -1.8384079167 -0.0076745232 -2.8268435099 0 0.0363203034 2.3593126376 -3.7603917307 0 -0.1263575158 3.3111600796 -2.2644563362 0 -1.5749251211 2.64012718 -3.058324027 0 -1.505039864 -3.3704015272 -0.3377872787 0 2.4208676074 0.9602100312 0.422479964 0 -3.5943298585 -3.8778546771 0.8842384201 0 -5.2106573777 -2.0612546947 1.3954553241 0 4.1982166718 -2.2279778109 -0.4047843962 0 6.756274115 1.4955988462 1.6461948115 0 6.6180607837 -2.493475242 0.0220969823 0 7.9271842025 -0.6446606542 1.0459651945 0 -2.6321196072 0.7647304187 -0.5385093669