Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization sedaxane_trans CONF1 gas EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1302,-1.148,2.6213;.9597,.9521,2.0661;.2672,-2.4762,-1.3601;-.5827,-.7727,-.0978;3.9177,-.6271,-.6339;3.6681,-.1978,.5925;-1.5583,2.2596,-.5766;-.2914,2.9904,-.2943;-2.2186,1.4155,.4849;-2.8534,2.6946,.0292;.99,2.5427,-.9313;.3432,3.8239,-1.3637;-2.8032,.0926,.1292;-1.9629,-.9911,-.178;-4.1772,-.0975,.1036;-2.5164,-2.2236,-.5185;-4.7322,-1.3215,-.2343;-3.8933,-2.3778,-.5455;.4217,-1.5101,-.6442;1.7857,-1.0159,-.3404;2.3847,-.4188,.7909;2.8287,-1.1368,-1.2288;1.8308,-.1003,2.1315;5.2394,-.4799,-1.1894;-1.6304,1.8588,-1.5845;-.2107,3.3732,.7187;-1.751,1.4618,1.4673;-3.7452,2.6387,-.582;-2.8399,3.5342,.713;.9515,1.7007,-1.6122;1.901,2.592,-.3493;.81,4.7584,-1.0814;-.1364,3.8493,-2.3343;-4.8213,.7362,.3534;-1.8817,-3.0586,-.7652;-5.8064,-1.4471,-.252;-.3149,.1027,.3225;-4.3075,-3.3412,-.8124;2.8457,-1.55,-2.224;2.625,.1655,2.8319;5.322,-1.0936,-2.0821;5.4355,.5584,-1.452;5.9782,-.8085,-.4634; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989420/Gau-29773.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989420/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sedaxane_trans 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3523 1.3677 1.2123 1.3996 1.3606 1.0073 1.323 1.3415 1.4412 1.3173 1.4896 1.5084 1.4944 1.0871 1.4994 1.497 1.0859 1.4989 1.4894 1.089 1.0826 1.0829 1.4988 1.0835 1.0821 1.0821 1.083 1.4054 1.3874 1.3933 1.3858 1.0827 1.3858 1.0774 1.3843 1.0817 1.0821 1.4822 1.4126 1.3754 1.485 1.0777 1.0918 1.0864 1.0888 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.3437 114.9418 116.2502 112.4061 119.8169 127.7521 105.609 120.9001 121.1617 114.3912 114.6538 115.1919 119.9927 119.889 114.391 115.9788 116.0154 120.0538 115.0286 121.2761 114.8251 114.9423 118.0342 118.089 118.4502 117.6679 114.0055 117.9436 118.5106 117.8786 118.6547 113.7815 118.512 117.7456 118.4772 118.0177 113.8649 120.1652 120.9888 118.8444 117.176 122.9415 119.8708 121.4828 118.6404 119.8767 119.8596 120.4954 119.6446 119.0809 120.282 120.637 120.8552 118.9605 120.1841 125.0972 120.265 114.6031 134.0523 122.424 103.4671 111.308 117.6089 130.956 107.2016 122.851 129.9473 106.4702 110.7341 109.4542 111.0696 107.8602 111.101 109.198 110.819 109.5728 109.0784 109.0551 109.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 -162.0643 19.185 9.7455 -169.0053 3.4397 -178.7076 -168.2793 9.5733 -0.7848 177.5363 0.9769 -178.931 -177.1807 2.9114 166.1992 -73.6229 46.8122 -15.764 104.4139 -135.151 0.2872 176.6376 109.6025 -179.8831 -35.1872 -179.1441 -108.6296 36.0662 -34.0223 36.4922 -178.812 -138.6619 5.2254 4.8745 148.7618 141.3368 -2.4305 -3.5259 -147.2932 1.6293 -142.2332 145.8868 2.0244 142.2205 -1.4855 -1.9284 -145.6344 -0.918 142.8397 -146.4706 -2.7129 71.6438 -108.8273 142.212 -38.2591 -72.2728 107.2561 -143.8544 0.2426 0.138 144.2349 1.6316 -179.5774 -177.9073 0.8836 179.5768 -0.3266 -0.8881 179.2085 178.351 -1.8793 -0.3673 179.4024 0.3609 -179.7482 -179.7369 0.154 -0.171 179.973 -179.9427 0.2014 0.1797 -179.9661 -179.7108 0.1435 -145.8028 30.9708 36.2313 -146.995 177.4767 1.76 0.2767 -175.4399 -178.3383 1.5608 -0.7221 179.177 -129.3283 112.5913 -7.4721 46.1679 -71.9125 168.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2136.4413114332 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= 642 RedAO= T EigKep= 1.37D-06 NBF= 642 NBsUse= 638 1.00D-06 EigRej= 9.31D-07 NBFU= 638 Berny optimization. local minimum Step number 21 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00218 0.00657 0.00770 0.01011 0.01153 0.01556 0.01643 0.01771 0.01797 0.01928 0.01993 0.02016 0.02128 0.02215 0.02246 0.02261 0.02279 0.02283 0.02287 0.02288 0.02383 0.02419 0.02435 0.02697 0.03011 0.03145 0.03158 0.03238 0.03496 0.03672 0.03986 0.04109 0.04404 0.05169 0.07557 0.07709 0.07817 0.08735 0.10017 0.10185 0.10282 0.10565 0.11054 0.11199 0.11969 0.15226 0.15300 0.15616 0.15899 0.15934 0.15996 0.16000 0.16001 0.16010 0.16016 0.16035 0.16048 0.16141 0.16748 0.17329 0.18765 0.21976 0.22576 0.23105 0.23437 0.24038 0.24133 0.24244 0.24713 0.24987 0.25125 0.25258 0.26286 0.26648 0.27165 0.28900 0.29053 0.30785 0.32517 0.32798 0.33248 0.33665 0.33941 0.34521 0.34912 0.34948 0.35136 0.35168 0.35241 0.35285 0.35419 0.35584 0.35638 0.35652 0.35670 0.35722 0.35740 0.35758 0.35807 0.35816 0.36292 0.36505 0.36990 0.40133 0.41087 0.43158 0.44131 0.45823 0.46215 0.47450 0.47542 0.47819 0.48114 0.48730 0.49875 0.51349 0.53449 0.55289 0.60235 0.61698 0.63714 0.98403 -4.61133670e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.59040 2.62765 2.31109 2.66754 2.58874 1.90752 2.53945 2.55626 2.74916 2.51753 2.82522 2.87415 2.84994 2.05481 2.85548 2.85283 2.05251 2.85429 2.82721 2.05715 2.04762 2.04889 2.85719 2.04923 2.04731 2.04806 2.04939 2.67075 2.63505 2.64400 2.63363 2.04877 2.63140 2.03925 2.63081 2.04830 2.04879 2.81482 2.68453 2.61444 2.81421 2.03655 2.06047 2.05800 2.06164 2.06029 2.24166 2.00811 2.02438 1.95857 2.08978 2.23481 1.83613 2.11149 2.12586 1.99435 1.99466 2.00793 2.09041 2.09557 1.99623 2.02055 2.02914 2.09189 1.99825 2.13050 2.00288 2.00501 2.05689 2.05715 2.06363 2.05003 1.99862 2.05004 2.06533 2.05670 2.07143 1.99282 2.06716 2.04987 2.06536 2.05595 1.99540 2.09064 2.12392 2.06861 2.04658 2.13675 2.09966 2.11912 2.07056 2.09350 2.09005 2.08663 2.10643 2.08330 2.09672 2.10317 2.10551 2.07939 2.09828 2.18057 2.10388 1.99834 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-0.00011 0.00000 0.00032 0.00043 0.00037 0.00028 -0.00044 -0.00015 -0.00034 -0.00005 0.00036 0.00034 0.00035 0.00026 0.00023 0.00024 -0.00015 -0.00029 0.00010 0.00007 0.00012 0.00016 0.00013 0.00019 0.00018 0.00015 0.00020 0.00012 0.00009 0.00008 0.00005 -0.00009 -0.00010 -0.00013 -0.00013 -0.00004 -0.00006 -0.00005 -0.00007 0.00005 0.00005 -0.00001 -0.00000 0.00005 0.00004 -0.00003 -0.00004 -0.00008 0.00004 -0.00009 0.00002 -0.00003 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00013 -0.00006 0.00002 -0.00008 -0.00010 0.00003 0.00001 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00009 0.00015 -0.00020 0.00005 0.00011 0.00027 -0.00010 0.00005 0.00013 -0.00018 0.00032 0.00000 0.00004 -0.00001 -0.00005 -0.00013 -0.00018 -0.00022 2.59046 2.62757 2.31108 2.66750 2.58876 1.90752 2.53947 2.55622 2.74916 2.51751 2.82520 2.87416 2.84993 2.05481 2.85549 2.85281 2.05250 2.85429 2.82719 2.05715 2.04761 2.04888 2.85719 2.04923 2.04732 2.04806 2.04939 2.67076 2.63504 2.64399 2.63363 2.04877 2.63140 2.03925 2.63080 2.04830 2.04879 2.81477 2.68451 2.61446 2.81421 2.03655 2.06046 2.05799 2.06163 2.06029 2.24166 2.00809 2.02434 1.95856 2.08976 2.23484 1.83614 2.11155 2.12595 1.99435 1.99457 2.00786 2.09037 2.09553 1.99625 2.02055 2.02917 2.09185 1.99823 2.13053 2.00286 2.00504 2.05688 2.05715 2.06367 2.04999 1.99863 2.05004 2.06531 2.05672 2.07140 1.99283 2.06715 2.04987 2.06534 2.05596 1.99542 2.09062 2.12394 2.06862 2.04657 2.13677 2.09965 2.11912 2.07056 2.09350 2.09005 2.08664 2.10643 2.08329 2.09672 2.10317 2.10552 2.07939 2.09828 2.18058 2.10391 1.99830 2.33462 2.13867 1.80960 1.94590 2.04472 2.29087 1.87445 2.14576 2.26298 1.84552 1.94291 1.90277 1.94013 1.87879 1.94962 1.89711 1.91878 1.91157 1.91300 1.91332 1.90999 -2.79673 0.36598 0.19313 -2.92735 0.03925 -3.13254 -2.94942 0.16198 -0.01259 3.12304 0.01594 -3.12421 -3.11907 0.02396 3.06267 -1.12659 0.97264 -0.08594 2.00800 -2.17597 0.00440 3.09047 1.91315 -3.13875 -0.60017 -3.12245 -1.89117 0.64741 -0.57970 0.65158 -3.09303 -2.38844 0.10054 0.10434 2.59332 2.47312 -0.04210 -0.06538 -2.58060 0.03109 -2.47479 2.53609 0.03020 2.49076 -0.02292 -0.03697 -2.55065 -0.00895 2.50564 -2.56907 -0.05448 1.25859 -1.87937 2.49573 -0.64222 -1.22799 1.91723 -2.52149 -0.00072 0.00546 2.52623 0.04110 -3.12113 -3.10402 0.01694 3.12377 -0.01495 -0.01423 3.13023 3.11155 -0.04263 -0.00830 3.12070 0.00276 -3.13780 3.14145 0.00089 -0.00349 3.14009 -3.13235 0.01123 0.00631 -3.13729 -3.13632 0.00327 -2.62299 0.48839 0.54735 -2.62446 3.12017 0.04430 0.00479 -3.07108 -3.13114 0.00888 -0.01200 3.12802 -2.16647 2.06416 -0.03482 0.90639 -1.14617 3.03804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000944 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.297984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3708 1.3905 1.223 1.4116 1.3699 1.0094 1.3438 1.3527 1.4548 1.3322 1.495 1.5209 1.5081 1.0874 1.5111 1.5097 1.0861 1.5104 1.4961 1.0886 1.0836 1.0842 1.512 1.0844 1.0834 1.0838 1.0845 1.4133 1.3944 1.3991 1.3937 1.0842 1.3925 1.0791 1.3922 1.0839 1.0842 1.4895 1.4206 1.3835 1.4892 1.0777 1.0904 1.089 1.091 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.4378 115.0559 115.9884 112.2179 119.7358 128.0453 105.2025 120.9793 121.8029 114.2681 114.2857 115.0458 119.7716 120.0673 114.3753 115.7691 116.2613 119.8562 114.4913 122.0688 114.7564 114.8783 117.8509 117.8658 118.2374 117.4581 114.5127 117.4585 118.3345 117.8401 118.6841 114.18 118.4393 117.449 118.3363 117.7975 114.3283 119.7851 121.6919 118.5227 117.2604 122.4269 120.3015 121.4168 118.6341 119.9489 119.7513 119.5554 120.6894 119.3641 120.133 120.5029 120.6366 119.1405 120.2228 124.9375 120.5434 114.4963 133.763 122.538 103.6823 111.4923 117.1524 131.2585 107.3973 122.9421 129.6606 105.738 111.3222 109.0231 111.1591 107.6457 111.7063 108.6968 109.9394 109.523 109.6071 109.6251 109.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 -160.23 20.9841 11.1009 -167.685 2.2547 -179.4815 -169.008 9.2558 -0.7422 178.9214 0.939 -178.995 -178.69 1.376 175.457 -64.5679 55.7082 -4.9386 115.0365 -124.6874 0.2607 177.0876 109.6098 -179.8415 -34.3944 -178.9127 -108.3639 37.0831 -33.2244 37.3243 -177.2286 -136.8545 5.7553 5.9737 148.5835 141.7046 -2.4066 -3.7389 -147.8501 1.784 -141.7919 145.3104 1.7344 142.7072 -1.316 -2.1182 -146.1414 -0.5154 143.5601 -147.195 -3.1194 72.1163 -107.6819 143.0004 -36.7978 -70.3572 109.8446 -144.4704 -0.0415 0.3126 144.7415 2.3519 -178.835 -177.8435 0.9695 178.9837 -0.8511 -0.817 179.3483 178.2771 -2.4443 -0.4729 178.8058 0.1608 -179.7811 179.9934 0.0515 -0.2017 179.9135 -179.4721 0.6432 0.361 -179.7555 -179.6973 0.1862 -150.2807 27.9741 31.3719 -150.3733 178.7664 2.5229 0.2805 -175.9629 -179.4087 0.5193 -0.7058 179.2222 -124.1315 118.2684 -1.9918 51.94 -65.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467213030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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2.825266 2.845256 2.211336 2.215798 4.227930 4.765600 5.340305 6.161441 6.615054 6.953607 5.035642 4.847847 4.452846 5.710753 4.076228 6.894188 3.103804 0.000000 4.025704 2.619217 5.240932 2.943015 6.384010 5.687144 2.207043 2.759495 1.088598 2.200801 3.818063 4.260990 2.189443 2.953029 3.224360 4.263516 4.454818 4.863516 4.223911 4.656515 4.528378 5.912775 3.849882 7.742034 3.081111 2.566559 0.000000 6.980774 5.467752 6.592205 4.721313 8.382589 8.025575 2.230549 3.506469 2.236992 1.083552 4.774415 4.361094 2.834788 4.104345 2.890069 5.070051 4.146857 5.078605 5.922366 6.672140 6.968727 7.682754 6.695908 9.620830 2.475610 3.869309 3.101617 0.000000 6.389261 4.588228 7.090874 4.942653 8.051617 7.450818 2.231257 2.820479 2.228712 1.084223 4.320970 3.846533 3.515929 4.717603 3.969167 5.935903 5.357195 6.192097 6.165632 6.570116 6.487663 7.624742 5.951875 9.258083 3.100764 2.673914 2.466937 1.823314 0.000000 5.184184 3.733004 4.170231 3.280754 3.959708 4.035911 2.774014 2.229429 3.824282 4.278179 1.084406 2.234581 4.430480 4.195334 5.681829 5.304993 6.547224 6.376886 3.358871 3.126364 3.532734 3.466379 4.248595 4.938864 2.576925 3.097917 4.116922 4.906528 4.832786 0.000000 4.808990 3.061550 5.300614 4.136565 3.712707 3.331744 3.492536 2.238521 4.382786 4.802255 1.083392 2.243262 5.343076 5.233926 6.667564 6.482805 7.688513 7.599292 4.266175 3.502105 3.145660 3.839830 3.568563 4.567893 3.812995 2.497736 4.247556 5.677571 4.988725 1.819921 0.000000 6.930566 4.841971 7.206969 5.783752 6.174538 5.860074 3.499119 2.238746 4.805396 4.388094 2.239680 1.083785 6.050562 6.454104 7.102890 7.757416 8.304804 8.582916 6.252999 5.851059 5.628200 6.200190 5.777129 6.843364 3.845138 2.506701 4.909919 5.091207 4.289603 3.119827 2.546389 0.000000 7.179505 5.279299 6.404064 5.190205 6.311158 6.272347 2.778559 2.228122 4.294190 3.807323 2.234165 1.084490 5.251382 5.630374 6.178123 6.789026 7.250701 7.508994 5.655625 5.617171 5.837315 5.959917 6.205120 7.083112 2.620362 3.103645 4.788331 4.215981 4.109967 2.524135 3.122937 1.821844 0.000000 6.709307 5.886033 6.282455 4.546707 8.953238 8.569161 3.742954 5.142058 2.719048 2.836747 6.246629 6.303351 2.137456 3.393014 1.084165 3.869364 2.150886 3.389059 5.819249 6.905038 7.316649 8.091014 6.905931 10.332783 3.892933 5.384253 3.395421 2.404840 3.512473 6.169092 7.038863 7.128276 6.265178 0.000000 5.041095 5.567111 2.302275 2.700607 6.309200 6.414845 5.330995 6.239487 4.663146 5.918628 6.230872 7.235482 3.413789 2.147470 3.864272 1.079126 3.399380 2.153457 2.772154 4.219536 5.261593 5.112838 5.581133 7.615067 4.992615 6.760530 5.033519 6.044722 6.847881 5.530569 6.718153 8.243759 7.292070 4.948420 0.000000 7.621232 7.415688 6.280624 5.290473 9.818548 9.632264 5.668339 7.103684 4.676267 5.144525 7.907070 8.204090 3.409725 3.880178 2.152631 3.402677 1.083913 2.155192 6.267163 7.637845 8.340600 8.744078 8.117646 11.201145 5.483569 7.489513 5.323117 4.638772 5.947098 7.540946 8.694831 9.151010 8.053640 2.479037 4.297730 0.000000 2.989312 2.145859 3.150799 1.009414 4.428856 3.997257 2.695226 2.966390 2.336256 3.677135 3.065060 4.182761 2.518381 2.053881 3.901465 3.323513 4.698781 4.461284 2.026676 2.477281 2.752025 3.755240 2.727749 5.842322 2.983955 3.256635 2.249946 4.410936 4.291892 2.872726 3.387640 5.014119 4.666781 4.583699 3.681692 5.761771 0.000000 6.935706 7.280786 4.708548 4.599974 8.713958 8.738960 6.264747 7.522212 5.383256 6.318314 7.889781 8.571458 3.887410 3.392579 3.391118 2.141197 2.152452 1.084173 5.099456 6.570875 7.510868 7.518706 7.578225 10.036690 5.904216 8.020771 5.930156 6.073261 7.253938 7.276483 8.555283 9.599985 8.466682 4.290248 2.471283 2.488074 5.415871 0.000000 5.213378 5.320066 2.867762 4.149091 2.139336 3.256204 6.121756 5.858357 6.521569 7.537260 4.659704 6.021402 6.399398 5.305189 7.604292 5.698569 7.890089 7.032749 2.903934 2.231307 3.267867 1.077698 4.720951 2.845671 5.771659 6.458493 6.632189 8.086721 8.231009 3.853839 4.551408 6.722289 6.255324 8.476861 5.168796 8.927813 4.434645 7.540356 0.000000 2.010536 2.010348 5.561917 4.407816 3.815212 2.506674 5.629290 4.909623 5.386019 6.470965 4.601355 5.817999 5.992671 5.584446 7.280553 6.610323 8.095424 7.795111 4.470172 3.510525 2.146561 4.300434 1.090351 4.881502 6.249916 4.475190 4.590246 7.475221 6.526155 4.946434 3.904383 6.049670 6.755237 7.794524 6.650198 9.111933 3.756951 8.634264 5.375860 0.000000 6.361297 6.412517 5.318451 6.266068 2.078025 3.305846 7.799222 7.102704 8.361685 9.263101 5.690162 6.962982 8.537224 7.568273 9.836253 8.111951 10.265708 9.473906 5.144878 3.959379 4.196525 2.639314 5.603454 1.089045 7.604031 7.524944 8.290107 9.948510 9.767640 5.204131 5.169785 7.334968 7.345982 10.627378 7.605420 11.325240 6.268604 10.017824 2.519744 5.806792 0.000000 6.138234 5.772933 6.086330 6.400931 2.095032 2.757261 7.365134 6.379991 8.031811 8.791866 4.972227 6.132768 8.512990 7.772966 9.880149 8.581680 10.532087 9.938030 5.562160 4.180028 3.908554 3.192119 5.096450 1.090974 7.360558 6.636460 7.836465 9.589353 9.117727 4.817155 4.209843 6.275084 6.686939 10.539351 8.269011 11.606702 6.119384 10.631138 3.546716 5.060517 1.781469 0.000000 5.766898 6.052307 5.999058 6.599084 2.089303 2.691649 8.230609 7.398258 8.615669 9.603699 6.110856 7.444758 8.905414 7.983305 10.254137 8.619705 10.761387 10.011289 5.603433 4.206800 3.883031 3.236363 5.023328 1.090259 8.261394 7.571953 8.317344 10.419215 9.969177 5.877822 5.349836 7.682927 8.045554 11.012769 8.148659 11.840952 6.453030 10.602106 3.619277 4.926859 1.781082 1.780566 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2069,-1.0902,2.7312;.7965,.9427,1.9929;.3033,-2.5125,-1.3667;-.5734,-.8505,-.04;3.9525,-.5999,-.6036;3.6742,-.1236,.6218;-1.6135,2.1813,-.5353;-.3253,2.8992,-.2898;-2.2484,1.3204,.546;-2.9016,2.6136,.1191;.9337,2.4417,-.9889;.2848,3.7512,-1.3766;-2.8239,-.0146,.1928;-1.9621,-1.0889,-.1244;-4.2006,-.234,.1624;-2.4891,-2.3354,-.4799;-4.731,-1.4744,-.1876;-3.8691,-2.5187,-.511;.4483,-1.5529,-.6225;1.8097,-1.033,-.3143;2.3795,-.3757,.8088;2.8717,-1.1617,-1.1917;1.7999,-.0099,2.131;5.2974,-.4652,-1.1417;-1.7192,1.7846,-1.5422;-.1974,3.2549,.7284;-1.7435,1.3611,1.5096;-3.8107,2.5594,-.468;-2.8631,3.446,.8128;.8481,1.6101,-1.6796;1.866,2.4665,-.4376;.7783,4.6736,-1.0934;-.2348,3.7961,-2.3274;-4.8631,.5859,.4159;-1.8204,-3.1418,-.7385;-5.8048,-1.6209,-.2079;-.3149,.0162,.4083;-4.2667,-3.4882,-.7892;2.9047,-1.612,-2.1702;2.5547,.3999,2.8026;5.3427,-.9792,-2.1008;5.539,.5896,-1.2799;6.0125,-.9138,-.4518; 0.3473774 0.1812372 0.1506097 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= 663 663 663 663 663 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= 642 RedAO= T EigKep= 1.03D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.67D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 1.41596773e+00 1.06351160e+00 -4.90444524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007752396 -0.010783846 0.006739415 -0.010741297 0.010884713 -0.000975538 -0.003377793 -0.014029927 -0.009979027 0.000201337 0.003868253 0.003800326 0.008381226 -0.001783517 -0.009114754 0.011125533 0.008369826 0.014404978 0.004963294 0.000886309 -0.005458876 -0.003886464 -0.000166500 0.005619395 0.000362687 -0.004218980 0.005771270 -0.007910601 0.006976320 0.000748624 0.007980147 -0.006341465 -0.000733976 0.000318294 0.008518913 -0.005714580 -0.000099104 0.002667252 0.001774521 -0.002357310 -0.000679122 -0.000389047 -0.003885383 0.003929786 0.001145305 0.002178565 -0.005388321 -0.001163386 -0.005131654 -0.000501372 0.000035368 -0.001976778 -0.005096132 -0.001476380 0.005990941 0.006888269 0.004561133 -0.004238275 -0.000686428 0.000110384 -0.010182335 -0.000328296 0.005088015 -0.003300614 -0.004877602 -0.010944409 0.013910984 0.001085569 -0.002295989 0.007503059 0.000074382 -0.003878579 0.000311533 -0.000337317 -0.000192192 -0.000076171 -0.000451268 0.000686220 0.000693767 -0.000160872 -0.000094540 -0.000633218 -0.000435846 -0.000328086 0.000426198 0.000921739 0.000577224 -0.000526017 -0.000840991 -0.000227589 0.000708904 -0.000119854 0.000775374 0.000680695 0.001054823 0.000407378 -0.000754183 -0.000244022 -0.000989741 -0.000548986 0.000826151 0.000237086 0.002198362 0.000299199 -0.000299318 -0.001601639 -0.000190099 -0.000029040 0.001666267 0.001643133 0.001491404 -0.000614103 -0.001439585 -0.000401328 -0.000291604 -0.000203206 0.000079538 -0.000123580 -0.000103451 0.000536829 -0.000364736 -0.001290853 -0.001782712 -0.000186803 0.002382802 -0.000055023 0.000959250 -0.000578565 0.001934322 0.014404978 0.004567068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.82183900825 -1136.82184603372 -0.000007025468 -1136.82184600752 0.000000026197 -1136.82184612606 -0.000000118534 -1136.82184612933 -0.000000003274 -1136.82184613126 -0.000000001930 -1136.82184613135 -0.000000000085 -1136.82184613132 0.000000000022 -1136.82184613124 0.000000000089 -1136.82184613144 -0.000000000208 -1136.82184613 10 1.132256135764e+03 -6.916360018991e+03 2.516999468401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT200276.700S 2021-12-24T13:41:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N 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 H H H -0.065389 -0.071733 -0.300993 0.001195 0.060268 0.027741 -0.021326 -0.048809 -0.484370 -0.475555 -0.287299 -0.372159 0.785536 0.249313 -0.376617 -0.117061 -0.498366 -0.231694 -0.342107 0.628572 -0.909440 0.141694 -0.100375 -0.239955 0.149285 0.140462 0.195723 0.143960 0.141417 0.153224 0.159124 0.143908 0.142171 0.120223 0.153662 0.119722 0.304900 0.122842 0.144135 0.196763 0.149988 0.182632 0.184788 -0.00000 -24.70346 -24.69933 -19.09598 -14.42720 -14.36382 -14.35263 -10.35595 -10.28982 -10.24066 -10.23640 -10.23187 -10.21854 -10.20302 -10.18535 -10.18509 -10.18345 -10.18307 -10.17532 -10.17288 -10.17241 -10.17113 -10.16979 -10.16768 -10.16623 -1.26815 -1.21058 -1.09050 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0.70352 0.70602 0.71026 0.71508 0.71725 0.72267 0.73175 0.73348 0.73695 0.74507 0.74722 0.75253 0.75555 0.76403 0.77201 0.78246 0.78440 0.78750 0.79397 0.79901 0.80154 0.80776 0.81775 0.82225 0.82514 0.83532 0.84596 0.85284 0.86344 0.87052 0.87170 0.87984 0.88527 0.89813 0.90626 0.91529 0.91914 0.93353 0.93874 0.94308 0.95528 0.96221 0.96502 0.97431 0.97771 0.98430 0.99660 1.00573 1.01882 1.03186 1.03840 1.04305 1.04638 1.05237 1.06306 1.07542 1.09106 1.09407 1.09919 1.10992 1.12688 1.13564 1.13900 1.14794 1.15924 1.16603 1.17705 1.19807 1.20642 1.22631 1.23204 1.23835 1.24884 1.26468 1.27553 1.28417 1.29484 1.30513 1.31143 1.31454 1.33051 1.34537 1.35696 1.36895 1.37441 1.38341 1.39725 1.40080 1.41155 1.42372 1.42954 1.44599 1.46824 1.47014 1.47888 1.48749 1.49910 1.50338 1.50737 1.51648 1.51978 1.52274 1.52968 1.53150 1.53632 1.54230 1.54944 1.55778 1.56231 1.56882 1.57676 1.58234 1.58602 1.59168 1.59586 1.60305 1.61358 1.62066 1.62719 1.63232 1.63630 1.65019 1.65529 1.66901 1.67490 1.68186 1.69351 1.70680 1.71336 1.72014 1.72555 1.73984 1.74887 1.75126 1.75750 1.76656 1.77495 1.78135 1.78948 1.79821 1.80398 1.80826 1.81642 1.83138 1.83359 1.83904 1.85047 1.85492 1.85915 1.87605 1.88629 1.88931 1.89436 1.90635 1.91814 1.92144 1.92817 1.93323 1.94631 1.95307 1.95665 1.96596 1.97784 1.98778 1.99954 2.00842 2.02233 2.02570 2.03815 2.04938 2.05472 2.05948 2.06707 2.06937 2.08232 2.08684 2.09588 2.10251 2.13991 2.14385 2.15211 2.16262 2.16657 2.17812 2.18555 2.21035 2.21275 2.22100 2.23613 2.26017 2.26462 2.27525 2.28413 2.29519 2.31409 2.31918 2.33476 2.35209 2.35817 2.36787 2.37926 2.40003 2.40203 2.42481 2.43695 2.45013 2.45305 2.46088 2.47130 2.47623 2.48283 2.48874 2.50360 2.52145 2.54038 2.56349 2.56881 2.58490 2.59089 2.61070 2.62498 2.63519 2.64267 2.64883 2.65948 2.66181 2.68192 2.70128 2.70983 2.71244 2.71797 2.72452 2.73770 2.74713 2.75937 2.76432 2.77539 2.78013 2.79067 2.79274 2.79697 2.81106 2.82219 2.82657 2.84796 2.85339 2.86734 2.87532 2.88528 2.88958 2.90273 2.91612 2.92213 2.93147 2.94066 2.94315 2.94832 2.95225 2.95829 2.97076 2.98605 3.00594 3.01132 3.02045 3.03124 3.03357 3.04960 3.06921 3.07925 3.08924 3.09948 3.12784 3.15736 3.16945 3.19568 3.22752 3.25261 3.28757 3.30811 3.32801 3.36717 3.36861 3.38473 3.40999 3.43094 3.45027 3.46337 3.50221 3.53306 3.55149 3.56097 3.57949 3.60484 3.61123 3.62099 3.63834 3.67579 3.68712 3.70782 3.71197 3.75260 3.77528 3.78443 3.78878 3.79961 3.83733 3.85255 3.86021 3.87810 3.89872 3.94181 3.96523 4.00202 4.01814 4.01955 4.03983 4.06000 4.08174 4.11105 4.14179 4.16695 4.20149 4.22403 4.28078 4.35302 4.37304 4.42739 4.55547 4.61494 4.62716 4.78549 4.85831 4.89248 4.91205 4.98078 5.12323 5.12805 5.29427 5.43094 5.81129 6.39043 6.40709 6.42352 6.48187 6.59563 6.71828 23.62336 23.67981 23.77352 23.87258 23.88984 23.90164 23.91096 23.91371 23.92718 23.94435 23.96896 23.97291 24.00544 24.01297 24.07495 24.10943 24.12008 24.20103 35.50282 35.57922 35.66056 50.05215 66.77777 66.83590 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 O N N N 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 H H H -0.068013 -0.072988 -0.300362 0.010307 0.035018 0.015030 0.059781 -0.095506 -0.699075 -0.470093 -0.294704 -0.398664 1.002062 0.290712 -0.401753 -0.129799 -0.512604 -0.301796 -0.485585 0.960910 -1.031924 0.132961 -0.099861 -0.242278 0.147815 0.146454 0.202707 0.143616 0.142443 0.158878 0.161149 0.144106 0.142658 0.120839 0.156126 0.121457 0.304122 0.125036 0.147967 0.205095 0.153957 0.187602 0.186196 -0.00000 1.52371091e+00 1.04073719e+00 -4.75940552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8729 2.6453 -1.2097 4.8436 -113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453 20.4639 -12.1228 -8.3411 -3.2753 -8.2496 1.6453 129.7217 9.5069 24.6394 1.3674 -27.8755 -41.8378 41.5785 12.4718 18.9150 6.0124 -5555.1201 -2909.7048 -1124.6501 -99.8080 -216.8623 57.8699 16.6882 13.4857 24.9367 -1492.9664 -1230.6431 -705.6001 68.4597 18.2821 -37.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8218461 4.579E-9 7.455E-6 15.1525368,-8.9389188,-6.213618,-2.8316981,-6.0709744,1.3027018 C01 [X(C18H19F2N3O1)] 1.5443497 1.0165824 -0.4614025 -0.000004546 -0.000018116 0.000008975 0.000013605 -0.000009130 0.000001203 -0.000001842 0.000003511 0.000006850 -0.000006588 -0.000007220 0.000011435 -0.000007590 -0.000034975 -0.000015762 -0.000012416 0.000018741 -0.000003117 0.000013980 0.000006893 0.000005174 -0.000003141 0.000004091 0.000003205 -0.000002575 -0.000003702 -0.000000610 -0.000009936 0.000001055 -0.000007803 0.000006484 -0.000010333 -0.000005935 -0.000003809 0.000006156 -0.000001470 -0.000000696 0.000002439 0.000002321 0.000009420 0.000002240 0.000001538 0.000000210 -0.000001321 -0.000004062 -0.000002149 0.000002895 -0.000002785 0.000000305 0.000002379 0.000000998 0.000004065 0.000001043 -0.000000390 0.000005254 -0.000000324 -0.000013248 -0.000009287 -0.000013371 0.000011773 0.000006517 0.000003265 0.000002574 0.000015406 0.000032227 0.000001529 -0.000012738 0.000023187 -0.000015739 0.000000427 -0.000003162 0.000008361 -0.000003621 -0.000005362 0.000002507 0.000001489 -0.000002958 0.000000257 0.000001610 0.000002192 0.000000535 0.000001960 0.000000563 0.000000153 0.000005170 -0.000003452 0.000002467 -0.000003163 0.000000693 0.000000406 -0.000001059 0.000005016 0.000002733 0.000000835 -0.000002539 0.000003462 -0.000000399 -0.000002982 0.000002115 -0.000000060 -0.000000432 0.000000545 0.000000733 -0.000000668 -0.000000971 0.000000348 -0.000000016 -0.000000342 0.000000551 0.000004039 -0.000005550 -0.000000655 0.000000610 -0.000000827 -0.000001918 -0.000000164 -0.000001155 -0.000000288 -0.000002552 0.000000238 0.000000086 0.000000956 0.000000433 -0.000001305 -0.000001482 -0.000000282 0.000001326 0.000000072 -0.000001740 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.18,-1.0864,2.6911;.81,.9609,1.9713;.2627,-2.4521,-1.4231;-.5869,-.7867,-.0829;3.9446,-.6155,-.6308;3.6714,-.1458,.5983;-1.5687,2.2686,-.5519;-.2681,2.9599,-.2957;-2.2228,1.4094,.5192;-2.8505,2.7186,.1029;.9844,2.4857,-.9955;.3612,3.8107,-1.3723;-2.8221,.0888,.1514;-1.9796,-.9984,-.1737;-4.2026,-.1045,.1149;-2.5286,-2.2312,-.5427;-4.7549,-1.3313,-.2487;-3.9117,-2.3884,-.5796;.4233,-1.5026,-.6692;1.7932,-1.0111,-.3521;2.3717,-.3754,.779;2.8553,-1.1513,-1.2275;1.795,-.0117,2.103;5.2934,-.5008,-1.1637;-1.6786,1.8837,-1.5629;-.1366,3.3033,.7263;-1.7203,1.4313,1.4846;-3.7586,2.6871,-.4873;-2.7986,3.5434,.8048;.8854,1.6625,-1.6944;1.9152,2.4877,-.4412;.871,4.7209,-1.0788;-.1545,3.8746,-2.3242;-4.8504,.7252,.3744;-1.8743,-3.0475,-.8072;-5.8312,-1.4575,-.2735;-.3137,.0706,.3746;-4.3265,-3.3476,-.8683;2.8829,-1.5926,-2.2103;2.5552,.3775,2.7808;5.3321,-1.0062,-2.1276;5.5551,.5507,-1.291;5.9979,-.9693,-.4761; Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization sedaxane_trans CONF1 gas EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.18,-1.0864,2.6911;.81,.9609,1.9713;.2627,-2.4521,-1.4231;-.5869,-.7867,-.0829;3.9446,-.6155,-.6308;3.6714,-.1458,.5983;-1.5687,2.2686,-.5519;-.2681,2.9599,-.2957;-2.2228,1.4094,.5192;-2.8505,2.7186,.1029;.9844,2.4857,-.9955;.3612,3.8107,-1.3723;-2.8221,.0888,.1514;-1.9796,-.9984,-.1737;-4.2026,-.1045,.1149;-2.5286,-2.2312,-.5427;-4.755,-1.3313,-.2487;-3.9117,-2.3884,-.5796;.4233,-1.5026,-.6692;1.7932,-1.0111,-.3521;2.3717,-.3754,.779;2.8553,-1.1513,-1.2275;1.795,-.0117,2.103;5.2934,-.5008,-1.1637;-1.6786,1.8837,-1.5629;-.1366,3.3033,.7263;-1.7203,1.4313,1.4846;-3.7586,2.6871,-.4873;-2.7986,3.5434,.8048;.8854,1.6625,-1.6944;1.9152,2.4877,-.4412;.871,4.7209,-1.0788;-.1545,3.8746,-2.3242;-4.8504,.7252,.3744;-1.8743,-3.0475,-.8072;-5.8312,-1.4575,-.2735;-.3137,.0706,.3746;-4.3265,-3.3476,-.8683;2.8829,-1.5926,-2.2103;2.5552,.3775,2.7808;5.3321,-1.0062,-2.1276;5.5551,.5507,-1.291;5.9979,-.9693,-.4761; Optimization sedaxane_trans 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/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 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3708 1.3905 1.223 1.4116 1.3699 1.0094 1.3438 1.3527 1.4548 1.3322 1.495 1.5209 1.5081 1.0874 1.5111 1.5097 1.0861 1.5104 1.4961 1.0886 1.0836 1.0842 1.512 1.0844 1.0834 1.0838 1.0845 1.4133 1.3944 1.3991 1.3937 1.0842 1.3925 1.0791 1.3922 1.0839 1.0842 1.4895 1.4206 1.3835 1.4892 1.0777 1.0904 1.089 1.091 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.4378 115.0559 115.9884 112.2179 119.7358 128.0453 105.2025 120.9793 121.8029 114.2681 114.2857 115.0458 119.7716 120.0673 114.3753 115.7691 116.2613 119.8562 114.4913 122.0688 114.7564 114.8783 117.8509 117.8658 118.2374 117.4581 114.5127 117.4585 118.3345 117.8401 118.6841 114.18 118.4393 117.449 118.3363 117.7975 114.3283 119.7851 121.6919 118.5227 117.2604 122.4269 120.3015 121.4168 118.6341 119.9489 119.7513 119.5554 120.6894 119.3641 120.133 120.5029 120.6366 119.1405 120.2228 124.9375 120.5434 114.4963 133.763 122.538 103.6823 111.4923 117.1524 131.2585 107.3973 122.9421 129.6606 105.738 111.3222 109.0231 111.1591 107.6457 111.7063 108.6968 109.9394 109.523 109.6071 109.6251 109.4346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 -160.23 20.9841 11.1009 -167.685 2.2547 -179.4815 -169.008 9.2558 -0.7422 178.9214 0.939 -178.995 -178.69 1.376 175.457 -64.5679 55.7082 -4.9386 115.0365 -124.6874 0.2607 177.0876 109.6098 -179.8415 -34.3944 -178.9127 -108.3639 37.0831 -33.2244 37.3243 -177.2286 -136.8545 5.7553 5.9737 148.5835 141.7046 -2.4066 -3.7389 -147.8501 1.784 -141.7919 145.3104 1.7344 142.7072 -1.316 -2.1182 -146.1414 -0.5154 143.5601 -147.195 -3.1194 72.1163 -107.6819 143.0004 -36.7978 -70.3572 109.8446 -144.4704 -0.0415 0.3126 144.7415 2.3519 -178.835 -177.8435 0.9695 178.9837 -0.8511 -0.817 179.3483 178.2771 -2.4443 -0.4729 178.8058 0.1608 -179.7811 179.9934 0.0515 -0.2017 179.9135 -179.4721 0.6432 0.361 -179.7555 -179.6973 0.1862 -150.2807 27.9741 31.3719 -150.3733 178.7664 2.5229 0.2805 -175.9629 -179.4087 0.5193 -0.7058 179.2222 -124.1315 118.2684 -1.9918 51.94 -65.6602 174.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00194 0.00253 0.00432 0.00566 0.00772 0.00841 0.00892 0.01062 0.01431 0.01541 0.01654 0.01692 0.01694 0.01710 0.01716 0.01794 0.01858 0.02041 0.02101 0.02140 0.02228 0.02446 0.02551 0.02711 0.02765 0.02865 0.03003 0.03190 0.03322 0.03352 0.03678 0.04567 0.04952 0.05263 0.05598 0.05804 0.05814 0.06001 0.06067 0.06078 0.06733 0.07159 0.07453 0.07831 0.08480 0.10142 0.11075 0.11348 0.11756 0.12060 0.12222 0.12505 0.13205 0.13712 0.14302 0.15107 0.15332 0.15712 0.15904 0.16411 0.17452 0.17610 0.18313 0.19104 0.19238 0.19318 0.19464 0.20218 0.20782 0.21856 0.22171 0.22604 0.22702 0.23201 0.24377 0.24828 0.25539 0.25967 0.26246 0.26687 0.28204 0.30237 0.30799 0.31480 0.32381 0.32635 0.33726 0.33946 0.34125 0.34160 0.34341 0.34431 0.34741 0.34786 0.34905 0.35021 0.35154 0.35183 0.35421 0.35493 0.35513 0.35591 0.35716 0.36057 0.36752 0.37043 0.37400 0.39445 0.39794 0.41720 0.42151 0.43041 0.45031 0.46030 0.46279 0.47380 0.48942 0.49716 0.51906 0.56114 0.68422 0.78838 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00028846 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.59040 2.62765 2.31109 2.66754 2.58874 1.90752 2.53945 2.55626 2.74916 2.51753 2.82522 2.87415 2.84994 2.05481 2.85548 2.85283 2.05251 2.85429 2.82721 2.05715 2.04762 2.04889 2.85719 2.04923 2.04731 2.04806 2.04939 2.67075 2.63505 2.64400 2.63363 2.04877 2.63140 2.03925 2.63081 2.04830 2.04879 2.81482 2.68453 2.61444 2.81421 2.03655 2.06047 2.05800 2.06164 2.06029 2.24166 2.00811 2.02438 1.95857 2.08978 2.23481 1.83613 2.11149 2.12586 1.99435 1.99466 2.00793 2.09041 2.09557 1.99623 2.02055 2.02914 2.09189 1.99825 2.13050 2.00288 2.00501 2.05689 2.05715 2.06363 2.05003 1.99862 2.05004 2.06533 2.05670 2.07143 1.99282 2.06716 2.04987 2.06536 2.05595 1.99540 2.09064 2.12392 2.06861 2.04658 2.13675 2.09966 2.11912 2.07056 2.09350 2.09005 2.08663 2.10643 2.08330 2.09672 2.10317 2.10551 2.07939 2.09828 2.18057 2.10388 1.99834 2.33460 2.13869 1.80960 1.94591 2.04470 2.29089 1.87444 2.14574 2.26300 1.84548 1.94294 1.90281 1.94009 1.87877 1.94964 1.89712 1.91880 1.91154 1.91300 1.91332 1.90999 -2.79654 0.36624 0.19375 -2.92665 0.03935 -3.13254 -2.94975 0.16154 -0.01295 3.12277 0.01639 -3.12405 -3.11873 0.02402 3.06230 -1.12692 0.97229 -0.08619 2.00777 -2.17621 0.00455 3.09076 1.91305 -3.13883 -0.60030 -3.12261 -1.89131 0.64722 -0.57988 0.65143 -3.09322 -2.38856 0.10045 0.10426 2.59327 2.47321 -0.04200 -0.06526 -2.58047 0.03114 -2.47474 2.53614 0.03027 2.49071 -0.02297 -0.03697 -2.55065 -0.00900 2.50560 -2.56904 -0.05444 1.25867 -1.87940 2.49583 -0.64224 -1.22797 1.91715 -2.52148 -0.00073 0.00546 2.52622 0.04105 -3.12126 -3.10395 0.01692 3.12385 -0.01485 -0.01426 3.13022 3.11152 -0.04266 -0.00825 3.12075 0.00281 -3.13777 3.14148 0.00090 -0.00352 3.14008 -3.13238 0.01123 0.00630 -3.13733 -3.13631 0.00325 -2.62289 0.48824 0.54754 -2.62451 3.12006 0.04403 0.00490 -3.07113 -3.13127 0.00906 -0.01232 3.12802 -2.16650 2.06417 -0.03476 0.90652 -1.14599 3.03826 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00039 0.00040 0.00037 0.00038 -0.00007 -0.00016 0.00052 0.00049 0.00053 0.00058 0.00055 0.00059 0.00056 0.00053 0.00057 0.00004 0.00003 0.00003 0.00003 -0.00012 -0.00016 -0.00013 -0.00017 -0.00006 -0.00011 -0.00007 -0.00011 0.00005 0.00002 0.00001 -0.00002 0.00008 0.00010 0.00002 0.00005 -0.00019 -0.00011 -0.00022 -0.00014 -0.00017 -0.00009 -0.00002 0.00000 0.00004 0.00006 0.00001 0.00007 -0.00007 -0.00001 -0.00005 -0.00006 0.00003 0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 0.00020 -0.00003 0.00011 0.00007 0.00018 -0.00006 0.00005 0.00005 -0.00012 0.00016 -0.00001 -0.00002 -0.00007 -0.00012 -0.00014 -0.00019 -0.00024 0.00007 -0.00009 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -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 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00008 0.00005 0.00002 -0.00010 -0.00006 -0.00003 -0.00006 0.00003 -0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00004 -0.00008 0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00006 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00003 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00004 -0.00005 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00010 0.00004 -0.00051 -0.00058 -0.00036 -0.00026 0.00026 0.00035 0.00017 0.00017 -0.00021 -0.00006 -0.00021 -0.00006 0.00040 0.00037 0.00039 0.00040 0.00037 0.00038 -0.00007 -0.00016 0.00052 0.00049 0.00053 0.00058 0.00055 0.00059 0.00056 0.00053 0.00057 0.00004 0.00003 0.00003 0.00003 -0.00012 -0.00016 -0.00013 -0.00017 -0.00006 -0.00011 -0.00007 -0.00011 0.00005 0.00002 0.00001 -0.00002 0.00008 0.00010 0.00002 0.00005 -0.00019 -0.00011 -0.00022 -0.00014 -0.00017 -0.00009 -0.00002 0.00000 0.00004 0.00006 0.00001 0.00007 -0.00007 -0.00001 -0.00005 -0.00006 0.00003 0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 0.00020 -0.00003 0.00011 0.00007 0.00018 -0.00006 0.00005 0.00005 -0.00012 0.00016 -0.00001 -0.00002 -0.00007 -0.00012 -0.00014 -0.00019 -0.00024 2.59047 2.62756 2.31108 2.66750 2.58876 1.90752 2.53948 2.55620 2.74915 2.51751 2.82520 2.87416 2.84994 2.05481 2.85550 2.85281 2.05250 2.85430 2.82720 2.05715 2.04761 2.04888 2.85721 2.04923 2.04731 2.04805 2.04938 2.67076 2.63505 2.64400 2.63363 2.04877 2.63140 2.03925 2.63081 2.04830 2.04879 2.81478 2.68452 2.61445 2.81421 2.03656 2.06047 2.05799 2.06163 2.06029 2.24165 2.00808 2.02434 1.95857 2.08974 2.23486 1.83613 2.11157 2.12591 1.99437 1.99456 2.00787 2.09037 2.09551 1.99625 2.02055 2.02919 2.09183 1.99826 2.13050 2.00287 2.00504 2.05691 2.05709 2.06367 2.04995 1.99867 2.05003 2.06528 2.05671 2.07137 1.99288 2.06714 2.04985 2.06532 2.05594 1.99545 2.09063 2.12393 2.06862 2.04658 2.13676 2.09965 2.11912 2.07055 2.09351 2.09005 2.08663 2.10643 2.08329 2.09672 2.10317 2.10551 2.07940 2.09828 2.18058 2.10392 1.99829 2.33458 2.13873 1.80959 1.94591 2.04472 2.29086 1.87445 2.14576 2.26298 1.84552 1.94289 1.90277 1.94014 1.87879 1.94963 1.89712 1.91879 1.91157 1.91299 1.91331 1.91000 -2.79644 0.36628 0.19323 -2.92723 0.03900 -3.13281 -2.94949 0.16190 -0.01278 3.12294 0.01617 -3.12411 -3.11894 0.02396 3.06270 -1.12655 0.97268 -0.08580 2.00814 -2.17582 0.00448 3.09060 1.91357 -3.13834 -0.59977 -3.12204 -1.89076 0.64781 -0.57932 0.65196 -3.09265 -2.38853 0.10048 0.10429 2.59330 2.47309 -0.04217 -0.06539 -2.58064 0.03107 -2.47484 2.53607 0.03016 2.49076 -0.02295 -0.03696 -2.55067 -0.00892 2.50570 -2.56901 -0.05440 1.25848 -1.87951 2.49561 -0.64238 -1.22814 1.91706 -2.52150 -0.00072 0.00549 2.52627 0.04106 -3.12119 -3.10402 0.01691 3.12381 -0.01492 -0.01423 3.13023 3.11157 -0.04260 -0.00827 3.12074 0.00278 -3.13779 3.14146 0.00090 -0.00351 3.14008 -3.13237 0.01122 0.00631 -3.13731 -3.13632 0.00326 -2.62283 0.48844 0.54751 -2.62440 3.12013 0.04421 0.00484 -3.07108 -3.13122 0.00895 -0.01216 3.12801 -2.16652 2.06410 -0.03488 0.90639 -1.14618 3.03802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001248 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.081323e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3708 1.3905 1.223 1.4116 1.3699 1.0094 1.3438 1.3527 1.4548 1.3322 1.495 1.5209 1.5081 1.0874 1.5111 1.5097 1.0861 1.5104 1.4961 1.0886 1.0836 1.0842 1.512 1.0844 1.0834 1.0838 1.0845 1.4133 1.3944 1.3991 1.3937 1.0842 1.3925 1.0791 1.3922 1.0839 1.0842 1.4895 1.4206 1.3835 1.4892 1.0777 1.0904 1.089 1.091 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.4378 115.0559 115.9884 112.2179 119.7358 128.0453 105.2025 120.9793 121.8029 114.2681 114.2857 115.0458 119.7716 120.0673 114.3753 115.7691 116.2613 119.8562 114.4913 122.0688 114.7564 114.8783 117.8509 117.8658 118.2374 117.4581 114.5127 117.4585 118.3345 117.8401 118.6841 114.18 118.4393 117.449 118.3363 117.7975 114.3283 119.7851 121.6919 118.5227 117.2604 122.4269 120.3015 121.4168 118.6341 119.9489 119.7513 119.5554 120.6894 119.3641 120.133 120.5029 120.6366 119.1405 120.2228 124.9375 120.5434 114.4963 133.763 122.538 103.6823 111.4923 117.1524 131.2585 107.3973 122.9421 129.6606 105.738 111.3222 109.0231 111.1591 107.6457 111.7063 108.6968 109.9394 109.523 109.6071 109.6251 109.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 -160.23 20.9841 11.1009 -167.685 2.2547 -179.4815 -169.008 9.2558 -0.7422 178.9214 0.939 -178.995 -178.69 1.376 175.457 -64.5679 55.7082 -4.9386 115.0365 -124.6874 0.2607 177.0876 109.6098 -179.8415 -34.3944 -178.9127 -108.3639 37.0831 -33.2244 37.3243 -177.2286 -136.8545 5.7553 5.9737 148.5835 141.7046 -2.4066 -3.7389 -147.8501 1.784 -141.7919 145.3104 1.7344 142.7072 -1.316 -2.1182 -146.1414 -0.5154 143.5601 -147.195 -3.1194 72.1163 -107.6819 143.0004 -36.7978 -70.3572 109.8446 -144.4704 -0.0415 0.3126 144.7415 2.3519 -178.835 -177.8435 0.9695 178.9837 -0.8511 -0.817 179.3483 178.2771 -2.4443 -0.4729 178.8058 0.1608 -179.7811 179.9934 0.0515 -0.2017 179.9135 -179.4721 0.6432 0.361 -179.7555 -179.6973 0.1862 -150.2807 27.9741 31.3719 -150.3733 178.7664 2.5229 0.2805 -175.9629 -179.4087 0.5193 -0.7058 179.2222 -124.1315 118.2684 -1.9918 51.94 -65.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2130.3297819968 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 -0.0472133031 0.000000 2.201478 0.000000 4.430885 4.844534 0.000000 3.302494 3.037262 2.300263 0.000000 4.347403 4.368296 4.190190 4.567747 0.000000 3.386986 3.361257 4.585218 4.359819 1.343819 0.000000 5.415494 3.705948 5.137807 3.243249 6.222562 5.883090 0.000000 5.233579 3.208943 5.553586 3.766217 5.535575 5.095548 1.495044 0.000000 4.746090 3.392278 4.986064 2.803875 6.592431 6.096502 1.520936 2.624738 0.000000 6.117339 4.469827 6.225486 4.176856 7.604505 7.140465 1.508121 2.624127 1.510426 0.000000 5.137014 3.340238 5.008481 3.743048 4.302701 4.084772 2.600367 1.511053 3.706587 3.995876 0.000000 6.415877 4.416175 6.263739 4.868063 5.742972 5.522245 2.603033 1.509650 4.002679 3.699201 1.511962 0.000000 4.883400 4.155019 4.295447 2.411974 6.848110 6.513113 2.610959 3.868636 1.496094 2.630446 4.642163 5.129125 0.000000 4.265837 4.027525 2.949918 1.411601 5.954157 5.766857 3.314307 4.314178 2.517219 3.827670 4.647460 5.481163 1.413301 0.000000 6.047532 5.450367 5.273966 3.684784 8.197196 7.888923 3.607419 5.003953 2.524801 3.130237 5.903074 6.194253 1.394410 2.413269 0.000000 5.051903 5.258882 2.935172 2.463400 6.672458 6.640138 4.601052 5.667378 3.804613 5.002156 5.898756 6.748654 2.439350 1.399144 2.785209 0.000000 6.627652 6.414865 5.273703 4.206753 8.737352 8.551408 4.816963 6.208757 3.809516 4.489135 6.933007 7.340132 2.431588 2.796274 1.393657 2.419269 0.000000 6.190175 6.326074 4.259223 3.723790 8.054087 7.995046 5.213256 6.477767 4.299178 5.260610 6.921074 7.570681 2.803263 2.414583 2.404825 1.392479 1.392164 0.000000 3.469486 3.631852 1.222976 1.369905 3.631578 3.741351 4.266487 4.531137 4.110180 5.397438 4.040697 5.359933 3.706530 2.504707 4.895693 3.043152 5.198107 4.425494 0.000000 3.105188 3.202090 2.359217 2.405724 2.205231 2.275886 4.700865 4.474487 4.769292 5.973423 3.646330 5.132388 4.771168 3.776995 6.081844 4.494780 6.556767 5.873207 1.489538 0.000000 2.362488 2.376161 3.689114 3.108871 2.125929 1.332218 4.928306 4.387239 4.935837 6.107491 3.641376 5.118028 5.252096 4.497663 6.613232 5.404051 7.263501 6.736384 2.676570 1.420594 0.000000 4.262126 4.344730 2.907209 3.645750 1.352713 2.238395 5.632320 5.246485 5.949369 7.021551 4.096536 5.555419 5.972584 4.950733 7.260219 5.533683 7.675024 6.909584 2.519845 1.383502 2.204982 0.000000 1.370780 1.390492 4.553746 3.324442 3.529792 2.409018 4.854035 4.340518 4.546481 5.747621 4.061350 5.361366 5.013561 4.517055 6.319115 5.533479 7.083288 6.738799 3.433566 2.650681 1.489216 3.676281 0.000000 5.667702 5.662733 5.402158 5.985674 1.454793 2.421077 7.425110 6.607618 7.935704 8.848337 5.245523 6.554354 8.242529 7.356948 9.589893 8.035227 10.124092 9.414838 4.996648 3.629202 3.510973 2.524252 4.811470 0.000000 5.923618 4.419824 4.752571 3.242442 6.223810 6.116608 1.087357 2.180322 2.203624 2.201186 2.788538 2.812598 2.732748 3.213500 3.624630 4.323849 4.639676 4.919764 4.084520 4.679689 5.195498 5.466262 5.394147 7.379376 0.000000 4.986347 2.816555 6.156628 4.193596 5.818570 5.139528 2.180643 1.086141 2.825266 2.845256 2.211336 2.215798 4.227930 4.765600 5.340305 6.161441 6.615054 6.953607 5.035642 4.847847 4.452846 5.710753 4.076228 6.894188 3.103804 0.000000 4.025704 2.619217 5.240932 2.943015 6.384010 5.687144 2.207043 2.759495 1.088598 2.200801 3.818063 4.260990 2.189443 2.953029 3.224360 4.263516 4.454818 4.863516 4.223911 4.656515 4.528378 5.912775 3.849882 7.742034 3.081111 2.566559 0.000000 6.980774 5.467752 6.592205 4.721313 8.382589 8.025575 2.230549 3.506469 2.236992 1.083552 4.774415 4.361094 2.834788 4.104345 2.890069 5.070051 4.146857 5.078605 5.922366 6.672140 6.968727 7.682754 6.695908 9.620830 2.475610 3.869309 3.101617 0.000000 6.389261 4.588228 7.090874 4.942653 8.051617 7.450818 2.231257 2.820479 2.228712 1.084223 4.320970 3.846533 3.515929 4.717603 3.969167 5.935903 5.357195 6.192097 6.165632 6.570116 6.487663 7.624742 5.951875 9.258083 3.100764 2.673914 2.466937 1.823314 0.000000 5.184184 3.733004 4.170231 3.280754 3.959708 4.035911 2.774014 2.229429 3.824282 4.278179 1.084406 2.234581 4.430480 4.195334 5.681829 5.304993 6.547224 6.376886 3.358871 3.126364 3.532734 3.466379 4.248595 4.938864 2.576925 3.097917 4.116922 4.906528 4.832786 0.000000 4.808990 3.061550 5.300614 4.136565 3.712707 3.331744 3.492536 2.238521 4.382786 4.802255 1.083392 2.243262 5.343076 5.233926 6.667564 6.482805 7.688513 7.599292 4.266175 3.502105 3.145660 3.839830 3.568563 4.567893 3.812995 2.497736 4.247556 5.677571 4.988725 1.819921 0.000000 6.930566 4.841971 7.206969 5.783752 6.174538 5.860074 3.499119 2.238746 4.805396 4.388094 2.239680 1.083785 6.050562 6.454104 7.102890 7.757416 8.304804 8.582916 6.252999 5.851059 5.628200 6.200190 5.777129 6.843364 3.845138 2.506701 4.909919 5.091207 4.289603 3.119827 2.546389 0.000000 7.179505 5.279299 6.404064 5.190205 6.311158 6.272347 2.778559 2.228122 4.294190 3.807323 2.234165 1.084490 5.251382 5.630374 6.178123 6.789026 7.250701 7.508994 5.655625 5.617171 5.837315 5.959917 6.205120 7.083112 2.620362 3.103645 4.788331 4.215981 4.109967 2.524135 3.122937 1.821844 0.000000 6.709307 5.886033 6.282455 4.546707 8.953238 8.569161 3.742954 5.142058 2.719048 2.836747 6.246629 6.303351 2.137456 3.393014 1.084165 3.869364 2.150886 3.389059 5.819249 6.905038 7.316649 8.091014 6.905931 10.332783 3.892933 5.384253 3.395421 2.404840 3.512473 6.169092 7.038863 7.128276 6.265178 0.000000 5.041095 5.567111 2.302275 2.700607 6.309200 6.414845 5.330995 6.239487 4.663146 5.918628 6.230872 7.235482 3.413789 2.147470 3.864272 1.079126 3.399380 2.153457 2.772154 4.219536 5.261593 5.112838 5.581133 7.615067 4.992615 6.760530 5.033519 6.044722 6.847881 5.530569 6.718153 8.243759 7.292070 4.948420 0.000000 7.621232 7.415688 6.280624 5.290473 9.818548 9.632264 5.668339 7.103684 4.676267 5.144525 7.907070 8.204090 3.409725 3.880178 2.152631 3.402677 1.083913 2.155192 6.267163 7.637845 8.340600 8.744078 8.117646 11.201145 5.483569 7.489513 5.323117 4.638772 5.947098 7.540946 8.694831 9.151010 8.053640 2.479037 4.297730 0.000000 2.989312 2.145859 3.150799 1.009414 4.428856 3.997257 2.695226 2.966390 2.336256 3.677135 3.065060 4.182761 2.518381 2.053881 3.901465 3.323513 4.698781 4.461284 2.026676 2.477281 2.752025 3.755240 2.727749 5.842322 2.983955 3.256635 2.249946 4.410936 4.291892 2.872726 3.387640 5.014119 4.666781 4.583699 3.681692 5.761771 0.000000 6.935706 7.280786 4.708548 4.599974 8.713958 8.738960 6.264747 7.522212 5.383256 6.318314 7.889781 8.571458 3.887410 3.392579 3.391118 2.141197 2.152452 1.084173 5.099456 6.570875 7.510868 7.518706 7.578225 10.036690 5.904216 8.020771 5.930156 6.073261 7.253938 7.276483 8.555283 9.599985 8.466682 4.290248 2.471283 2.488074 5.415871 0.000000 5.213378 5.320066 2.867762 4.149091 2.139336 3.256204 6.121756 5.858357 6.521569 7.537260 4.659704 6.021402 6.399398 5.305189 7.604292 5.698569 7.890089 7.032749 2.903934 2.231307 3.267867 1.077698 4.720951 2.845671 5.771659 6.458493 6.632189 8.086721 8.231009 3.853839 4.551408 6.722289 6.255324 8.476861 5.168796 8.927813 4.434645 7.540356 0.000000 2.010536 2.010348 5.561917 4.407816 3.815212 2.506674 5.629290 4.909623 5.386019 6.470965 4.601355 5.817999 5.992671 5.584446 7.280553 6.610323 8.095424 7.795111 4.470172 3.510525 2.146561 4.300434 1.090351 4.881502 6.249916 4.475190 4.590246 7.475221 6.526155 4.946434 3.904383 6.049670 6.755237 7.794524 6.650198 9.111933 3.756951 8.634264 5.375860 0.000000 6.361297 6.412517 5.318451 6.266068 2.078025 3.305846 7.799222 7.102704 8.361685 9.263101 5.690162 6.962982 8.537224 7.568273 9.836253 8.111951 10.265708 9.473906 5.144878 3.959379 4.196525 2.639314 5.603454 1.089045 7.604031 7.524944 8.290107 9.948510 9.767640 5.204131 5.169785 7.334968 7.345982 10.627378 7.605420 11.325240 6.268604 10.017824 2.519744 5.806792 0.000000 6.138234 5.772933 6.086330 6.400931 2.095032 2.757261 7.365134 6.379991 8.031811 8.791866 4.972227 6.132768 8.512990 7.772966 9.880149 8.581680 10.532087 9.938030 5.562160 4.180028 3.908554 3.192119 5.096450 1.090974 7.360558 6.636460 7.836465 9.589353 9.117727 4.817155 4.209843 6.275084 6.686939 10.539351 8.269011 11.606702 6.119384 10.631138 3.546716 5.060517 1.781469 0.000000 5.766898 6.052307 5.999058 6.599084 2.089303 2.691649 8.230609 7.398258 8.615669 9.603699 6.110856 7.444758 8.905414 7.983305 10.254137 8.619705 10.761387 10.011289 5.603433 4.206800 3.883031 3.236363 5.023328 1.090259 8.261394 7.571953 8.317344 10.419215 9.969177 5.877822 5.349836 7.682927 8.045554 11.012769 8.148659 11.840952 6.453030 10.602106 3.619277 4.926859 1.781082 1.780566 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2069,-1.0902,2.7312;.7965,.9427,1.9929;.3033,-2.5125,-1.3667;-.5734,-.8505,-.04;3.9525,-.5999,-.6036;3.6742,-.1236,.6218;-1.6135,2.1813,-.5353;-.3253,2.8992,-.2898;-2.2484,1.3204,.546;-2.9016,2.6136,.1191;.9337,2.4417,-.9889;.2848,3.7512,-1.3766;-2.8239,-.0146,.1928;-1.9621,-1.0889,-.1244;-4.2006,-.234,.1624;-2.4891,-2.3354,-.4799;-4.731,-1.4744,-.1876;-3.8691,-2.5187,-.511;.4483,-1.5529,-.6225;1.8097,-1.033,-.3143;2.3795,-.3757,.8088;2.8717,-1.1617,-1.1917;1.7999,-.0099,2.131;5.2974,-.4652,-1.1417;-1.7192,1.7846,-1.5422;-.1974,3.2549,.7284;-1.7435,1.3611,1.5096;-3.8107,2.5594,-.468;-2.8631,3.446,.8128;.8481,1.6101,-1.6796;1.866,2.4665,-.4376;.7783,4.6736,-1.0934;-.2348,3.7961,-2.3274;-4.8631,.5859,.4159;-1.8204,-3.1418,-.7385;-5.8048,-1.6209,-.2079;-.3149,.0162,.4083;-4.2667,-3.4882,-.7892;2.9047,-1.612,-2.1702;2.5547,.3999,2.8026;5.3427,-.9792,-2.1008;5.539,.5896,-1.2799;6.0125,-.9138,-.4518; 0.3473774 0.1812372 0.1506097 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= 642 RedAO= T EigKep= 1.03D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.67D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82184613118 -1136.82184613 1 1.132256135994e+03 -6.916360018915e+03 2.516999468096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 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 78.06% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.17D+02 9.27D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 6.46D+01 1.67D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 6.92D-01 1.09D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 3.51D-03 7.00D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 9.99D-06 2.10D-04. 119 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.53D-08 6.53D-06. 42 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.95D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.28D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 809 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.733 13.358 225.664 -15.197 15.362 174.638 421.990 9.894 341.809 -20.622 42.678 291.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123740.800S 2021-12-24T15:07:04.000 -24.70346 -24.69933 -19.09598 -14.42720 -14.36382 -14.35263 -10.35595 -10.28982 -10.24066 -10.23640 -10.23187 -10.21854 -10.20302 -10.18535 -10.18509 -10.18345 -10.18307 -10.17532 -10.17288 -10.17241 -10.17113 -10.16979 -10.16768 -10.16623 -1.26815 -1.21058 -1.09050 -1.04935 -0.94859 -0.88631 -0.88372 -0.85618 -0.83984 -0.82460 -0.77095 -0.75382 -0.74821 -0.71095 -0.66337 -0.64614 -0.63987 -0.62338 -0.61192 -0.60470 -0.58485 -0.57791 -0.57325 -0.56716 -0.56138 -0.55527 -0.53880 -0.51730 -0.51075 -0.50261 -0.49880 -0.49090 -0.47680 -0.45852 -0.45351 -0.45047 -0.44926 -0.44305 -0.43504 -0.43007 -0.42671 -0.42548 -0.41971 -0.41838 -0.41433 -0.38969 -0.37886 -0.37155 -0.36879 -0.36108 -0.35718 -0.34564 -0.34271 -0.33606 -0.31818 -0.31007 -0.29276 -0.28744 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2.22100 2.23613 2.26017 2.26462 2.27525 2.28413 2.29519 2.31409 2.31918 2.33476 2.35209 2.35817 2.36787 2.37926 2.40003 2.40203 2.42481 2.43695 2.45013 2.45305 2.46088 2.47130 2.47623 2.48283 2.48874 2.50360 2.52145 2.54038 2.56349 2.56881 2.58490 2.59089 2.61070 2.62498 2.63519 2.64267 2.64883 2.65948 2.66181 2.68192 2.70128 2.70983 2.71244 2.71797 2.72452 2.73770 2.74713 2.75937 2.76432 2.77539 2.78013 2.79067 2.79274 2.79697 2.81106 2.82219 2.82657 2.84796 2.85339 2.86734 2.87532 2.88528 2.88958 2.90273 2.91612 2.92213 2.93147 2.94066 2.94315 2.94832 2.95225 2.95829 2.97076 2.98605 3.00594 3.01132 3.02045 3.03124 3.03357 3.04960 3.06921 3.07925 3.08924 3.09948 3.12784 3.15736 3.16945 3.19568 3.22752 3.25261 3.28757 3.30811 3.32801 3.36717 3.36861 3.38473 3.40999 3.43094 3.45027 3.46337 3.50221 3.53306 3.55149 3.56097 3.57949 3.60484 3.61123 3.62099 3.63834 3.67579 3.68712 3.70782 3.71197 3.75260 3.77528 3.78443 3.78878 3.79961 3.83733 3.85255 3.86021 3.87810 3.89872 3.94181 3.96523 4.00202 4.01814 4.01955 4.03983 4.06000 4.08174 4.11105 4.14179 4.16695 4.20149 4.22403 4.28078 4.35302 4.37304 4.42739 4.55547 4.61494 4.62716 4.78549 4.85831 4.89248 4.91205 4.98078 5.12323 5.12805 5.29427 5.43094 5.81129 6.39043 6.40709 6.42352 6.48187 6.59563 6.71828 23.62336 23.67981 23.77352 23.87258 23.88984 23.90164 23.91096 23.91371 23.92718 23.94435 23.96896 23.97291 24.00544 24.01297 24.07495 24.10943 24.12008 24.20103 35.50282 35.57922 35.66056 50.05215 66.77777 66.83590 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 O N N N 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 H H H -0.068013 -0.072988 -0.300362 0.010307 0.035018 0.015030 0.059781 -0.095506 -0.699075 -0.470093 -0.294704 -0.398664 1.002062 0.290712 -0.401753 -0.129799 -0.512604 -0.301795 -0.485585 0.960910 -1.031924 0.132961 -0.099861 -0.242278 0.147815 0.146454 0.202707 0.143616 0.142443 0.158878 0.161149 0.144106 0.142658 0.120839 0.156126 0.121457 0.304122 0.125036 0.147967 0.205096 0.153957 0.187602 0.186196 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O N N N C C C C C C C C C C C C C C C C C C -0.068013 -0.072988 -0.300362 0.314429 0.035018 0.015030 0.207596 0.050947 -0.496367 -0.184035 0.025323 -0.111900 1.002062 0.290712 -0.280914 0.026328 -0.391147 -0.176760 -0.485585 0.960910 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Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_trans 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2130.3297819968 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 -0.0472133031 0.000000 2.201478 0.000000 4.430885 4.844534 0.000000 3.302494 3.037262 2.300263 0.000000 4.347403 4.368296 4.190190 4.567747 0.000000 3.386986 3.361257 4.585218 4.359819 1.343819 0.000000 5.415494 3.705948 5.137807 3.243249 6.222562 5.883090 0.000000 5.233579 3.208943 5.553586 3.766217 5.535575 5.095548 1.495044 0.000000 4.746090 3.392278 4.986064 2.803875 6.592431 6.096502 1.520936 2.624738 0.000000 6.117339 4.469827 6.225486 4.176856 7.604505 7.140465 1.508121 2.624127 1.510426 0.000000 5.137014 3.340238 5.008481 3.743048 4.302701 4.084772 2.600367 1.511053 3.706587 3.995876 0.000000 6.415877 4.416175 6.263739 4.868063 5.742972 5.522245 2.603033 1.509650 4.002679 3.699201 1.511962 0.000000 4.883400 4.155019 4.295447 2.411974 6.848110 6.513113 2.610959 3.868636 1.496094 2.630446 4.642163 5.129125 0.000000 4.265837 4.027525 2.949918 1.411601 5.954157 5.766857 3.314307 4.314178 2.517219 3.827670 4.647460 5.481163 1.413301 0.000000 6.047532 5.450367 5.273966 3.684784 8.197196 7.888923 3.607419 5.003953 2.524801 3.130237 5.903074 6.194253 1.394410 2.413269 0.000000 5.051903 5.258882 2.935172 2.463400 6.672458 6.640138 4.601052 5.667378 3.804613 5.002156 5.898756 6.748654 2.439350 1.399144 2.785209 0.000000 6.627652 6.414865 5.273703 4.206753 8.737352 8.551408 4.816963 6.208757 3.809516 4.489135 6.933007 7.340132 2.431588 2.796274 1.393657 2.419269 0.000000 6.190175 6.326074 4.259223 3.723790 8.054087 7.995046 5.213256 6.477767 4.299178 5.260610 6.921074 7.570681 2.803263 2.414583 2.404825 1.392479 1.392164 0.000000 3.469486 3.631852 1.222976 1.369905 3.631578 3.741351 4.266487 4.531137 4.110180 5.397438 4.040697 5.359933 3.706530 2.504707 4.895693 3.043152 5.198107 4.425494 0.000000 3.105188 3.202090 2.359217 2.405724 2.205231 2.275886 4.700865 4.474487 4.769292 5.973423 3.646330 5.132388 4.771168 3.776995 6.081844 4.494780 6.556767 5.873207 1.489538 0.000000 2.362488 2.376161 3.689114 3.108871 2.125929 1.332218 4.928306 4.387239 4.935837 6.107491 3.641376 5.118028 5.252096 4.497663 6.613232 5.404051 7.263501 6.736384 2.676570 1.420594 0.000000 4.262126 4.344730 2.907209 3.645750 1.352713 2.238395 5.632320 5.246485 5.949369 7.021551 4.096536 5.555419 5.972584 4.950733 7.260219 5.533683 7.675024 6.909584 2.519845 1.383502 2.204982 0.000000 1.370780 1.390492 4.553746 3.324442 3.529792 2.409018 4.854035 4.340518 4.546481 5.747621 4.061350 5.361366 5.013561 4.517055 6.319115 5.533479 7.083288 6.738799 3.433566 2.650681 1.489216 3.676281 0.000000 5.667702 5.662733 5.402158 5.985674 1.454793 2.421077 7.425110 6.607618 7.935704 8.848337 5.245523 6.554354 8.242529 7.356948 9.589893 8.035227 10.124092 9.414838 4.996648 3.629202 3.510973 2.524252 4.811470 0.000000 5.923618 4.419824 4.752571 3.242442 6.223810 6.116608 1.087357 2.180322 2.203624 2.201186 2.788538 2.812598 2.732748 3.213500 3.624630 4.323849 4.639676 4.919764 4.084520 4.679689 5.195498 5.466262 5.394147 7.379376 0.000000 4.986347 2.816555 6.156628 4.193596 5.818570 5.139528 2.180643 1.086141 2.825266 2.845256 2.211336 2.215798 4.227930 4.765600 5.340305 6.161441 6.615054 6.953607 5.035642 4.847847 4.452846 5.710753 4.076228 6.894188 3.103804 0.000000 4.025704 2.619217 5.240932 2.943015 6.384010 5.687144 2.207043 2.759495 1.088598 2.200801 3.818063 4.260990 2.189443 2.953029 3.224360 4.263516 4.454818 4.863516 4.223911 4.656515 4.528378 5.912775 3.849882 7.742034 3.081111 2.566559 0.000000 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9.969177 5.877822 5.349836 7.682927 8.045554 11.012769 8.148659 11.840952 6.453030 10.602106 3.619277 4.926859 1.781082 1.780566 0.000000 C18H19F2N3O 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 0 312.20890639999976 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0.3473774 0.1812372 0.1506097 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= 642 RedAO= T EigKep= 1.03D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.67D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82184613135 -1136.82184613 1 1.132256135749e+03 -6.916360019581e+03 2.516999469007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. PT813.100S 2021-12-24T15:07:39.000 -24.70346 -24.69933 -19.09598 -14.42720 -14.36382 -14.35263 -10.35595 -10.28982 -10.24066 -10.23640 -10.23187 -10.21854 -10.20302 -10.18535 -10.18509 -10.18345 -10.18307 -10.17532 -10.17288 -10.17241 -10.17113 -10.16979 -10.16768 -10.16623 -1.26815 -1.21058 -1.09050 -1.04935 -0.94859 -0.88631 -0.88372 -0.85618 -0.83984 -0.82460 -0.77095 -0.75382 -0.74821 -0.71095 -0.66337 -0.64614 -0.63987 -0.62338 -0.61192 -0.60470 -0.58485 -0.57791 -0.57325 -0.56716 -0.56138 -0.55527 -0.53880 -0.51730 -0.51075 -0.50261 -0.49880 -0.49090 -0.47680 -0.45852 -0.45351 -0.45047 -0.44926 -0.44305 -0.43504 -0.43007 -0.42671 -0.42548 -0.41971 -0.41838 -0.41433 -0.38969 -0.37886 -0.37155 -0.36879 -0.36108 -0.35718 -0.34564 -0.34271 -0.33606 -0.31818 -0.31007 -0.29276 -0.28744 -0.28128 -0.27220 -0.26384 -0.24269 -0.22229 -0.04211 -0.03013 -0.01060 -0.01051 0.00070 0.00611 0.00981 0.01482 0.01742 0.02189 0.02489 0.03190 0.03331 0.03770 0.04029 0.04520 0.05147 0.05279 0.05619 0.06077 0.06154 0.06777 0.07002 0.07378 0.07739 0.08127 0.08506 0.08984 0.09157 0.09261 0.10151 0.10300 0.10780 0.10994 0.11466 0.11532 0.11963 0.12166 0.12762 0.13069 0.13364 0.13738 0.13887 0.14277 0.14521 0.14707 0.15187 0.15238 0.15594 0.15763 0.16149 0.16405 0.16716 0.16844 0.17024 0.17529 0.17681 0.18060 0.18220 0.18438 0.18771 0.19009 0.19174 0.19298 0.19656 0.20117 0.20201 0.20371 0.20754 0.21015 0.21301 0.21540 0.21867 0.21969 0.22253 0.22493 0.22753 0.23152 0.23308 0.23476 0.23787 0.24533 0.24854 0.25140 0.25302 0.25435 0.25908 0.25997 0.26276 0.26392 0.26674 0.26871 0.27180 0.27531 0.27705 0.28090 0.28454 0.28683 0.29062 0.29579 0.29674 0.29912 0.30179 0.30689 0.31059 0.31441 0.31701 0.32003 0.32436 0.32759 0.33057 0.33893 0.34163 0.34282 0.34695 0.35125 0.36008 0.36140 0.36415 0.37014 0.37760 0.38055 0.38670 0.38848 0.39364 0.39566 0.39840 0.40363 0.40499 0.40961 0.41975 0.42433 0.43323 0.44178 0.44462 0.45123 0.46005 0.46458 0.46767 0.46978 0.47491 0.48129 0.48349 0.50162 0.50525 0.51012 0.51335 0.51573 0.52693 0.53293 0.53977 0.54391 0.55872 0.56037 0.56222 0.56895 0.57598 0.58058 0.58857 0.59167 0.59199 0.60696 0.60817 0.61159 0.61925 0.62830 0.63261 0.63691 0.64088 0.64949 0.65025 0.65937 0.66275 0.66654 0.67024 0.68413 0.68584 0.68759 0.68997 0.69158 0.69448 0.69960 0.70352 0.70602 0.71026 0.71508 0.71725 0.72267 0.73175 0.73348 0.73695 0.74507 0.74722 0.75253 0.75555 0.76403 0.77201 0.78246 0.78440 0.78750 0.79397 0.79901 0.80154 0.80776 0.81775 0.82225 0.82514 0.83532 0.84596 0.85284 0.86344 0.87052 0.87170 0.87984 0.88527 0.89813 0.90626 0.91529 0.91914 0.93353 0.93874 0.94308 0.95528 0.96221 0.96502 0.97431 0.97771 0.98430 0.99660 1.00573 1.01882 1.03186 1.03840 1.04305 1.04638 1.05237 1.06306 1.07542 1.09106 1.09407 1.09919 1.10992 1.12688 1.13564 1.13900 1.14794 1.15924 1.16603 1.17705 1.19807 1.20642 1.22631 1.23204 1.23835 1.24884 1.26468 1.27553 1.28417 1.29484 1.30513 1.31143 1.31454 1.33051 1.34537 1.35696 1.36895 1.37441 1.38341 1.39725 1.40080 1.41155 1.42372 1.42954 1.44599 1.46824 1.47014 1.47888 1.48749 1.49910 1.50338 1.50737 1.51648 1.51978 1.52274 1.52968 1.53150 1.53632 1.54230 1.54944 1.55778 1.56231 1.56882 1.57676 1.58234 1.58602 1.59168 1.59586 1.60305 1.61358 1.62066 1.62719 1.63232 1.63630 1.65019 1.65529 1.66901 1.67490 1.68186 1.69351 1.70680 1.71336 1.72014 1.72555 1.73984 1.74887 1.75126 1.75750 1.76656 1.77495 1.78135 1.78948 1.79821 1.80398 1.80826 1.81642 1.83138 1.83359 1.83904 1.85047 1.85492 1.85915 1.87605 1.88629 1.88931 1.89436 1.90635 1.91814 1.92144 1.92817 1.93323 1.94631 1.95307 1.95665 1.96596 1.97784 1.98778 1.99954 2.00842 2.02233 2.02570 2.03815 2.04938 2.05472 2.05948 2.06707 2.06937 2.08232 2.08684 2.09588 2.10251 2.13991 2.14385 2.15211 2.16262 2.16657 2.17812 2.18555 2.21035 2.21275 2.22100 2.23613 2.26017 2.26462 2.27525 2.28413 2.29519 2.31409 2.31918 2.33476 2.35209 2.35817 2.36787 2.37926 2.40003 2.40203 2.42481 2.43695 2.45013 2.45305 2.46088 2.47130 2.47623 2.48283 2.48874 2.50360 2.52145 2.54038 2.56349 2.56881 2.58490 2.59089 2.61070 2.62498 2.63519 2.64267 2.64883 2.65948 2.66181 2.68192 2.70128 2.70983 2.71244 2.71797 2.72452 2.73770 2.74713 2.75937 2.76432 2.77539 2.78013 2.79067 2.79274 2.79697 2.81106 2.82219 2.82657 2.84796 2.85339 2.86734 2.87532 2.88528 2.88958 2.90273 2.91612 2.92213 2.93147 2.94066 2.94315 2.94832 2.95225 2.95829 2.97076 2.98605 3.00594 3.01132 3.02045 3.03124 3.03357 3.04960 3.06921 3.07925 3.08924 3.09948 3.12784 3.15736 3.16945 3.19568 3.22752 3.25261 3.28757 3.30811 3.32801 3.36717 3.36861 3.38473 3.40999 3.43094 3.45027 3.46337 3.50221 3.53306 3.55149 3.56097 3.57949 3.60484 3.61123 3.62099 3.63834 3.67579 3.68712 3.70782 3.71197 3.75260 3.77528 3.78443 3.78878 3.79961 3.83733 3.85255 3.86021 3.87810 3.89873 3.94181 3.96523 4.00202 4.01814 4.01955 4.03983 4.06000 4.08174 4.11105 4.14179 4.16695 4.20149 4.22403 4.28078 4.35302 4.37304 4.42739 4.55547 4.61494 4.62716 4.78549 4.85831 4.89248 4.91205 4.98078 5.12323 5.12805 5.29427 5.43094 5.81129 6.39043 6.40709 6.42352 6.48187 6.59563 6.71828 23.62336 23.67981 23.77352 23.87258 23.88984 23.90164 23.91096 23.91371 23.92718 23.94435 23.96896 23.97291 24.00544 24.01297 24.07495 24.10943 24.12008 24.20103 35.50282 35.57922 35.66056 50.05215 66.77777 66.83590 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 O N N N 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 H H H -0.068013 -0.072988 -0.300362 0.010307 0.035017 0.015030 0.059781 -0.095506 -0.699074 -0.470093 -0.294704 -0.398664 1.002062 0.290712 -0.401753 -0.129799 -0.512604 -0.301796 -0.485585 0.960910 -1.031924 0.132961 -0.099861 -0.242278 0.147815 0.146454 0.202707 0.143616 0.142443 0.158878 0.161149 0.144106 0.142658 0.120839 0.156126 0.121457 0.304122 0.125036 0.147967 0.205095 0.153957 0.187602 0.186196 -0.00000 3.8729 2.6453 -1.2097 4.8436 -113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453 20.4639 -12.1228 -8.3411 -3.2753 -8.2496 1.6453 129.7217 9.5069 24.6394 1.3674 -27.8755 -41.8378 41.5785 12.4718 18.9150 6.0124 -5555.1202 -2909.7048 -1124.6501 -99.8081 -216.8623 57.8699 16.6882 13.4857 24.9367 -1492.9664 -1230.6431 -705.6001 68.4597 18.2821 -37.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_trans CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8218461 RMSD=3.469e-09 Dipole=1.5443493,1.0165824,-0.4614023 Quadrupole=15.152533,-8.9389178,-6.2136151,-2.8317005,-6.0709746,1.3027022 PG=C01 [X(C18H19F2N3O1)] 0 1.1800086409 -1.0864221798 2.6910598112 0 0.8099650558 0.9608900949 1.97127884 0 0.2626718782 -2.4520560795 -1.4230958667 0 -0.5868841731 -0.7867367086 -0.0828805719 0 3.944642389 -0.6154588032 -0.6308229723 0 3.6714386513 -0.1458455761 0.5982710666 0 -1.5686565359 2.2685618143 -0.5518545109 0 -0.2680641265 2.9599241567 -0.295663911 0 -2.2228257417 1.4093812602 0.5191810305 0 -2.8504937994 2.7186405578 0.1029361219 0 0.9843704636 2.4856757064 -0.9955042485 0 0.3612111084 3.8107018679 -1.3723408985 0 -2.8220915426 0.0887956089 0.151444102 0 -1.9795776024 -0.9983548517 -0.17366091 0 -4.2025546533 -0.104508654 0.1149182909 0 -2.5286290375 -2.2312214584 -0.5426936101 0 -4.7549496016 -1.3312661018 -0.248683677 0 -3.9117148369 -2.3884058307 -0.5796368427 0 0.4232858591 -1.502551681 -0.6692289636 0 1.7931803989 -1.0111119014 -0.3520540423 0 2.3716653902 -0.3754476802 0.7790401164 0 2.8552772799 -1.1512869747 -1.2274842243 0 1.7949582299 -0.0116880655 2.1029930905 0 5.2934446768 -0.5008073512 -1.1637477522 0 -1.6786485236 1.8836872978 -1.5628529606 0 -0.1366452125 3.3033349527 0.7263442034 0 -1.7202750937 1.4313280128 1.4845859816 0 -3.758644337 2.6870512402 -0.487274978 0 -2.7986047738 3.5434056159 0.8047984182 0 0.8853909588 1.6624822319 -1.6944268229 0 1.9152397411 2.4877289768 -0.4412340131 0 0.8710210162 4.7209338661 -1.0788066701 0 -0.1544898547 3.8745518249 -2.3242307786 0 -4.8503974164 0.7251895026 0.3743669722 0 -1.8742829257 -3.0475350734 -0.8072222415 0 -5.8312061691 -1.4574599911 -0.2734606909 0 -0.3136790924 0.0706001453 0.3745574519 0 -4.3265218072 -3.347582425 -0.8683351537 0 2.8829388592 -1.5926337461 -2.2102760869 0 2.5551894376 0.3775026359 2.7808169378 0 5.3321051614 -1.0062343581 -2.127629224 0 5.5550868049 0.5506587879 -1.290971872 0 5.9979433512 -0.9693011903 -0.4760998179 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.18,-1.0864,2.6911;.81,.9609,1.9713;.2627,-2.4521,-1.4231;-.5869,-.7867,-.0829;3.9446,-.6155,-.6308;3.6714,-.1458,.5983;-1.5687,2.2686,-.5519;-.2681,2.9599,-.2957;-2.2228,1.4094,.5192;-2.8505,2.7186,.1029;.9844,2.4857,-.9955;.3612,3.8107,-1.3723;-2.8221,.0888,.1514;-1.9796,-.9984,-.1737;-4.2026,-.1045,.1149;-2.5286,-2.2312,-.5427;-4.755,-1.3313,-.2487;-3.9117,-2.3884,-.5796;.4233,-1.5026,-.6692;1.7932,-1.0111,-.3521;2.3717,-.3754,.779;2.8553,-1.1513,-1.2275;1.795,-.0117,2.103;5.2934,-.5008,-1.1637;-1.6786,1.8837,-1.5629;-.1366,3.3033,.7263;-1.7203,1.4313,1.4846;-3.7586,2.6871,-.4873;-2.7986,3.5434,.8048;.8854,1.6625,-1.6944;1.9152,2.4877,-.4412;.871,4.7209,-1.0788;-.1545,3.8746,-2.3242;-4.8504,.7252,.3744;-1.8743,-3.0475,-.8072;-5.8312,-1.4575,-.2735;-.3137,.0706,.3746;-4.3265,-3.3476,-.8683;2.8829,-1.5926,-2.2103;2.5552,.3775,2.7808;5.3321,-1.0062,-2.1276;5.5551,.5507,-1.291;5.9979,-.9693,-.4761; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sedaxane_trans 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.3473774 0.1812372 0.1506097 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= 642 RedAO= T EigKep= 1.03D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 6.67D-07 NBFU= 639 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82184613135 -1136.82184613 1 1.132256135749e+03 -6.916360019581e+03 2.516999469007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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 4.4034 281.57 0.2841 0.000 87 88 0.69496 -1136.66002475 2 Singlet-A 4.6536 266.43 0.0140 0.000 83 88 0.12779 85 88 -0.37849 86 88 0.49933 87 91 0.25913 3 Singlet-A 4.6923 264.23 0.0020 0.000 87 89 0.69887 4 Singlet-A 4.7997 258.32 0.0119 0.000 83 88 -0.17866 84 88 -0.13896 85 88 0.49255 86 88 0.26451 87 91 0.29535 5 Singlet-A 5.2036 238.27 0.0866 0.000 84 88 -0.17133 85 88 -0.16117 86 88 -0.40820 86 92 0.16498 87 90 0.11321 87 91 0.45701 6 Singlet-A 5.3091 233.53 0.0020 0.000 86 89 0.69722 7 Singlet-A 5.3542 231.56 0.0074 0.000 87 90 0.66859 87 91 -0.18074 8 Singlet-A 5.5249 224.41 0.0199 0.000 83 88 -0.10372 86 91 -0.27389 87 90 0.12891 87 91 0.10317 87 92 0.60251 9 Singlet-A 5.5866 221.93 0.0045 0.000 81 88 0.10820 85 89 0.66766 10 Singlet-A 5.6312 220.17 0.0037 0.000 84 88 0.10180 87 93 0.43655 87 94 0.47238 87 95 0.17557 87 96 0.13700 PT42586S 2021-12-24T15:37:16.000 -24.70346 -24.69933 -19.09598 -14.42720 -14.36382 -14.35263 -10.35595 -10.28982 -10.24066 -10.23640 -10.23187 -10.21854 -10.20302 -10.18535 -10.18509 -10.18345 -10.18307 -10.17532 -10.17288 -10.17241 -10.17113 -10.16979 -10.16768 -10.16623 -1.26815 -1.21058 -1.09050 -1.04935 -0.94859 -0.88631 -0.88372 -0.85618 -0.83984 -0.82460 -0.77095 -0.75382 -0.74821 -0.71095 -0.66337 -0.64614 -0.63987 -0.62338 -0.61192 -0.60470 -0.58485 -0.57791 -0.57325 -0.56716 -0.56138 -0.55527 -0.53880 -0.51730 -0.51075 -0.50261 -0.49880 -0.49090 -0.47680 -0.45852 -0.45351 -0.45047 -0.44926 -0.44305 -0.43504 -0.43007 -0.42671 -0.42548 -0.41971 -0.41838 -0.41433 -0.38969 -0.37886 -0.37155 -0.36879 -0.36108 -0.35718 -0.34564 -0.34271 -0.33606 -0.31818 -0.31007 -0.29276 -0.28744 -0.28128 -0.27220 -0.26384 -0.24269 -0.22229 -0.04211 -0.03013 -0.01060 -0.01051 0.00070 0.00611 0.00981 0.01482 0.01742 0.02189 0.02489 0.03190 0.03331 0.03770 0.04029 0.04520 0.05147 0.05279 0.05619 0.06077 0.06154 0.06777 0.07002 0.07378 0.07739 0.08127 0.08506 0.08984 0.09157 0.09261 0.10151 0.10300 0.10780 0.10994 0.11466 0.11532 0.11963 0.12166 0.12762 0.13069 0.13364 0.13738 0.13887 0.14277 0.14521 0.14707 0.15187 0.15238 0.15594 0.15763 0.16149 0.16405 0.16716 0.16844 0.17024 0.17529 0.17681 0.18060 0.18220 0.18438 0.18771 0.19009 0.19174 0.19298 0.19656 0.20117 0.20201 0.20371 0.20754 0.21015 0.21301 0.21540 0.21867 0.21969 0.22253 0.22493 0.22753 0.23152 0.23308 0.23476 0.23787 0.24533 0.24854 0.25140 0.25302 0.25435 0.25908 0.25997 0.26276 0.26392 0.26674 0.26871 0.27180 0.27531 0.27705 0.28090 0.28454 0.28683 0.29062 0.29579 0.29674 0.29912 0.30179 0.30689 0.31059 0.31441 0.31701 0.32003 0.32436 0.32759 0.33057 0.33893 0.34163 0.34282 0.34695 0.35125 0.36008 0.36140 0.36415 0.37014 0.37760 0.38055 0.38670 0.38848 0.39364 0.39566 0.39840 0.40363 0.40499 0.40961 0.41975 0.42433 0.43323 0.44178 0.44462 0.45123 0.46005 0.46458 0.46767 0.46978 0.47491 0.48129 0.48349 0.50162 0.50525 0.51012 0.51335 0.51573 0.52693 0.53293 0.53977 0.54391 0.55872 0.56037 0.56222 0.56895 0.57598 0.58058 0.58857 0.59167 0.59199 0.60696 0.60817 0.61159 0.61925 0.62830 0.63261 0.63691 0.64088 0.64949 0.65025 0.65937 0.66275 0.66654 0.67024 0.68413 0.68584 0.68759 0.68997 0.69158 0.69448 0.69960 0.70352 0.70602 0.71026 0.71508 0.71725 0.72267 0.73175 0.73348 0.73695 0.74507 0.74722 0.75253 0.75555 0.76403 0.77201 0.78246 0.78440 0.78750 0.79397 0.79901 0.80154 0.80776 0.81775 0.82225 0.82514 0.83532 0.84596 0.85284 0.86344 0.87052 0.87170 0.87984 0.88527 0.89813 0.90626 0.91529 0.91914 0.93353 0.93874 0.94308 0.95528 0.96221 0.96502 0.97431 0.97771 0.98430 0.99660 1.00573 1.01882 1.03186 1.03840 1.04305 1.04638 1.05237 1.06306 1.07542 1.09106 1.09407 1.09919 1.10992 1.12688 1.13564 1.13900 1.14794 1.15924 1.16603 1.17705 1.19807 1.20642 1.22631 1.23204 1.23835 1.24884 1.26468 1.27553 1.28417 1.29484 1.30513 1.31143 1.31454 1.33051 1.34537 1.35696 1.36895 1.37441 1.38341 1.39725 1.40080 1.41155 1.42372 1.42954 1.44599 1.46824 1.47014 1.47888 1.48749 1.49910 1.50338 1.50737 1.51648 1.51978 1.52274 1.52968 1.53150 1.53632 1.54230 1.54944 1.55778 1.56231 1.56882 1.57676 1.58234 1.58602 1.59168 1.59586 1.60305 1.61358 1.62066 1.62719 1.63232 1.63630 1.65019 1.65529 1.66901 1.67490 1.68186 1.69351 1.70680 1.71336 1.72014 1.72555 1.73984 1.74887 1.75126 1.75750 1.76656 1.77495 1.78135 1.78948 1.79821 1.80398 1.80826 1.81642 1.83138 1.83359 1.83904 1.85047 1.85492 1.85915 1.87605 1.88629 1.88931 1.89436 1.90635 1.91814 1.92144 1.92817 1.93323 1.94631 1.95307 1.95665 1.96596 1.97784 1.98778 1.99954 2.00842 2.02233 2.02570 2.03815 2.04938 2.05472 2.05948 2.06707 2.06937 2.08232 2.08684 2.09588 2.10251 2.13991 2.14385 2.15211 2.16262 2.16657 2.17812 2.18555 2.21035 2.21275 2.22100 2.23613 2.26017 2.26462 2.27525 2.28413 2.29519 2.31409 2.31918 2.33476 2.35209 2.35817 2.36787 2.37926 2.40003 2.40203 2.42481 2.43695 2.45013 2.45305 2.46088 2.47130 2.47623 2.48283 2.48874 2.50360 2.52145 2.54038 2.56349 2.56881 2.58490 2.59089 2.61070 2.62498 2.63519 2.64267 2.64883 2.65948 2.66181 2.68192 2.70128 2.70983 2.71244 2.71797 2.72452 2.73770 2.74713 2.75937 2.76432 2.77539 2.78013 2.79067 2.79274 2.79697 2.81106 2.82219 2.82657 2.84796 2.85339 2.86734 2.87532 2.88528 2.88958 2.90273 2.91612 2.92213 2.93147 2.94066 2.94315 2.94832 2.95225 2.95829 2.97076 2.98605 3.00594 3.01132 3.02045 3.03124 3.03357 3.04960 3.06921 3.07925 3.08924 3.09948 3.12784 3.15736 3.16945 3.19568 3.22752 3.25261 3.28757 3.30811 3.32801 3.36717 3.36861 3.38473 3.40999 3.43094 3.45027 3.46337 3.50221 3.53306 3.55149 3.56097 3.57949 3.60484 3.61123 3.62099 3.63834 3.67579 3.68712 3.70782 3.71197 3.75260 3.77528 3.78443 3.78878 3.79961 3.83733 3.85255 3.86021 3.87810 3.89873 3.94181 3.96523 4.00202 4.01814 4.01955 4.03983 4.06000 4.08174 4.11105 4.14179 4.16695 4.20149 4.22403 4.28078 4.35302 4.37304 4.42739 4.55547 4.61494 4.62716 4.78549 4.85831 4.89248 4.91205 4.98078 5.12323 5.12805 5.29427 5.43094 5.81129 6.39043 6.40709 6.42352 6.48187 6.59563 6.71828 23.62336 23.67981 23.77352 23.87258 23.88984 23.90164 23.91096 23.91371 23.92718 23.94435 23.96896 23.97291 24.00544 24.01297 24.07495 24.10943 24.12008 24.20103 35.50282 35.57922 35.66056 50.05215 66.77777 66.83590 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 O N N N 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 H H H -0.068013 -0.072988 -0.300362 0.010307 0.035017 0.015030 0.059781 -0.095506 -0.699074 -0.470093 -0.294704 -0.398664 1.002062 0.290712 -0.401753 -0.129799 -0.512604 -0.301796 -0.485585 0.960910 -1.031924 0.132961 -0.099861 -0.242278 0.147815 0.146454 0.202707 0.143616 0.142443 0.158878 0.161149 0.144106 0.142658 0.120839 0.156126 0.121457 0.304122 0.125036 0.147967 0.205095 0.153957 0.187602 0.186196 -0.00000 3.8729 2.6453 -1.2097 4.8436 -113.9105 -146.4971 -142.7154 -3.2753 -8.2496 1.6453 20.4639 -12.1228 -8.3411 -3.2753 -8.2496 1.6453 129.7217 9.5069 24.6394 1.3674 -27.8755 -41.8378 41.5785 12.4718 18.9150 6.0124 -5555.1202 -2909.7048 -1124.6501 -99.8081 -216.8623 57.8699 16.6882 13.4857 24.9367 -1492.9664 -1230.6431 -705.6001 68.4597 18.2821 -37.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_trans CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8218461 RMSD=3.429e-09 PG=C01 [X(C18H19F2N3O1)] 0 1.1800086409 -1.0864221798 2.6910598112 0 0.8099650558 0.9608900949 1.97127884 0 0.2626718782 -2.4520560795 -1.4230958667 0 -0.5868841731 -0.7867367086 -0.0828805719 0 3.944642389 -0.6154588032 -0.6308229723 0 3.6714386513 -0.1458455761 0.5982710666 0 -1.5686565359 2.2685618143 -0.5518545109 0 -0.2680641265 2.9599241567 -0.295663911 0 -2.2228257417 1.4093812602 0.5191810305 0 -2.8504937994 2.7186405578 0.1029361219 0 0.9843704636 2.4856757064 -0.9955042485 0 0.3612111084 3.8107018679 -1.3723408985 0 -2.8220915426 0.0887956089 0.151444102 0 -1.9795776024 -0.9983548517 -0.17366091 0 -4.2025546533 -0.104508654 0.1149182909 0 -2.5286290375 -2.2312214584 -0.5426936101 0 -4.7549496016 -1.3312661018 -0.248683677 0 -3.9117148369 -2.3884058307 -0.5796368427 0 0.4232858591 -1.502551681 -0.6692289636 0 1.7931803989 -1.0111119014 -0.3520540423 0 2.3716653902 -0.3754476802 0.7790401164 0 2.8552772799 -1.1512869747 -1.2274842243 0 1.7949582299 -0.0116880655 2.1029930905 0 5.2934446768 -0.5008073512 -1.1637477522 0 -1.6786485236 1.8836872978 -1.5628529606 0 -0.1366452125 3.3033349527 0.7263442034 0 -1.7202750937 1.4313280128 1.4845859816 0 -3.758644337 2.6870512402 -0.487274978 0 -2.7986047738 3.5434056159 0.8047984182 0 0.8853909588 1.6624822319 -1.6944268229 0 1.9152397411 2.4877289768 -0.4412340131 0 0.8710210162 4.7209338661 -1.0788066701 0 -0.1544898547 3.8745518249 -2.3242307786 0 -4.8503974164 0.7251895026 0.3743669722 0 -1.8742829257 -3.0475350734 -0.8072222415 0 -5.8312061691 -1.4574599911 -0.2734606909 0 -0.3136790924 0.0706001453 0.3745574519 0 -4.3265218072 -3.347582425 -0.8683351537 0 2.8829388592 -1.5926337461 -2.2102760869 0 2.5551894376 0.3775026359 2.7808169378 0 5.3321051614 -1.0062343581 -2.127629224 0 5.5550868049 0.5506587879 -1.290971872 0 5.9979433512 -0.9693011903 -0.4760998179 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.18,-1.0864,2.6911;.81,.9609,1.9713;.2627,-2.4521,-1.4231;-.5869,-.7867,-.0829;3.9446,-.6155,-.6308;3.6714,-.1458,.5983;-1.5687,2.2686,-.5519;-.2681,2.9599,-.2957;-2.2228,1.4094,.5192;-2.8505,2.7186,.1029;.9844,2.4857,-.9955;.3612,3.8107,-1.3723;-2.8221,.0888,.1514;-1.9796,-.9984,-.1737;-4.2026,-.1045,.1149;-2.5286,-2.2312,-.5427;-4.755,-1.3313,-.2487;-3.9117,-2.3884,-.5796;.4233,-1.5026,-.6692;1.7932,-1.0111,-.3521;2.3717,-.3754,.779;2.8553,-1.1513,-1.2275;1.795,-.0117,2.103;5.2934,-.5008,-1.1637;-1.6786,1.8837,-1.5629;-.1366,3.3033,.7263;-1.7203,1.4313,1.4846;-3.7586,2.6871,-.4873;-2.7986,3.5434,.8048;.8854,1.6625,-1.6944;1.9152,2.4877,-.4412;.871,4.7209,-1.0788;-.1545,3.8746,-2.3242;-4.8504,.7252,.3744;-1.8743,-3.0475,-.8072;-5.8312,-1.4575,-.2735;-.3137,.0706,.3746;-4.3265,-3.3476,-.8683;2.8829,-1.5926,-2.2103;2.5552,.3775,2.7808;5.3321,-1.0062,-2.1276;5.5551,.5507,-1.291;5.9979,-.9693,-.4761; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_trans 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.3473774 0.1812372 0.1506097 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= 1107 RedAO= T EigKep= 1.60D-06 NBF= 1107 NBsUse= 1101 1.00D-06 EigRej= 9.96D-07 NBFU= 1101 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= 1233 1233 1233 1233 1233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82722982011 -1136.89862852246 -0.071398702352 -1136.89861830773 0.000010214731 -1136.89898761286 -0.000369305129 -1136.89903957299 -0.000051960129 -1136.89904829931 -0.000008726321 -1136.89904928708 -0.000000987765 -1136.89904932791 -0.000000040839 -1136.89904933058 -0.000000002669 -1136.89904933168 -0.000000001093 -1136.89904933166 0.000000000011 -1136.89904933 11 1.131895975224e+03 -6.916422482330e+03 2.517344889080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 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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67.01887 67.03378 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 O N N N 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 H H H -0.408077 -0.410829 -0.781193 -0.860763 -0.437487 -0.670876 -0.020180 0.109829 -0.289449 -0.331398 -0.440810 -0.363301 0.650271 0.357728 -0.361295 -0.060973 -0.351183 -0.240907 0.576101 0.180412 -0.048806 0.198357 0.949482 -0.063902 0.111529 0.111193 0.168405 0.147450 0.140814 0.157049 0.151556 0.147521 0.142366 0.134016 0.159589 0.131507 0.460678 0.129400 0.196250 0.173201 0.153826 0.151138 0.151760 -0.00000 3.7809 2.6293 -1.1350 4.7431 -114.6555 -146.0435 -142.2100 -3.3994 -8.1722 1.3699 19.6475 -11.7405 -7.9070 -3.3994 -8.1722 1.3699 129.7609 9.3059 25.2358 2.1842 -26.9782 -40.5618 40.5237 11.7925 19.1132 5.8564 -5585.9787 -2907.2020 -1121.5042 -101.9266 -211.2132 52.1843 14.6160 13.3431 23.5681 -1494.2416 -1229.8323 -702.7370 66.1216 18.1386 -36.3985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_trans CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8990493 RMSD=5.282e-09 Dipole=1.5079568,1.0106728,-0.4321886 Quadrupole=14.5421194,-8.6475803,-5.894539,-2.9071039,-6.0208636,1.0963681 PG=C01 [X(C18H19F2N3O1)] 0 1.1800086409 -1.0864221798 2.6910598112 0 0.8099650558 0.9608900949 1.97127884 0 0.2626718782 -2.4520560795 -1.4230958667 0 -0.5868841731 -0.7867367086 -0.0828805719 0 3.944642389 -0.6154588032 -0.6308229723 0 3.6714386513 -0.1458455761 0.5982710666 0 -1.5686565359 2.2685618143 -0.5518545109 0 -0.2680641265 2.9599241567 -0.295663911 0 -2.2228257417 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