Gaussian 16 GINC-CIBELES2-144 PAULAPLA Optimization simeconazole CONF12 gas EM64L-G16RevC.01 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 78 78 568 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H20FN3OSi)] C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.2532031999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2978,.2608,.0295;2.0074,-4.0935,.3874;-.72,1.5735,.9377;1.8151,1.8701,-.5574;1.9881,2.3451,.6806;3.9345,1.6199,-.1461;-1.8038,.8288,-1.0149;-.4652,.9349,-.2856;.494,1.8023,-1.1324;-2.8815,-1.1156,1.2419;-4.559,-.3846,-1.2216;-4.048,1.7277,.9398;.1787,-.4358,-.0896;.4083,-1.2747,-1.1785;.592,-.8702,1.1636;1.0218,-2.5078,-1.031;1.2082,-2.1014,1.334;2.9856,1.4304,-1.0296;1.4154,-2.9045,.2323;3.2742,2.1747,.8849;-2.072,1.8116,-1.4224;-1.713,.1657,-1.8786;.0887,2.8128,-1.2177;.5935,1.3951,-2.1382;-2.3812,-1.9566,.7607;-3.7955,-1.4967,1.7027;-2.2326,-.761,2.0418;-5.4935,-.6699,-.7354;-4.1871,-1.2655,-1.7485;-4.8049,.3663,-1.9749;-4.95,1.4355,1.4804;-4.33,2.5244,.249;-3.3473,2.1493,1.6593;.1049,1.9578,1.2751;.1011,-.9765,-2.1742;.4203,-.253,2.0336;1.191,-3.1527,-1.8829;1.5224,-2.4326,2.3147;3.0979,.9885,-2.0076;3.7484,2.4674,1.8084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589930/Gau-28891.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589930/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF12/opt-b3ly #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 simeconazole CONF12 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 28 19 16 14 14 14 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 1 27.9769284 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 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 1.0078250 0 1 0 2 2 2 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9094 1.8808 1.8901 1.8824 1.3373 1.4033 0.9705 1.3373 1.4424 1.3366 1.3133 1.3103 1.3442 1.5281 1.0972 1.0926 1.5457 1.527 1.0921 1.0896 1.0905 1.0921 1.0893 1.0914 1.0917 1.0917 1.0915 1.0915 1.0892 1.3936 1.3893 1.3851 1.0839 1.3873 1.0804 1.3813 1.0818 1.379 1.0817 1.0791 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 113.3995 105.1626 110.1524 108.9354 110.2898 108.6823 109.2044 120.2827 109.3054 130.2269 102.9786 102.7744 116.4253 106.1647 108.4763 109.2155 110.2795 105.684 106.775 109.5661 111.9097 108.7286 111.6082 108.2019 112.1057 109.1167 107.5711 109.3744 110.6493 107.9143 112.4248 110.0055 111.5276 107.5139 107.5614 107.5988 111.4473 111.5733 111.8516 107.207 107.1191 107.3787 111.111 111.4483 111.389 107.1767 107.9479 107.5694 120.6339 121.4601 117.8751 121.7146 120.3616 117.9227 121.3642 120.0325 118.5948 118.6336 121.0717 120.2946 119.0387 120.8058 120.1555 110.393 123.0965 126.5103 119.1796 119.4472 121.3731 114.5396 121.9027 123.5565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 -40.2329 -162.0154 84.8054 -159.1537 79.0637 -34.1155 83.9121 -37.8705 -151.0496 -51.9872 -171.7697 68.9218 64.7409 -55.0415 -174.3501 -176.0574 64.1601 -55.1484 -175.7129 64.4785 -55.8267 62.4185 -57.3901 -177.6953 -57.7804 -177.589 62.1058 175.5748 56.1157 -64.0291 -58.5019 -177.961 61.8942 60.8535 -58.6055 -178.7503 -158.8125 -41.2286 78.7889 176.1172 0.5716 -58.5579 62.7571 179.5801 115.933 -122.752 -5.929 -0.9761 179.1576 -175.9366 4.1971 -0.0006 179.6208 0.9041 -179.2353 -0.5634 179.8223 -44.4552 -162.5893 78.1323 75.7058 -42.4282 -161.7067 -168.5734 73.2926 -45.9859 67.885 -53.2816 -172.0302 -175.7603 63.0731 -55.6755 -54.3735 -175.5401 65.7114 174.6668 -7.3981 55.0694 -126.9956 -64.5208 113.4143 178.3134 -2.0718 0.306 179.9208 -178.3044 2.773 -0.3143 -179.237 -0.1697 179.7257 -179.7936 0.1019 0.1884 -179.7229 179.1261 -0.7852 179.9221 0.0342 0.0258 -179.8621 -179.9311 -0.0435 -0.0192 179.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 588 A 568 A 894 588 1773.4578970976 40 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= 568 RedAO= T EigKep= 1.09D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.43D-07 NBFU= 567 Berny optimization. local minimum Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00128 0.00288 0.00422 0.00664 0.00838 0.00877 0.00914 0.01516 0.01719 0.02084 0.02226 0.02244 0.02256 0.02278 0.02306 0.02312 0.02334 0.02363 0.02623 0.02629 0.03104 0.03220 0.03697 0.04665 0.04853 0.04961 0.05091 0.05503 0.05680 0.05691 0.05742 0.05788 0.05881 0.05886 0.05999 0.06045 0.07404 0.08568 0.09283 0.09673 0.12438 0.12872 0.13109 0.14691 0.14944 0.15287 0.15503 0.15942 0.15993 0.15997 0.16000 0.16000 0.16003 0.16004 0.16009 0.16015 0.16017 0.16051 0.16185 0.17549 0.17595 0.18039 0.19137 0.20115 0.20587 0.20636 0.22008 0.22675 0.23520 0.24020 0.24825 0.24997 0.25858 0.27001 0.27781 0.30537 0.30948 0.33364 0.33883 0.34374 0.34545 0.34561 0.34601 0.34621 0.34626 0.34638 0.34700 0.34740 0.34834 0.34945 0.35084 0.35561 0.35773 0.35786 0.36025 0.36129 0.36163 0.37742 0.42343 0.42725 0.43573 0.44064 0.47354 0.48276 0.48907 0.49579 0.52412 0.53100 0.53748 0.55876 0.59214 0.64380 0.74545 -3.51884873e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.61556 3.56247 3.57312 3.55421 2.56186 2.69396 1.83817 2.57081 2.75214 2.54807 2.50435 2.49911 2.56496 2.90569 2.07338 2.06923 2.93959 2.90283 2.06271 2.05952 2.06682 2.06904 2.06354 2.06835 2.06872 2.06863 2.06875 2.06793 2.06285 2.64548 2.63634 2.63040 2.04905 2.63426 2.04367 2.61961 2.04611 2.61479 2.04610 2.03879 2.03923 1.95234 1.83248 1.93291 1.90262 1.92621 1.91474 1.89662 2.09951 1.90449 2.27232 1.79394 1.79547 2.06844 1.85395 1.87299 1.88460 1.91614 1.85633 1.85839 1.89532 1.94922 1.90080 1.96103 1.89751 1.95546 1.89801 1.87377 1.89889 1.93245 1.90443 1.94905 1.91878 1.94796 1.88405 1.87594 1.88560 1.93442 1.94531 1.94514 1.87762 1.87688 1.88141 1.93675 1.93864 1.92436 1.88324 1.90147 1.87773 2.10598 2.11123 2.06572 2.11823 2.09977 2.06515 2.11541 2.08297 2.08462 2.06661 2.12618 2.09039 2.07079 2.12267 2.08972 1.92919 2.14430 2.20969 2.07429 2.07930 2.12959 2.00151 2.12493 2.15674 -0.95143 -3.07368 1.22939 -3.01246 1.14847 -0.83164 1.20524 -0.91701 -2.89713 -0.88070 -2.97150 1.21963 1.13800 -0.95280 -3.04485 -3.04115 1.15124 -0.94081 -3.10195 1.09053 -1.01228 1.08684 -1.00388 -3.10668 -1.02423 -3.11494 1.06543 3.09390 0.99897 -1.08091 -1.01765 -3.11258 1.09073 1.07911 -1.01581 -3.09569 -2.74570 -0.70136 1.39089 3.04148 0.01316 -1.06018 1.03945 3.09775 1.94114 -2.24242 -0.18411 -0.01898 3.12343 -3.03245 0.10995 -0.00354 3.13310 0.01563 -3.12681 -0.00741 3.13924 -0.94643 -2.98713 1.19274 1.16022 -0.88048 -2.98379 -3.10606 1.13644 -0.96688 1.17324 -0.92588 -3.01868 -3.09292 1.09114 -1.00166 -0.95094 -3.05006 1.14032 3.06155 -0.10487 0.97454 -2.19188 -1.13068 1.98609 3.12485 -0.02630 0.00745 3.13948 -3.12322 0.03893 -0.00590 -3.12693 -0.00437 3.13507 -3.13659 0.00285 0.00136 -3.13713 3.12236 -0.01612 3.14050 -0.00041 0.00102 -3.13989 -3.13902 0.00189 -0.00047 3.14043 -0.00001 -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 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0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00006 -0.00006 -0.00003 0.00001 0.00003 0.00002 0.00004 0.00002 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00006 -0.00002 -0.00000 -0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00004 -0.00000 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00007 0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00027 -0.00028 -0.00025 -0.00027 -0.00028 -0.00024 -0.00023 -0.00025 -0.00021 -0.00019 -0.00017 -0.00018 -0.00017 -0.00015 -0.00015 -0.00027 -0.00025 -0.00025 -0.00008 -0.00007 -0.00014 -0.00009 -0.00007 -0.00014 -0.00003 -0.00001 -0.00008 0.00000 0.00004 0.00002 0.00004 0.00008 0.00005 -0.00003 0.00001 -0.00002 0.00008 0.00007 0.00009 -0.00005 -0.00001 -0.00004 -0.00003 -0.00006 -0.00010 -0.00008 -0.00012 -0.00000 0.00001 0.00005 0.00007 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00009 -0.00007 -0.00008 -0.00007 -0.00006 -0.00006 -0.00011 -0.00009 -0.00009 -0.00003 -0.00004 0.00001 -0.00005 -0.00006 -0.00001 -0.00006 -0.00007 -0.00002 0.00002 0.00004 0.00003 0.00005 0.00003 0.00005 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 3.61552 3.56247 3.57312 3.55421 2.56187 2.69397 1.83817 2.57082 2.75212 2.54805 2.50434 2.49911 2.56496 2.90569 2.07338 2.06924 2.93960 2.90282 2.06271 2.05952 2.06682 2.06905 2.06354 2.06836 2.06872 2.06863 2.06875 2.06793 2.06285 2.64549 2.63635 2.63041 2.04905 2.63427 2.04367 2.61961 2.04611 2.61479 2.04609 2.03879 2.03923 1.95234 1.83252 1.93298 1.90260 1.92621 1.91467 1.89662 2.09949 1.90449 2.27233 1.79394 1.79546 2.06845 1.85396 1.87299 1.88460 1.91615 1.85630 1.85837 1.89531 1.94924 1.90081 1.96102 1.89751 1.95548 1.89800 1.87379 1.89889 1.93244 1.90439 1.94905 1.91877 1.94802 1.88403 1.87592 1.88558 1.93435 1.94539 1.94515 1.87761 1.87686 1.88142 1.93670 1.93863 1.92441 1.88323 1.90148 1.87772 2.10598 2.11125 2.06570 2.11825 2.09976 2.06514 2.11541 2.08298 2.08461 2.06660 2.12617 2.09041 2.07079 2.12266 2.08972 1.92919 2.14433 2.20967 2.07430 2.07930 2.12959 2.00151 2.12493 2.15673 -0.95170 -3.07396 1.22915 -3.01272 1.14819 -0.83188 1.20501 -0.91726 -2.89733 -0.88090 -2.97167 1.21946 1.13783 -0.95295 -3.04500 -3.04141 1.15099 -0.94106 -3.10203 1.09045 -1.01242 1.08675 -1.00395 -3.10683 -1.02426 -3.11496 1.06535 3.09390 0.99902 -1.08089 -1.01762 -3.11250 1.09078 1.07908 -1.01581 -3.09571 -2.74562 -0.70129 1.39098 3.04142 0.01315 -1.06023 1.03942 3.09769 1.94104 -2.24250 -0.18423 -0.01898 3.12344 -3.03240 0.11002 -0.00352 3.13310 0.01564 -3.12682 -0.00742 3.13924 -0.94652 -2.98720 1.19267 1.16014 -0.88054 -2.98386 -3.10616 1.13634 -0.96698 1.17321 -0.92592 -3.01867 -3.09297 1.09108 -1.00167 -0.95100 -3.05012 1.14031 3.06157 -0.10483 0.97457 -2.19183 -1.13065 1.98614 3.12483 -0.02632 0.00741 3.13945 -3.12321 0.03895 -0.00587 -3.12689 -0.00436 3.13507 -3.13658 0.00285 0.00134 -3.13714 3.12235 -0.01614 3.14050 -0.00040 0.00103 -3.13987 -3.13902 0.00188 -0.00047 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001210 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.777550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9133 1.8852 1.8908 1.8808 1.3557 1.4256 0.9727 1.3604 1.4564 1.3484 1.3252 1.3225 1.3573 1.5376 1.0972 1.095 1.5556 1.5361 1.0915 1.0899 1.0937 1.0949 1.092 1.0945 1.0947 1.0947 1.0947 1.0943 1.0916 1.3999 1.3951 1.3919 1.0843 1.394 1.0815 1.3862 1.0828 1.3837 1.0827 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 111.8611 104.9934 110.7477 109.0121 110.3636 109.7067 108.6681 120.2931 109.1193 130.1943 102.7853 102.8728 118.513 106.2236 107.3143 107.9798 109.7867 106.3599 106.4776 108.5937 111.6821 108.9081 112.3589 108.7191 112.0398 108.7479 107.3588 108.7983 110.7212 109.1157 111.6723 109.9377 111.6101 107.9478 107.4832 108.0372 110.8342 111.4582 111.4485 107.5795 107.537 107.7969 110.9674 111.0759 110.2576 107.9015 108.9462 107.5858 120.664 120.9643 118.3569 121.3658 120.3078 118.3242 121.204 119.3455 119.4401 118.4079 121.8212 119.7707 118.6475 121.6201 119.7321 110.5343 122.8596 126.6061 118.8482 119.1353 122.0165 114.6781 121.7494 123.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 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0.1084 -0.0271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0440679223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1515,-.251,-.0323;1.8573,4.2566,-.2123;-.4426,-1.5968,-1.0379;2.0563,-1.803,.5385;2.3004,-2.2649,-.7176;4.1661,-1.3362,.1528;-1.664,-1.0002,.9094;-.282,-.9772,.2359;.7054,-1.8311,1.0819;-2.8212,1.5265,-.5662;-4.5756,-.266,1.2115;-3.5988,-1.3093,-1.5213;.282,.4459,.1077;.4249,1.2616,1.2364;.6914,.9471,-1.1282;.9526,2.5461,1.1399;1.224,2.2299,-1.2468;3.18,-1.2421,1.029;1.3434,3.0065,-.1078;3.5781,-1.9626,-.898;-1.9248,-2.0465,1.1118;-1.6103,-.5019,1.883;.3541,-2.8645,1.0955;.7585,-1.4587,2.1048;-2.4612,2.138,.2661;-3.7432,1.9803,-.9442;-2.0709,1.5757,-1.3581;-5.496,.1104,.754;-4.3561,.3641,2.0793;-4.7784,-1.2782,1.5757;-4.4795,-.9105,-2.035;-3.8217,-2.3376,-1.2206;-2.7644,-1.3448,-2.2242;.4232,-1.9255,-1.3357;.1152,.9046,2.2123;.5756,.3358,-2.0128;1.0609,3.1854,2.007;1.5401,2.6271,-2.2032;3.2295,-.7891,2.0069;4.0957,-2.2069,-1.8128; 0.3885158 0.2491954 0.1789874 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= 584 583 583 583 584 MxSgAt= 40 MxSgA2= 40. 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= 568 RedAO= T EigKep= 1.20D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.97D-07 NBFU= 567 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= 585 585 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 -5.39207623e-01 -3.51806169e-01 8.70527968e-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 14 9 8 7 7 7 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 1 -0.003506693 -0.000024608 -0.000769810 0.006091213 -0.012176959 0.001618844 -0.003508775 0.007092664 0.011407094 -0.007277491 -0.000778522 -0.009622151 -0.010313088 0.008264806 0.014229069 0.015211792 -0.003431504 0.000622568 -0.004295937 0.000046063 -0.002422659 0.000768344 -0.004327492 -0.009425710 -0.004046010 0.002968581 -0.006970005 0.000551592 -0.000406797 0.000558195 -0.000100372 -0.000325996 0.000050894 0.000325375 0.000124021 0.000447096 0.000225021 -0.001294901 0.000820787 -0.001489959 0.001368443 -0.005418819 -0.000665390 0.002977438 0.004158392 0.000622326 -0.002960002 -0.004659486 0.001560736 -0.001213808 0.005320116 0.002143051 -0.006701966 -0.015825271 -0.003596838 0.007051714 -0.000870620 0.009726083 0.004344270 0.014173237 -0.000157511 0.000809904 0.001128334 -0.000313935 -0.000605008 0.000144550 -0.000543122 0.000318917 0.001565370 0.000216142 -0.000961508 0.000001628 0.001095225 -0.001042365 -0.001523070 -0.002209835 -0.000169688 0.000278809 0.001419385 0.001385061 0.000688974 -0.001583038 -0.000369970 0.001673897 0.001357383 -0.001718917 -0.000747484 0.000045385 0.002043467 -0.001186759 -0.001871150 -0.001433113 0.000846777 -0.000209953 0.001183328 -0.002044875 0.002505432 0.000052246 0.000873558 0.001643332 0.000644495 0.000488885 -0.000010863 0.000349876 -0.000277480 -0.000682153 0.001406438 -0.000149764 0.000639235 -0.001322517 0.000039340 0.000638871 -0.001298625 0.000347396 -0.000474111 -0.000003909 -0.000109229 0.000070303 0.000136445 0.000539385 0.015825271 0.004318311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.69177233678 -1174.69177335431 -0.000001017529 -1174.69177336053 -0.000000006222 -1174.69177336306 -0.000000002534 -1174.69177336379 -0.000000000726 -1174.69177336379 0.000000000005 -1174.69177336387 -0.000000000080 -1174.69177336378 0.000000000089 -1174.69177336 8 1.170525994115e+03 -6.288155963577e+03 2.176189385635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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) PT83702.800S 2021-07-28T21:48:12.000 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 Si F O N N N 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 H 1.314046 -0.164992 -0.204164 0.165635 -0.175719 -0.137537 -0.568134 0.340280 -0.647942 -0.844040 -0.786360 -0.838202 1.226099 -0.431263 -1.150829 0.250157 0.040700 -0.086035 -0.518862 -0.032166 0.170069 0.162083 0.193490 0.149150 0.179386 0.164206 0.180879 0.159628 0.156460 0.159816 0.157149 0.161539 0.187748 0.275911 0.120252 0.130823 0.132567 0.134042 0.137280 0.136847 -0.00000 -66.08025 -24.69506 -19.12715 -14.41974 -14.35843 -14.32029 -10.26947 -10.26116 -10.25588 -10.24189 -10.23620 -10.19912 -10.19721 -10.19602 -10.19313 -10.19205 -10.16573 -10.14568 -10.14161 -10.13727 -5.25311 -3.61157 -3.61109 -3.61078 -1.23354 -1.10234 -1.03905 -0.92537 -0.88351 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70535 -0.67901 -0.67464 -0.64968 -0.64667 -0.63965 -0.61951 -0.59502 -0.56263 -0.55769 -0.54159 -0.50730 -0.50659 -0.49191 -0.47682 -0.47193 -0.46229 -0.45833 -0.44813 -0.44359 -0.44004 -0.42848 -0.42152 -0.41483 -0.41206 -0.40523 -0.40176 -0.39230 -0.38633 -0.38384 -0.37866 -0.37267 -0.36946 -0.36105 -0.33981 -0.31634 -0.30566 -0.30029 -0.29886 -0.29764 -0.29306 -0.28114 -0.27743 -0.25869 -0.03693 -0.02615 -0.02492 -0.01696 -0.00112 0.00632 0.00930 0.01740 0.02224 0.02316 0.02559 0.02945 0.03260 0.04304 0.04493 0.04944 0.05150 0.05548 0.05900 0.06488 0.06711 0.06997 0.07381 0.07724 0.08069 0.08571 0.09026 0.09185 0.09474 0.09743 0.10123 0.10474 0.10559 0.10778 0.11199 0.11509 0.11661 0.12276 0.12545 0.12700 0.13353 0.13608 0.13968 0.14147 0.14771 0.14921 0.15053 0.15249 0.15378 0.15741 0.15922 0.16363 0.16792 0.16997 0.17235 0.17533 0.17820 0.17844 0.18372 0.18760 0.18935 0.19249 0.19663 0.19947 0.20054 0.20390 0.20690 0.20979 0.21143 0.21342 0.21593 0.22050 0.22329 0.22709 0.23104 0.23319 0.23457 0.23806 0.24086 0.24245 0.24681 0.24991 0.25285 0.25673 0.25829 0.26149 0.26519 0.26917 0.27318 0.27583 0.28274 0.28960 0.29043 0.29642 0.30078 0.30739 0.30934 0.31125 0.32075 0.32425 0.32613 0.32912 0.33155 0.34081 0.34206 0.34547 0.34912 0.35645 0.36014 0.36097 0.37305 0.38143 0.38316 0.38389 0.39428 0.39780 0.40458 0.40512 0.41148 0.42204 0.42769 0.43306 0.44465 0.44921 0.45662 0.46159 0.47225 0.49259 0.49725 0.51751 0.52150 0.52985 0.53759 0.54356 0.55092 0.55834 0.55994 0.56858 0.57019 0.57515 0.58465 0.58936 0.59353 0.59931 0.60530 0.61145 0.61494 0.62371 0.62415 0.63206 0.63794 0.64402 0.64853 0.65039 0.65408 0.65791 0.66054 0.66732 0.67117 0.67542 0.68140 0.68964 0.69418 0.70224 0.70803 0.71807 0.72025 0.72426 0.72658 0.73289 0.73652 0.74183 0.74938 0.75077 0.76098 0.76458 0.77101 0.77589 0.77953 0.78785 0.79021 0.80298 0.81180 0.82484 0.83216 0.83898 0.84428 0.84547 0.85404 0.86034 0.86600 0.86959 0.87862 0.88608 0.89073 0.89864 0.90684 0.90788 0.91590 0.93387 0.93984 0.94549 0.96329 0.96875 0.97409 0.99169 0.99949 1.00964 1.01290 1.03132 1.03382 1.04243 1.04949 1.06289 1.07666 1.08396 1.08934 1.10528 1.11114 1.12015 1.12610 1.14396 1.16037 1.16572 1.17752 1.19165 1.19419 1.20100 1.20397 1.23871 1.25358 1.25642 1.27166 1.27862 1.28503 1.29876 1.30609 1.32963 1.34414 1.35755 1.38048 1.40864 1.41474 1.43430 1.45075 1.45394 1.46037 1.46423 1.47738 1.48158 1.49288 1.50208 1.51438 1.51531 1.52313 1.52722 1.53139 1.54766 1.55158 1.56072 1.56374 1.56989 1.58517 1.59067 1.59536 1.60546 1.61126 1.61761 1.62300 1.62932 1.63239 1.64242 1.64561 1.65359 1.66643 1.67137 1.67911 1.68443 1.70361 1.71328 1.71773 1.72457 1.72679 1.73703 1.74338 1.75696 1.75872 1.76491 1.77191 1.77753 1.78212 1.79253 1.79957 1.81224 1.82737 1.83171 1.83526 1.84228 1.84738 1.85546 1.85965 1.88378 1.90283 1.90823 1.92212 1.93354 1.94912 1.94963 1.95975 1.96329 1.98000 1.99728 2.00699 2.00990 2.03688 2.04648 2.07242 2.07512 2.08187 2.09042 2.09763 2.10232 2.11084 2.14929 2.16442 2.17015 2.17711 2.20158 2.21144 2.21288 2.22287 2.22592 2.25684 2.26661 2.28156 2.29498 2.30496 2.32481 2.32615 2.33832 2.35002 2.36143 2.37925 2.41024 2.43230 2.43435 2.44144 2.45538 2.46137 2.46845 2.47996 2.49833 2.51104 2.52160 2.53230 2.53527 2.54426 2.56008 2.56222 2.57238 2.57822 2.58773 2.59444 2.61270 2.61453 2.62147 2.62757 2.64616 2.66688 2.67798 2.69026 2.69393 2.70000 2.71447 2.71773 2.73073 2.73499 2.75069 2.76879 2.77214 2.78744 2.79620 2.80982 2.82329 2.84004 2.85061 2.85260 2.86231 2.87439 2.88666 2.90436 2.90911 2.91874 2.93737 2.94913 2.95836 2.96425 2.99816 3.01122 3.01773 3.03959 3.04750 3.07929 3.09948 3.12002 3.13085 3.14177 3.14771 3.16432 3.19971 3.21716 3.23432 3.25016 3.31554 3.32381 3.33584 3.36101 3.40353 3.42558 3.49892 3.54085 3.55001 3.56092 3.61400 3.66146 3.68190 3.69579 3.74245 3.74689 3.75427 3.77669 3.78216 3.78503 3.78880 3.79431 3.80941 3.82193 3.83084 3.87247 3.90115 3.92863 3.94296 3.97970 3.98773 4.01125 4.11130 4.11603 4.14258 4.16869 4.19014 4.24040 4.33686 4.46315 4.65472 4.80500 4.83979 4.87694 5.07282 5.19447 5.42324 5.49940 5.71056 5.88274 6.34409 6.44121 6.73334 11.55931 11.57766 11.60741 23.59750 23.77070 23.86373 23.89577 23.93088 23.94463 23.95353 23.97170 23.97373 23.98506 23.99826 24.06928 24.09500 24.18103 35.47105 35.52712 35.67056 49.99541 66.79927 141.32757 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 Si F O N N N 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 H 1.382549 -0.168235 -0.189393 0.184119 -0.190574 -0.135503 -0.696176 0.627583 -0.528187 -0.884756 -0.781247 -0.829913 0.759938 -0.626660 -0.848682 0.199304 0.022776 -0.100311 -0.479509 -0.033086 0.182483 0.155230 0.196347 0.152453 0.174453 0.165812 0.188344 0.161441 0.156447 0.159612 0.159512 0.167111 0.190487 0.287181 0.120613 0.142842 0.135406 0.137136 0.141829 0.141225 -0.00000 -5.84014868e-01 -3.88879314e-01 9.21002175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4844 -0.9884 2.3410 2.9429 -143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072 -10.7043 -4.6247 15.3290 -2.7318 -1.7759 -2.1072 -56.4994 -26.4434 -0.4128 -10.0268 6.5229 -19.0983 36.5327 11.8779 11.8527 9.6892 -5480.2621 -2848.0922 -846.2051 50.5300 -26.6057 -20.3809 7.5165 -9.0779 2.3277 -1319.5379 -942.4308 -545.6726 23.8264 -24.2612 -6.5720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1174.6917734 5.852E-9 3.689E-6 -8.2015476,-3.3784473,11.5799949,1.9493522,0.5689906,0.5771235 C01 [X(C14H20F1N3O1Si1)] -0.5747468 0.2309283 -0.9782043 0.000007109 0.000001584 -0.000005200 0.000002166 -0.000003346 0.000002653 -0.000000488 0.000003665 0.000003470 0.000000006 -0.000004195 -0.000000566 -0.000005962 0.000007430 0.000004999 0.000010718 -0.000004873 0.000004693 0.000001051 -0.000006899 0.000013033 0.000000037 0.000000663 -0.000000823 0.000009740 -0.000000897 0.000011031 -0.000002165 0.000009424 -0.000005060 0.000009386 0.000000100 -0.000006895 -0.000005263 -0.000004649 -0.000001527 -0.000005197 0.000007261 -0.000003300 0.000000571 -0.000001719 -0.000000125 -0.000002344 0.000000881 0.000002561 0.000002521 -0.000003530 -0.000001063 0.000000352 -0.000001470 0.000003596 -0.000006792 0.000004067 -0.000005580 0.000001143 -0.000001373 0.000000032 -0.000005586 0.000001409 -0.000000027 -0.000001994 0.000001229 -0.000004252 -0.000000518 0.000000205 -0.000003715 -0.000000676 0.000001229 -0.000003072 -0.000001378 0.000001669 -0.000003021 0.000000217 -0.000002832 -0.000001737 -0.000001040 -0.000001548 0.000001463 0.000002145 -0.000003919 0.000000794 -0.000000930 -0.000001272 0.000001811 -0.000003036 -0.000000958 -0.000002725 -0.000001343 -0.000000048 -0.000001593 -0.000000664 -0.000001017 -0.000001584 -0.000001812 0.000000952 -0.000002406 0.000000749 0.000001337 -0.000001046 -0.000002724 -0.000000434 -0.000001059 0.000000061 0.000000228 -0.000001190 -0.000000816 -0.000001041 0.000002140 0.000000257 0.000001140 -0.000000523 -0.000000783 0.000001086 0.000001604 0.000004098 0.000000104 0.000001946 -0.000000812 0.000000354 0.000002263 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.301,.1754,-.0379;1.9051,-4.01,.8671;-.6878,1.7787,.8344;1.8431,1.8946,-.6997;2.0292,2.5338,.4867;3.9604,1.5905,-.2071;-1.8236,.8637,-1.0398;-.4619,1.0013,-.339;.5085,1.7812,-1.2716;-2.9038,-1.4948,.741;-4.6879,-.0494,-1.3033;-3.8398,1.4017,1.2824;.1638,-.3613,-.0052;.377,-1.3141,-1.0084;.5604,-.6696,1.2964;.9609,-2.5457,-.7258;1.1486,-1.8962,1.6008;3.0054,1.3294,-1.0839;1.3367,-2.8128,.5815;3.3138,2.3231,.735;-2.1269,1.8586,-1.3889;-1.7186,.2415,-1.9348;.1101,2.7843,-1.434;.6084,1.2769,-2.2326;-2.4918,-2.1945,.0083;-3.8141,-1.9388,1.1569;-2.1751,-1.3987,1.5486;-5.6025,-.406,-.8192;-4.4143,-.7794,-2.0718;-4.927,.8928,-1.8068;-4.7154,1.0326,1.8261;-4.1016,2.3674,.8392;-3.0285,1.5737,1.9922;.1528,2.1876,1.1035;.0792,-1.1084,-2.0306;.3909,.0493,2.0864;1.1238,-3.2902,-1.4948;1.4551,-2.144,2.6093;3.104,.7512,-1.9895;3.793,2.7146,1.6191; Gaussian 16 GINC-CIBELES2-144 PAULAPLA Optimization simeconazole CONF12 gas EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.301,.1754,-.0379;1.9051,-4.01,.8671;-.6878,1.7788,.8344;1.8431,1.8946,-.6997;2.0292,2.5338,.4867;3.9604,1.5905,-.2071;-1.8236,.8637,-1.0398;-.4619,1.0013,-.339;.5085,1.7812,-1.2716;-2.9038,-1.4948,.741;-4.6879,-.0494,-1.3033;-3.8398,1.4017,1.2824;.1638,-.3613,-.0052;.377,-1.3141,-1.0084;.5604,-.6696,1.2964;.9609,-2.5457,-.7258;1.1486,-1.8962,1.6008;3.0054,1.3294,-1.0839;1.3367,-2.8128,.5815;3.3138,2.3231,.735;-2.1269,1.8586,-1.3889;-1.7186,.2415,-1.9348;.1101,2.7843,-1.434;.6084,1.2769,-2.2326;-2.4918,-2.1945,.0083;-3.8141,-1.9388,1.1569;-2.1751,-1.3987,1.5486;-5.6025,-.406,-.8192;-4.4143,-.7794,-2.0718;-4.927,.8928,-1.8068;-4.7154,1.0326,1.8261;-4.1016,2.3674,.8392;-3.0285,1.5737,1.9922;.1528,2.1876,1.1035;.0792,-1.1084,-2.0306;.3909,.0493,2.0864;1.1238,-3.2902,-1.4948;1.4551,-2.144,2.6093;3.104,.7512,-1.9895;3.793,2.7146,1.6191; Optimization simeconazole CONF12 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 28 19 16 14 14 14 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 1 27.9769284 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 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 1.0078250 0 1 0 2 2 2 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 1 12.2500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9133 1.8852 1.8908 1.8808 1.3557 1.4256 0.9727 1.3604 1.4564 1.3484 1.3252 1.3225 1.3573 1.5376 1.0972 1.095 1.5556 1.5361 1.0915 1.0899 1.0937 1.0949 1.092 1.0945 1.0947 1.0947 1.0947 1.0943 1.0916 1.3999 1.3951 1.3919 1.0843 1.394 1.0815 1.3862 1.0828 1.3837 1.0827 1.0789 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 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 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 111.8611 104.9934 110.7477 109.0121 110.3636 109.7067 108.6681 120.2931 109.1193 130.1943 102.7853 102.8728 118.513 106.2236 107.3143 107.9798 109.7867 106.3599 106.4776 108.5937 111.6821 108.9081 112.3589 108.7191 112.0398 108.7479 107.3588 108.7983 110.7212 109.1157 111.6723 109.9377 111.6101 107.9478 107.4832 108.0372 110.8342 111.4582 111.4485 107.5795 107.537 107.7969 110.9674 111.0759 110.2576 107.9015 108.9462 107.5858 120.664 120.9643 118.3569 121.3658 120.3078 118.3242 121.204 119.3455 119.4401 118.4079 121.8212 119.7707 118.6475 121.6201 119.7321 110.5343 122.8596 126.6061 118.8482 119.1353 122.0165 114.6781 121.7494 123.5719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 -54.5127 -176.1089 70.4389 -172.6011 65.8026 -47.6495 69.0553 -52.5409 -165.9931 -50.4606 -170.2545 69.8798 65.2024 -54.5914 -174.4572 -174.2448 65.9613 -53.9044 -177.7285 62.4825 -57.9995 62.2712 -57.5179 -177.9999 -58.6841 -178.4732 61.0448 177.2674 57.2369 -61.9314 -58.3072 -178.3377 62.494 61.8286 -58.2019 -177.3702 -157.317 -40.1847 79.6922 174.2637 0.7537 -60.7441 59.5559 177.4881 111.219 -128.4809 -10.5488 -1.0873 178.9591 -173.7467 6.2998 -0.2026 179.5136 0.8957 -179.153 -0.4243 179.8653 -54.2267 -171.1498 68.339 66.4755 -50.4477 -170.9588 -177.9639 65.113 -55.3982 67.2217 -53.0489 -172.9578 -177.2114 62.5179 -57.391 -54.4848 -174.7555 65.3356 175.414 -6.0086 55.8372 -125.5854 -64.7829 113.7945 179.0405 -1.507 0.4266 179.8792 -178.9475 2.2308 -0.3381 -179.1597 -0.2501 179.6265 -179.7132 0.1634 0.0777 -179.744 178.8983 -0.9235 179.9374 -0.0235 0.0582 -179.9027 -179.8523 0.1084 -0.0271 179.9336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00101 0.00118 0.00129 0.00283 0.00372 0.00545 0.00756 0.00909 0.01528 0.01721 0.01767 0.01807 0.02087 0.02230 0.02255 0.02302 0.02410 0.02494 0.02533 0.02615 0.02764 0.02888 0.03229 0.03295 0.03334 0.03583 0.03632 0.03672 0.03905 0.04040 0.04102 0.04358 0.05260 0.05732 0.05833 0.06105 0.06957 0.07075 0.07225 0.07859 0.08047 0.08353 0.09637 0.10018 0.10115 0.10218 0.10330 0.10446 0.10621 0.10869 0.10993 0.11456 0.11607 0.11620 0.11844 0.12438 0.12501 0.12695 0.12748 0.15669 0.16981 0.17575 0.18032 0.18245 0.18523 0.18555 0.19170 0.19591 0.19933 0.20136 0.21472 0.22559 0.24010 0.24610 0.25260 0.26085 0.28520 0.29290 0.31322 0.32216 0.32521 0.33031 0.33055 0.33076 0.33170 0.33293 0.33445 0.33633 0.33796 0.33803 0.34245 0.34506 0.35099 0.35273 0.35614 0.35835 0.36001 0.36687 0.36860 0.37105 0.37176 0.38372 0.40155 0.41288 0.41687 0.44008 0.46953 0.47199 0.47816 0.48816 0.51414 0.51558 0.59889 Angle between quadratic step and forces= 85.54 degrees. 1 2 3 0.00275592 0.00000293 0.00000000 0.00000166 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.61556 3.56247 3.57312 3.55421 2.56186 2.69396 1.83817 2.57081 2.75214 2.54807 2.50435 2.49911 2.56496 2.90569 2.07338 2.06923 2.93959 2.90283 2.06271 2.05952 2.06682 2.06904 2.06354 2.06835 2.06872 2.06863 2.06875 2.06793 2.06285 2.64548 2.63634 2.63040 2.04905 2.63426 2.04367 2.61961 2.04611 2.61479 2.04610 2.03879 2.03923 1.95234 1.83248 1.93291 1.90262 1.92621 1.91474 1.89662 2.09951 1.90449 2.27232 1.79394 1.79547 2.06844 1.85395 1.87299 1.88460 1.91614 1.85633 1.85839 1.89532 1.94922 1.90080 1.96103 1.89751 1.95546 1.89801 1.87377 1.89889 1.93245 1.90443 1.94905 1.91878 1.94796 1.88405 1.87594 1.88560 1.93442 1.94531 1.94514 1.87762 1.87688 1.88141 1.93675 1.93864 1.92436 1.88324 1.90147 1.87773 2.10598 2.11123 2.06572 2.11823 2.09977 2.06515 2.11541 2.08297 2.08462 2.06661 2.12618 2.09039 2.07079 2.12267 2.08972 1.92919 2.14430 2.20969 2.07429 2.07930 2.12959 2.00151 2.12493 2.15674 -0.95143 -3.07368 1.22939 -3.01246 1.14847 -0.83164 1.20524 -0.91701 -2.89713 -0.88070 -2.97150 1.21963 1.13800 -0.95280 -3.04485 -3.04115 1.15124 -0.94081 -3.10195 1.09053 -1.01228 1.08684 -1.00388 -3.10668 -1.02423 -3.11494 1.06543 3.09390 0.99897 -1.08091 -1.01765 -3.11258 1.09073 1.07911 -1.01581 -3.09569 -2.74570 -0.70136 1.39089 3.04148 0.01316 -1.06018 1.03945 3.09775 1.94114 -2.24242 -0.18411 -0.01898 3.12343 -3.03245 0.10995 -0.00354 3.13310 0.01563 -3.12681 -0.00741 3.13924 -0.94643 -2.98713 1.19274 1.16022 -0.88048 -2.98379 -3.10606 1.13644 -0.96688 1.17324 -0.92588 -3.01868 -3.09292 1.09114 -1.00166 -0.95094 -3.05006 1.14032 3.06155 -0.10487 0.97454 -2.19188 -1.13068 1.98609 3.12485 -0.02630 0.00745 3.13948 -3.12322 0.03893 -0.00590 -3.12693 -0.00437 3.13507 -3.13659 0.00285 0.00136 -3.13713 3.12236 -0.01612 3.14050 -0.00041 0.00102 -3.13989 -3.13902 0.00189 -0.00047 3.14043 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 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-0.00048 -0.00046 -0.00060 -0.00031 -0.00029 -0.00043 -0.00022 -0.00021 -0.00035 0.00024 0.00027 0.00030 0.00031 0.00034 0.00037 0.00016 0.00019 0.00022 0.00001 -0.00000 0.00008 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00010 0.00010 0.00005 0.00005 0.00003 -0.00003 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00107 -0.00106 -0.00109 -0.00088 -0.00087 -0.00090 -0.00096 -0.00095 -0.00099 -0.00003 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00007 -0.00010 -0.00003 0.00040 0.00062 0.00042 0.00065 0.00043 0.00066 0.00016 0.00011 -0.00005 -0.00010 -0.00017 -0.00017 0.00004 0.00005 0.00003 -0.00001 0.00008 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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-0.94750 -2.98818 1.19165 1.15934 -0.88135 -2.98470 -3.10702 1.13548 -0.96787 1.17321 -0.92593 -3.01867 -3.09295 1.09109 -1.00165 -0.95101 -3.05016 1.14029 3.06195 -0.10425 0.97497 -2.19123 -1.13024 1.98675 3.12501 -0.02619 0.00739 3.13938 -3.12340 0.03877 -0.00586 -3.12688 -0.00434 3.13507 -3.13651 0.00290 0.00135 -3.13715 3.12235 -0.01614 3.14050 -0.00040 0.00105 -3.13985 -3.13903 0.00187 -0.00047 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.012233 0.002756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092973e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1766.7933239667 40 40 40 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 -0.0445135029 0.000000 6.740938 0.000000 3.187621 6.343011 0.000000 5.464047 6.109225 2.961748 0.000000 5.852306 6.556076 2.841328 1.360417 0.000000 7.399976 6.061649 4.767127 2.195001 2.258460 0.000000 1.913274 6.425891 2.374885 3.823987 4.468087 5.888621 0.000000 2.972136 5.671863 1.425584 2.498207 3.039115 4.463307 1.537627 0.000000 4.314351 6.329487 2.422034 1.456370 2.443470 3.617297 2.516794 1.555564 0.000000 1.885178 5.428398 3.954153 6.007992 6.374082 7.585144 3.146521 3.655050 5.140665 0.000000 1.890815 7.991531 4.890093 6.840871 7.416017 8.870402 3.017884 4.460169 5.509555 3.074327 0.000000 1.880807 7.903377 3.205980 6.038793 6.029978 7.943395 3.122118 3.768252 5.057185 3.091754 3.083991 0.000000 3.506346 4.135894 2.451538 2.896796 3.479045 4.273674 2.553614 1.536111 2.512597 3.354342 5.032077 4.560198 0.000000 4.085163 3.622218 3.754407 3.541259 4.446585 4.681832 3.096172 2.552038 3.109271 3.722462 5.228741 5.514106 1.399928 0.000000 4.171902 3.626458 2.786672 3.493471 3.615928 4.350671 3.673135 2.551684 3.550128 3.604122 5.889605 4.863342 1.395090 2.400272 0.000000 5.103080 2.360722 4.883922 4.527087 5.330349 5.135509 4.413104 3.841165 4.384540 4.265169 6.202737 6.531586 2.434305 1.391948 2.787344 0.000000 5.174511 2.362002 4.179065 4.488249 4.652090 4.830298 4.839766 3.840766 4.709932 4.161930 6.775597 5.988430 2.429935 2.782504 1.393992 2.422827 0.000000 6.495962 5.790169 4.185867 1.348380 2.206921 1.322470 4.851600 3.561580 2.544379 6.798883 7.818994 7.243076 3.478061 3.728590 3.954719 4.395915 4.589108 0.000000 5.551746 1.355680 5.024437 4.904822 5.392143 5.185983 5.112032 4.316190 5.022436 4.443485 6.890956 6.711945 2.780218 2.386452 2.388989 1.386239 1.383688 4.766113 0.000000 6.997617 6.489220 4.039673 2.098800 1.325247 1.357318 5.627858 4.142066 3.491387 7.296201 8.591351 7.233479 4.204342 4.989371 4.105182 5.601305 4.820802 2.095483 5.505429 0.000000 2.457114 7.469095 2.649613 4.029514 4.609445 6.206717 1.097184 2.147007 2.639149 4.047921 3.194835 3.206091 3.477126 4.059626 4.563328 5.419592 5.810817 5.168525 6.140170 5.859010 0.000000 2.471159 6.249622 3.330769 4.116315 5.016452 6.087364 1.094990 2.168691 2.787595 3.402849 3.049588 4.024404 2.762366 2.769473 4.057659 4.050959 5.029044 4.921813 4.999636 6.065184 1.754884 0.000000 4.515694 7.394615 2.606373 2.081907 2.726708 4.213740 2.753767 2.169224 1.091540 5.667863 5.573851 4.989185 3.455396 4.129140 4.425736 5.443748 5.674131 3.259247 6.074137 3.896337 2.421322 3.171876 0.000000 4.616687 6.264296 3.367214 2.062983 3.315592 3.928990 2.740038 2.192542 1.089850 5.372154 5.538364 5.670742 2.800550 2.875019 4.030498 4.123960 5.005557 2.658592 5.017560 4.149771 2.920910 2.564323 1.777182 0.000000 2.504590 4.833942 4.441125 6.001089 6.559416 7.483553 3.301099 3.801833 5.142581 1.093713 3.338264 4.046357 3.226937 3.168431 3.647014 3.547357 3.984697 6.620443 3.920346 7.392040 4.302663 3.210513 5.799866 5.165601 0.000000 2.482008 6.089588 4.868077 7.081336 7.389063 8.646326 4.079412 4.703070 6.198466 1.094890 3.222687 3.342983 4.434252 4.758579 4.557027 5.168497 4.982652 7.887205 5.256046 8.315587 4.873231 4.324723 6.664806 6.433333 1.770031 0.000000 2.502520 4.891920 3.580306 5.660932 5.853966 7.047102 3.455732 3.501133 5.026646 1.091978 4.033415 3.268768 2.993453 3.613673 2.842168 4.040117 3.361034 6.419513 3.907370 6.681447 4.386560 3.877233 5.622789 5.404098 1.762449 1.769631 0.000000 2.499058 8.496861 5.626941 7.793856 8.282022 9.788256 3.992652 5.351372 6.506421 3.301978 1.094525 3.285122 5.823696 6.051038 6.521241 6.904013 7.324901 8.785123 7.477166 9.453304 4.187289 4.092465 6.571902 6.588258 3.682317 3.074546 4.282481 0.000000 2.507596 7.681747 5.373809 6.941816 7.683985 8.901125 3.236820 4.668579 5.606427 3.271971 1.094722 4.042100 5.040401 4.936975 6.008735 5.815915 6.758802 7.776643 6.652064 8.787990 3.557866 2.885829 5.794626 5.429760 3.166233 3.482663 4.301810 1.766404 0.000000 2.507430 8.824044 5.072626 6.932768 7.506132 9.057105 3.196906 4.701406 5.533587 4.035452 1.094671 3.314210 5.543899 5.799984 6.494722 6.903511 7.503453 7.977238 7.659585 8.741707 2.991351 3.276260 5.393412 5.564991 4.330697 4.247263 4.907387 1.765884 1.768973 0.000000 2.491876 8.377215 4.214486 7.080673 7.038292 8.928268 4.074862 4.772903 6.119249 3.293415 3.311249 1.094736 5.394715 6.282802 5.568779 7.178839 6.558490 8.256326 7.277619 8.205121 4.209391 4.873417 6.081242 6.698868 4.319966 3.176333 3.527232 3.139139 4.309016 3.641670 0.000000 2.493027 8.760855 3.464225 6.158832 6.143227 8.166654 3.313827 4.062271 5.104168 4.044844 3.282536 1.094301 5.133508 6.084841 5.582671 7.226087 6.806046 7.435450 7.515085 7.416308 3.020427 4.229989 4.804100 5.727916 4.908388 4.327459 4.289358 3.563004 4.298198 3.139574 1.769861 0.000000 2.480082 7.535495 2.619437 5.575045 5.363652 7.326752 3.339019 3.514166 4.817226 3.316081 4.030933 1.091614 4.233733 5.379630 4.289071 6.345981 5.444321 6.777166 6.347154 6.508981 3.510831 4.348723 4.801521 5.582424 4.292190 3.694944 3.124166 4.295241 4.896339 4.301159 1.779346 1.763788 0.000000 4.157056 6.444932 0.972719 2.488883 2.005340 4.070888 3.202024 1.966264 2.435779 4.799381 5.850619 4.073158 2.779674 4.095484 2.892542 5.138421 4.232754 3.695820 5.165126 3.185324 3.393746 4.064609 2.607094 3.488088 5.234166 5.724207 4.298719 6.599075 6.304393 5.995896 5.055230 4.266404 3.359621 0.000000 4.128587 4.488797 4.139088 3.728344 4.837895 5.066805 2.914005 2.757731 3.018328 4.090156 4.937219 5.712770 2.160458 1.084308 3.390095 2.132006 3.866652 3.924490 3.362926 5.466835 3.752619 2.250335 3.938349 2.451697 3.456406 5.099739 4.239886 5.851755 4.505803 5.396022 6.515044 6.147883 5.747536 4.548856 0.000000 4.261272 4.500849 2.392041 3.643614 3.378780 4.514063 3.916624 2.741471 3.780097 3.879254 6.106829 4.513746 2.143510 3.381850 1.081464 3.868705 2.143535 4.304088 3.369111 3.942077 4.657273 4.544956 4.466773 4.495309 4.202738 4.743225 2.994981 6.676100 6.408384 6.644330 5.206542 5.206837 3.744915 2.365372 4.287957 0.000000 5.806214 2.589825 5.865271 5.294499 6.218191 5.790141 5.113585 4.718805 5.113473 4.944085 6.656976 7.373250 3.423297 2.167768 3.869909 1.082755 3.395156 5.004993 2.141159 6.424759 6.090053 4.554819 6.158868 4.654986 4.066060 5.765466 4.870589 7.349709 6.108022 7.362496 7.988154 8.047428 7.284104 6.140126 2.477556 4.951219 0.000000 5.916752 2.592220 4.809390 5.235423 5.168874 5.306102 5.754287 4.718025 5.600384 4.786610 7.578401 6.509150 3.417679 3.865071 2.167534 3.395287 1.082747 5.301636 2.138451 5.188692 6.696065 6.034242 6.515034 5.988614 4.727191 5.469568 3.854681 8.036501 7.630551 8.333922 6.984188 7.373132 5.857018 4.767209 4.949087 2.493338 4.274006 0.000000 6.720500 5.680378 4.838131 2.135590 3.234839 2.148145 5.019515 3.937293 2.883177 6.970915 7.862953 7.703583 3.717527 3.558755 4.391534 4.130284 4.870604 1.078881 4.736631 3.152376 5.380445 4.849831 3.661409 2.561978 6.631872 8.062012 6.708871 8.860725 7.673043 8.034326 8.705192 7.907872 7.357809 4.509949 3.550963 4.946342 4.527610 5.678870 0.000000 7.714810 7.024939 4.644196 3.138653 2.103762 2.150979 6.483927 4.987323 4.473801 7.958387 9.386451 7.752182 5.026951 5.899436 4.691076 6.417872 5.315291 3.137738 6.136910 1.079115 6.695174 7.008855 4.784356 5.200398 8.135877 8.929452 7.248563 10.196022 9.653566 9.544275 8.675477 7.940601 6.926238 3.714068 6.459677 4.346995 7.271780 5.481960 4.165483 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1515,-.251,-.0323;1.8573,4.2566,-.2123;-.4426,-1.5968,-1.0379;2.0563,-1.803,.5385;2.3004,-2.2649,-.7176;4.1661,-1.3362,.1528;-1.664,-1.0002,.9094;-.282,-.9772,.2359;.7054,-1.8311,1.0819;-2.8212,1.5265,-.5662;-4.5756,-.266,1.2115;-3.5988,-1.3093,-1.5213;.282,.4459,.1077;.4249,1.2616,1.2364;.6914,.9471,-1.1282;.9526,2.5461,1.1399;1.224,2.2299,-1.2468;3.18,-1.2421,1.029;1.3434,3.0065,-.1078;3.5781,-1.9626,-.898;-1.9248,-2.0465,1.1118;-1.6103,-.5019,1.883;.3541,-2.8645,1.0955;.7585,-1.4587,2.1048;-2.4612,2.138,.2661;-3.7432,1.9803,-.9442;-2.0709,1.5757,-1.3581;-5.496,.1104,.754;-4.3561,.3641,2.0793;-4.7784,-1.2782,1.5757;-4.4795,-.9105,-2.035;-3.8217,-2.3376,-1.2206;-2.7644,-1.3448,-2.2242;.4232,-1.9255,-1.3357;.1152,.9046,2.2123;.5756,.3358,-2.0128;1.0609,3.1854,2.007;1.5401,2.6271,-2.2032;3.2295,-.7891,2.0069;4.0957,-2.2069,-1.8128; 0.3885158 0.2491954 0.1789874 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= 568 RedAO= T EigKep= 1.20D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.97D-07 NBFU= 567 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= 585 585 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69177336392 -1174.69177336 1 1.170525993110e+03 -6.288155964970e+03 2.176189388033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.36% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.81D-14 1.00D-09 XBig12= 2.02D+02 5.52D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.81D-14 1.00D-09 XBig12= 5.08D+01 1.29D+00. 120 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 4.41D-01 5.88D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 2.16D-03 3.67D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 4.37D-06 1.68D-04. 103 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 6.22D-09 8.57D-06. 33 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 6.87D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 7.60D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 739 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.458 13.870 202.723 -8.328 5.362 189.597 292.425 34.789 307.644 -14.797 15.079 331.356 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43702.300S 2021-07-28T22:33:46.000 -66.08025 -24.69506 -19.12715 -14.41974 -14.35843 -14.32029 -10.26947 -10.26116 -10.25588 -10.24189 -10.23620 -10.19912 -10.19721 -10.19602 -10.19313 -10.19205 -10.16573 -10.14568 -10.14161 -10.13727 -5.25311 -3.61157 -3.61109 -3.61078 -1.23354 -1.10234 -1.03905 -0.92537 -0.88351 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70535 -0.67901 -0.67464 -0.64968 -0.64667 -0.63965 -0.61951 -0.59502 -0.56263 -0.55769 -0.54159 -0.50730 -0.50659 -0.49191 -0.47682 -0.47193 -0.46229 -0.45833 -0.44813 -0.44359 -0.44004 -0.42848 -0.42152 -0.41483 -0.41206 -0.40523 -0.40176 -0.39230 -0.38633 -0.38384 -0.37866 -0.37267 -0.36946 -0.36105 -0.33981 -0.31634 -0.30566 -0.30029 -0.29886 -0.29764 -0.29306 -0.28114 -0.27743 -0.25869 -0.03693 -0.02615 -0.02492 -0.01696 -0.00112 0.00632 0.00930 0.01740 0.02224 0.02316 0.02559 0.02945 0.03260 0.04304 0.04493 0.04944 0.05150 0.05548 0.05900 0.06488 0.06711 0.06997 0.07381 0.07724 0.08069 0.08571 0.09026 0.09185 0.09474 0.09743 0.10123 0.10474 0.10559 0.10778 0.11199 0.11509 0.11661 0.12276 0.12545 0.12700 0.13353 0.13608 0.13968 0.14147 0.14771 0.14921 0.15053 0.15249 0.15378 0.15741 0.15922 0.16363 0.16792 0.16997 0.17235 0.17533 0.17820 0.17844 0.18372 0.18760 0.18935 0.19249 0.19663 0.19947 0.20054 0.20390 0.20690 0.20979 0.21143 0.21342 0.21593 0.22050 0.22329 0.22709 0.23104 0.23319 0.23457 0.23806 0.24086 0.24245 0.24681 0.24991 0.25285 0.25673 0.25829 0.26149 0.26519 0.26917 0.27318 0.27583 0.28274 0.28960 0.29043 0.29642 0.30078 0.30739 0.30934 0.31125 0.32075 0.32425 0.32613 0.32912 0.33155 0.34081 0.34206 0.34547 0.34912 0.35645 0.36014 0.36097 0.37305 0.38143 0.38316 0.38389 0.39428 0.39780 0.40458 0.40512 0.41148 0.42204 0.42769 0.43306 0.44465 0.44921 0.45662 0.46159 0.47225 0.49259 0.49725 0.51751 0.52150 0.52985 0.53759 0.54356 0.55092 0.55834 0.55994 0.56858 0.57019 0.57515 0.58465 0.58936 0.59353 0.59931 0.60530 0.61145 0.61494 0.62371 0.62415 0.63206 0.63794 0.64402 0.64853 0.65039 0.65408 0.65791 0.66054 0.66732 0.67117 0.67542 0.68140 0.68964 0.69418 0.70224 0.70803 0.71807 0.72025 0.72426 0.72658 0.73289 0.73652 0.74183 0.74938 0.75077 0.76098 0.76458 0.77101 0.77589 0.77953 0.78785 0.79021 0.80298 0.81180 0.82484 0.83216 0.83898 0.84428 0.84547 0.85404 0.86034 0.86600 0.86959 0.87862 0.88608 0.89073 0.89864 0.90684 0.90788 0.91590 0.93387 0.93984 0.94549 0.96329 0.96875 0.97409 0.99169 0.99949 1.00964 1.01290 1.03132 1.03382 1.04243 1.04949 1.06289 1.07666 1.08396 1.08934 1.10528 1.11114 1.12015 1.12610 1.14396 1.16037 1.16572 1.17752 1.19165 1.19419 1.20100 1.20397 1.23871 1.25358 1.25642 1.27166 1.27862 1.28503 1.29876 1.30609 1.32963 1.34414 1.35755 1.38048 1.40864 1.41474 1.43430 1.45075 1.45394 1.46037 1.46423 1.47738 1.48158 1.49288 1.50208 1.51438 1.51531 1.52313 1.52722 1.53139 1.54766 1.55158 1.56072 1.56374 1.56989 1.58517 1.59067 1.59536 1.60546 1.61126 1.61761 1.62300 1.62932 1.63239 1.64242 1.64561 1.65359 1.66643 1.67137 1.67911 1.68443 1.70361 1.71328 1.71773 1.72457 1.72679 1.73703 1.74338 1.75696 1.75872 1.76491 1.77191 1.77753 1.78212 1.79253 1.79957 1.81224 1.82737 1.83171 1.83526 1.84228 1.84738 1.85546 1.85965 1.88378 1.90283 1.90823 1.92212 1.93354 1.94912 1.94963 1.95975 1.96329 1.98000 1.99728 2.00699 2.00990 2.03688 2.04648 2.07242 2.07512 2.08187 2.09042 2.09763 2.10232 2.11084 2.14929 2.16442 2.17015 2.17711 2.20158 2.21144 2.21288 2.22287 2.22592 2.25684 2.26661 2.28156 2.29498 2.30496 2.32481 2.32615 2.33832 2.35002 2.36143 2.37925 2.41024 2.43230 2.43435 2.44144 2.45538 2.46137 2.46845 2.47996 2.49833 2.51104 2.52160 2.53230 2.53527 2.54426 2.56008 2.56222 2.57238 2.57822 2.58773 2.59444 2.61270 2.61453 2.62147 2.62757 2.64616 2.66688 2.67798 2.69026 2.69393 2.70000 2.71447 2.71773 2.73073 2.73499 2.75069 2.76879 2.77214 2.78744 2.79620 2.80982 2.82329 2.84004 2.85061 2.85260 2.86231 2.87439 2.88666 2.90436 2.90911 2.91874 2.93737 2.94913 2.95836 2.96425 2.99816 3.01122 3.01773 3.03959 3.04750 3.07929 3.09948 3.12002 3.13085 3.14177 3.14771 3.16432 3.19971 3.21716 3.23432 3.25016 3.31554 3.32381 3.33584 3.36101 3.40353 3.42558 3.49892 3.54085 3.55001 3.56092 3.61400 3.66146 3.68190 3.69579 3.74245 3.74689 3.75427 3.77669 3.78216 3.78503 3.78880 3.79431 3.80941 3.82193 3.83084 3.87247 3.90115 3.92863 3.94296 3.97970 3.98773 4.01125 4.11130 4.11603 4.14258 4.16869 4.19014 4.24040 4.33686 4.46315 4.65472 4.80500 4.83979 4.87694 5.07282 5.19447 5.42324 5.49940 5.71056 5.88274 6.34409 6.44121 6.73334 11.55931 11.57766 11.60741 23.59750 23.77070 23.86373 23.89577 23.93088 23.94463 23.95353 23.97170 23.97373 23.98506 23.99826 24.06928 24.09500 24.18103 35.47105 35.52712 35.67056 49.99541 66.79927 141.32757 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 Si F O N N N 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 H 1.382549 -0.168235 -0.189393 0.184119 -0.190574 -0.135503 -0.696176 0.627583 -0.528187 -0.884756 -0.781247 -0.829913 0.759938 -0.626660 -0.848682 0.199303 0.022776 -0.100311 -0.479509 -0.033086 0.182483 0.155230 0.196347 0.152453 0.174453 0.165812 0.188344 0.161441 0.156447 0.159612 0.159512 0.167111 0.190487 0.287181 0.120613 0.142842 0.135406 0.137136 0.141829 0.141225 -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 Si F O N N N C C C C C C C C C C C C C C 1.382549 -0.168235 0.097788 0.184119 -0.190574 -0.135503 -0.358464 0.627583 -0.179387 -0.356148 -0.303747 -0.312803 0.759938 -0.506046 -0.705839 0.334709 0.159912 0.041518 -0.479509 0.108139 -0.00000 -5.84015581e-01 -3.88879617e-01 9.21003658e-01 2.21458115e+02 1.38695332e+01 2.02722998e+02 -8.32772489e+00 5.36200634e+00 1.89597040e+02 -3.4409 -2.5131 -0.0005 0.0004 0.0011 4.6143 7.7872 34.0278 43.8308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8379 34.0251 43.8267 48.3352 60.1635 77.0925 117.4237 145.1591 151.3435 152.5861 161.3981 173.6872 188.9194 190.7754 205.2872 212.2959 223.4771 242.5165 289.6178 313.5197 334.5424 358.2416 394.6564 409.5782 426.6455 475.2405 519.5785 524.2989 589.6349 615.2371 631.0146 649.3604 651.4876 663.3841 681.3674 690.7580 692.4403 695.1591 697.7893 714.3279 744.2208 780.3436 798.2211 828.5470 830.3836 837.4029 855.7836 857.5253 870.1084 873.3161 888.5759 902.7284 911.4271 959.5982 974.7217 984.5205 1018.1787 1030.7141 1031.8776 1046.6942 1099.6145 1132.7853 1167.6349 1168.8131 1183.7925 1186.6980 1231.5457 1246.8654 1250.6317 1282.8051 1289.6708 1292.8673 1302.4279 1311.1544 1324.9584 1330.5006 1344.6303 1364.7362 1380.2924 1420.1608 1435.4211 1451.7045 1454.3048 1458.0950 1458.7238 1465.3581 1469.0479 1470.6836 1475.4254 1484.1590 1536.0355 1538.8641 1634.0309 1646.3233 3011.8680 3013.5311 3019.9084 3021.7653 3061.0551 3068.4659 3082.8900 3083.9076 3085.8808 3088.4083 3108.9856 3115.1528 3128.2478 3165.3013 3193.4322 3198.2798 3210.1357 3247.8607 3252.2232 3631.7821 3.2249 8.3502 4.6912 4.4422 4.4136 4.4878 4.1355 1.4358 1.5169 1.8952 1.5729 2.3146 3.0382 1.7758 2.8359 2.6848 3.1424 3.1791 3.5188 5.7175 4.7641 4.0133 5.1443 2.7666 3.0127 3.1346 2.8420 3.8511 3.6670 1.9993 1.5660 4.0784 4.2325 3.5701 3.0311 1.9473 1.8066 1.9428 2.1442 2.0597 3.1671 1.6531 3.3597 1.5449 1.2991 5.8674 1.4658 1.6972 1.5878 1.9036 1.6962 1.4148 2.4023 1.3572 6.0620 1.3561 3.5235 2.8529 2.8711 2.7680 3.6332 1.4041 1.8483 1.4671 1.5754 1.6893 1.7264 2.6753 1.6221 2.4024 1.2645 1.2733 1.2291 3.3255 1.3186 7.5289 2.5101 1.3730 2.7745 1.3890 2.8030 1.0626 1.1131 1.0534 1.0674 1.0550 1.1205 2.1119 1.0496 1.3160 3.6057 2.5957 7.1504 5.9278 1.0506 1.0455 1.0363 1.0365 1.0974 1.0599 1.1003 1.1002 1.0998 1.0993 1.0988 1.0988 1.1062 1.0883 1.0895 1.0940 1.0933 1.0959 1.1014 1.0673 0.0001 0.0057 0.0053 0.0061 0.0094 0.0157 0.0336 0.0178 0.0205 0.0260 0.0241 0.0411 0.0639 0.0381 0.0704 0.0713 0.0925 0.1102 0.1739 0.3311 0.3141 0.3035 0.4721 0.2734 0.3231 0.4171 0.4520 0.6237 0.7512 0.4459 0.3674 1.0132 1.0584 0.9257 0.8291 0.5474 0.5104 0.5532 0.6151 0.6192 1.0335 0.5931 1.2612 0.6249 0.5278 2.4242 0.6325 0.7353 0.7083 0.8554 0.7891 0.6793 1.1758 0.7363 3.3933 0.7745 2.1521 1.7857 1.8012 1.7867 2.5883 1.0615 1.4847 1.1809 1.3007 1.4016 1.5427 2.4506 1.4948 2.3293 1.2391 1.2540 1.2285 3.3683 1.3638 7.8526 2.6739 1.5067 3.1144 1.6505 3.4028 1.3193 1.3870 1.3195 1.3382 1.3348 1.4247 2.6913 1.3463 1.7079 5.0124 3.6216 11.2487 9.4661 5.6152 5.5939 5.5682 5.5761 6.0587 5.8795 6.1614 6.1648 6.1707 6.1781 6.2575 6.2822 6.3782 6.4242 6.5463 6.5934 6.6383 6.8113 6.8637 8.2940 0.0353 0.0534 0.3932 0.0193 0.1080 2.5648 0.1907 0.4667 0.2456 0.2027 0.6059 0.0588 0.6123 0.6874 0.5062 1.9085 1.5443 2.6334 11.9662 2.0255 1.6403 1.5307 2.7197 1.4945 0.2246 0.8496 10.7455 9.1588 9.1262 15.4347 83.8217 15.0804 3.5922 3.2047 32.4179 18.2009 10.5969 7.2433 2.1766 14.0093 12.7116 23.2021 0.6802 2.1520 3.5700 16.8143 7.5463 49.7022 70.5717 45.5772 177.0358 5.0679 52.1437 0.0921 9.4933 0.4432 15.6554 0.6758 10.7451 34.4446 49.6919 1.6184 32.7922 6.4749 38.4155 30.9189 7.8414 86.6359 36.0291 34.0824 40.4101 24.5361 12.7547 39.1593 4.9964 2.6622 6.8276 15.8446 20.9296 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Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF12/opt-b #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 simeconazole CONF12 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 28 19 16 14 14 14 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 1 27.9769284 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 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 1.0078250 0 1 0 2 2 2 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 1 12.2500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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1.094525 3.285122 5.823696 6.051038 6.521241 6.904013 7.324901 8.785123 7.477166 9.453304 4.187289 4.092465 6.571902 6.588258 3.682317 3.074546 4.282481 0.000000 2.507596 7.681747 5.373809 6.941816 7.683985 8.901125 3.236820 4.668579 5.606427 3.271971 1.094722 4.042100 5.040401 4.936975 6.008735 5.815915 6.758802 7.776643 6.652064 8.787990 3.557866 2.885829 5.794626 5.429760 3.166233 3.482663 4.301810 1.766404 0.000000 2.507430 8.824044 5.072626 6.932768 7.506132 9.057105 3.196906 4.701406 5.533587 4.035452 1.094671 3.314210 5.543899 5.799984 6.494722 6.903511 7.503453 7.977238 7.659585 8.741707 2.991351 3.276260 5.393412 5.564991 4.330697 4.247263 4.907387 1.765884 1.768973 0.000000 2.491876 8.377215 4.214486 7.080673 7.038292 8.928268 4.074862 4.772903 6.119249 3.293415 3.311249 1.094736 5.394715 6.282802 5.568779 7.178839 6.558490 8.256326 7.277619 8.205121 4.209391 4.873417 6.081242 6.698868 4.319966 3.176333 3.527232 3.139139 4.309016 3.641670 0.000000 2.493027 8.760855 3.464225 6.158832 6.143227 8.166654 3.313827 4.062271 5.104168 4.044844 3.282536 1.094301 5.133508 6.084841 5.582671 7.226087 6.806046 7.435450 7.515085 7.416308 3.020427 4.229989 4.804100 5.727916 4.908388 4.327459 4.289358 3.563004 4.298198 3.139574 1.769861 0.000000 2.480082 7.535495 2.619437 5.575045 5.363652 7.326752 3.339019 3.514166 4.817226 3.316081 4.030933 1.091614 4.233733 5.379630 4.289071 6.345981 5.444321 6.777166 6.347154 6.508981 3.510831 4.348723 4.801521 5.582424 4.292190 3.694944 3.124166 4.295241 4.896339 4.301159 1.779346 1.763788 0.000000 4.157056 6.444932 0.972719 2.488883 2.005340 4.070888 3.202024 1.966264 2.435779 4.799381 5.850619 4.073158 2.779674 4.095484 2.892542 5.138421 4.232754 3.695820 5.165126 3.185324 3.393746 4.064609 2.607094 3.488088 5.234166 5.724207 4.298719 6.599075 6.304393 5.995896 5.055230 4.266404 3.359621 0.000000 4.128587 4.488797 4.139088 3.728344 4.837895 5.066805 2.914005 2.757731 3.018328 4.090156 4.937219 5.712770 2.160458 1.084308 3.390095 2.132006 3.866652 3.924490 3.362926 5.466835 3.752619 2.250335 3.938349 2.451697 3.456406 5.099739 4.239886 5.851755 4.505803 5.396022 6.515044 6.147883 5.747536 4.548856 0.000000 4.261272 4.500849 2.392041 3.643614 3.378780 4.514063 3.916624 2.741471 3.780097 3.879254 6.106829 4.513746 2.143510 3.381850 1.081464 3.868705 2.143535 4.304088 3.369111 3.942077 4.657273 4.544956 4.466773 4.495309 4.202738 4.743225 2.994981 6.676100 6.408384 6.644330 5.206542 5.206837 3.744915 2.365372 4.287957 0.000000 5.806214 2.589825 5.865271 5.294499 6.218191 5.790141 5.113585 4.718805 5.113473 4.944085 6.656976 7.373250 3.423297 2.167768 3.869909 1.082755 3.395156 5.004993 2.141159 6.424759 6.090053 4.554819 6.158868 4.654986 4.066060 5.765466 4.870589 7.349709 6.108022 7.362496 7.988154 8.047428 7.284104 6.140126 2.477556 4.951219 0.000000 5.916752 2.592220 4.809390 5.235423 5.168874 5.306102 5.754287 4.718025 5.600384 4.786610 7.578401 6.509150 3.417679 3.865071 2.167534 3.395287 1.082747 5.301636 2.138451 5.188692 6.696065 6.034242 6.515034 5.988614 4.727191 5.469568 3.854681 8.036501 7.630551 8.333922 6.984188 7.373132 5.857018 4.767209 4.949087 2.493338 4.274006 0.000000 6.720500 5.680378 4.838131 2.135590 3.234839 2.148145 5.019515 3.937293 2.883177 6.970915 7.862953 7.703583 3.717527 3.558755 4.391534 4.130284 4.870604 1.078881 4.736631 3.152376 5.380445 4.849831 3.661409 2.561978 6.631872 8.062012 6.708871 8.860725 7.673043 8.034326 8.705192 7.907872 7.357809 4.509949 3.550963 4.946342 4.527610 5.678870 0.000000 7.714810 7.024939 4.644196 3.138653 2.103762 2.150979 6.483927 4.987323 4.473801 7.958387 9.386451 7.752182 5.026951 5.899436 4.691076 6.417872 5.315291 3.137738 6.136910 1.079115 6.695174 7.008855 4.784356 5.200398 8.135877 8.929452 7.248563 10.196022 9.653566 9.544275 8.675477 7.940601 6.926238 3.714068 6.459677 4.346995 7.271780 5.481960 4.165483 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1515,-.251,-.0323;1.8573,4.2566,-.2123;-.4426,-1.5968,-1.0379;2.0563,-1.803,.5385;2.3004,-2.2649,-.7176;4.1661,-1.3362,.1528;-1.664,-1.0002,.9094;-.282,-.9772,.2359;.7054,-1.8311,1.0819;-2.8212,1.5265,-.5662;-4.5756,-.266,1.2115;-3.5988,-1.3093,-1.5213;.282,.4459,.1077;.4249,1.2616,1.2364;.6914,.9471,-1.1282;.9526,2.5461,1.1399;1.224,2.2299,-1.2468;3.18,-1.2421,1.029;1.3434,3.0065,-.1078;3.5781,-1.9626,-.898;-1.9248,-2.0465,1.1118;-1.6103,-.5019,1.883;.3541,-2.8645,1.0955;.7585,-1.4587,2.1048;-2.4612,2.138,.2661;-3.7432,1.9803,-.9442;-2.0709,1.5757,-1.3581;-5.496,.1104,.754;-4.3561,.3641,2.0793;-4.7784,-1.2782,1.5757;-4.4795,-.9105,-2.035;-3.8217,-2.3376,-1.2206;-2.7644,-1.3448,-2.2242;.4232,-1.9255,-1.3357;.1152,.9046,2.2123;.5756,.3358,-2.0128;1.0609,3.1854,2.007;1.5401,2.6271,-2.2032;3.2295,-.7891,2.0069;4.0957,-2.2069,-1.8128; 0.3885158 0.2491954 0.1789874 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= 568 RedAO= T EigKep= 1.20D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.97D-07 NBFU= 567 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= 585 582 583 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69177336396 -1174.69177336384 0.000000000125 -1174.69177336 2 1.170525993840e+03 -6.288155968400e+03 2.176189390732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. PT564.200S 2021-07-28T22:34:22.000 -66.08025 -24.69506 -19.12715 -14.41974 -14.35843 -14.32029 -10.26947 -10.26116 -10.25588 -10.24189 -10.23620 -10.19912 -10.19721 -10.19602 -10.19313 -10.19205 -10.16573 -10.14568 -10.14161 -10.13727 -5.25311 -3.61157 -3.61109 -3.61078 -1.23354 -1.10234 -1.03905 -0.92537 -0.88351 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70535 -0.67901 -0.67464 -0.64968 -0.64667 -0.63965 -0.61951 -0.59502 -0.56263 -0.55769 -0.54159 -0.50730 -0.50659 -0.49191 -0.47682 -0.47193 -0.46229 -0.45833 -0.44813 -0.44359 -0.44004 -0.42848 -0.42152 -0.41483 -0.41206 -0.40523 -0.40176 -0.39230 -0.38633 -0.38384 -0.37866 -0.37267 -0.36946 -0.36105 -0.33981 -0.31634 -0.30566 -0.30029 -0.29886 -0.29764 -0.29306 -0.28114 -0.27743 -0.25869 -0.03693 -0.02615 -0.02492 -0.01696 -0.00112 0.00632 0.00930 0.01740 0.02224 0.02316 0.02559 0.02945 0.03260 0.04304 0.04493 0.04944 0.05150 0.05548 0.05900 0.06488 0.06711 0.06997 0.07381 0.07724 0.08069 0.08571 0.09026 0.09185 0.09474 0.09743 0.10123 0.10474 0.10559 0.10778 0.11199 0.11509 0.11661 0.12276 0.12545 0.12700 0.13353 0.13608 0.13968 0.14147 0.14771 0.14921 0.15053 0.15249 0.15378 0.15741 0.15922 0.16363 0.16792 0.16997 0.17235 0.17533 0.17820 0.17844 0.18372 0.18760 0.18935 0.19249 0.19663 0.19947 0.20054 0.20390 0.20690 0.20979 0.21143 0.21342 0.21593 0.22050 0.22329 0.22709 0.23104 0.23319 0.23457 0.23806 0.24086 0.24245 0.24681 0.24991 0.25285 0.25673 0.25829 0.26149 0.26519 0.26917 0.27318 0.27583 0.28274 0.28960 0.29043 0.29642 0.30078 0.30739 0.30934 0.31125 0.32075 0.32425 0.32613 0.32912 0.33155 0.34081 0.34206 0.34547 0.34912 0.35645 0.36014 0.36097 0.37305 0.38143 0.38316 0.38389 0.39428 0.39780 0.40458 0.40512 0.41148 0.42204 0.42769 0.43306 0.44465 0.44921 0.45662 0.46159 0.47225 0.49259 0.49725 0.51751 0.52150 0.52985 0.53759 0.54356 0.55092 0.55834 0.55994 0.56858 0.57019 0.57515 0.58465 0.58936 0.59353 0.59931 0.60530 0.61145 0.61494 0.62371 0.62415 0.63206 0.63794 0.64402 0.64853 0.65039 0.65408 0.65791 0.66054 0.66732 0.67117 0.67542 0.68140 0.68964 0.69418 0.70224 0.70803 0.71807 0.72025 0.72426 0.72658 0.73289 0.73652 0.74183 0.74938 0.75077 0.76098 0.76458 0.77101 0.77589 0.77953 0.78785 0.79021 0.80298 0.81180 0.82484 0.83216 0.83898 0.84428 0.84547 0.85404 0.86034 0.86600 0.86959 0.87862 0.88608 0.89073 0.89864 0.90684 0.90788 0.91590 0.93387 0.93984 0.94549 0.96329 0.96875 0.97409 0.99169 0.99949 1.00964 1.01290 1.03132 1.03382 1.04243 1.04949 1.06289 1.07666 1.08396 1.08934 1.10528 1.11114 1.12015 1.12610 1.14396 1.16037 1.16572 1.17752 1.19165 1.19419 1.20100 1.20397 1.23871 1.25358 1.25642 1.27166 1.27862 1.28503 1.29876 1.30609 1.32963 1.34414 1.35755 1.38048 1.40864 1.41474 1.43430 1.45075 1.45394 1.46037 1.46423 1.47738 1.48158 1.49288 1.50208 1.51438 1.51531 1.52313 1.52722 1.53139 1.54766 1.55158 1.56072 1.56374 1.56989 1.58517 1.59067 1.59536 1.60546 1.61126 1.61761 1.62300 1.62932 1.63239 1.64242 1.64561 1.65359 1.66643 1.67137 1.67911 1.68443 1.70361 1.71328 1.71773 1.72457 1.72679 1.73703 1.74338 1.75696 1.75872 1.76491 1.77191 1.77753 1.78212 1.79253 1.79957 1.81224 1.82737 1.83171 1.83526 1.84228 1.84738 1.85546 1.85965 1.88378 1.90283 1.90823 1.92212 1.93354 1.94912 1.94963 1.95975 1.96329 1.98000 1.99728 2.00699 2.00990 2.03688 2.04648 2.07242 2.07512 2.08187 2.09042 2.09763 2.10232 2.11084 2.14929 2.16442 2.17015 2.17711 2.20158 2.21144 2.21288 2.22287 2.22592 2.25684 2.26661 2.28156 2.29498 2.30496 2.32481 2.32615 2.33832 2.35002 2.36143 2.37925 2.41024 2.43230 2.43435 2.44144 2.45538 2.46137 2.46845 2.47996 2.49833 2.51104 2.52160 2.53230 2.53527 2.54426 2.56008 2.56222 2.57238 2.57822 2.58773 2.59444 2.61270 2.61453 2.62147 2.62757 2.64616 2.66688 2.67798 2.69026 2.69393 2.70000 2.71447 2.71773 2.73073 2.73499 2.75069 2.76879 2.77214 2.78744 2.79620 2.80982 2.82329 2.84004 2.85061 2.85260 2.86231 2.87439 2.88666 2.90436 2.90911 2.91874 2.93737 2.94913 2.95836 2.96425 2.99816 3.01122 3.01773 3.03959 3.04750 3.07929 3.09948 3.12002 3.13085 3.14177 3.14771 3.16432 3.19971 3.21716 3.23432 3.25016 3.31554 3.32381 3.33584 3.36101 3.40353 3.42558 3.49892 3.54085 3.55001 3.56092 3.61400 3.66146 3.68190 3.69579 3.74245 3.74689 3.75427 3.77669 3.78216 3.78503 3.78880 3.79431 3.80941 3.82193 3.83084 3.87247 3.90115 3.92863 3.94296 3.97970 3.98773 4.01125 4.11130 4.11603 4.14258 4.16869 4.19014 4.24040 4.33686 4.46315 4.65472 4.80500 4.83979 4.87694 5.07282 5.19447 5.42324 5.49940 5.71056 5.88274 6.34409 6.44121 6.73334 11.55931 11.57766 11.60741 23.59750 23.77070 23.86373 23.89577 23.93088 23.94463 23.95353 23.97170 23.97373 23.98506 23.99826 24.06928 24.09500 24.18103 35.47105 35.52712 35.67056 49.99541 66.79927 141.32757 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 Si F O N N N 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 H 1.382549 -0.168235 -0.189393 0.184119 -0.190574 -0.135503 -0.696176 0.627583 -0.528187 -0.884756 -0.781247 -0.829913 0.759938 -0.626660 -0.848682 0.199303 0.022776 -0.100311 -0.479509 -0.033086 0.182483 0.155230 0.196347 0.152453 0.174453 0.165812 0.188344 0.161441 0.156447 0.159612 0.159512 0.167111 0.190487 0.287181 0.120613 0.142842 0.135406 0.137136 0.141829 0.141225 -0.00000 -1.4844 -0.9884 2.3410 2.9429 -143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072 -10.7043 -4.6247 15.3290 -2.7318 -1.7759 -2.1072 -56.4994 -26.4434 -0.4128 -10.0268 6.5229 -19.0983 36.5327 11.8779 11.8527 9.6892 -5480.2622 -2848.0922 -846.2051 50.5300 -26.6057 -20.3809 7.5165 -9.0779 2.3277 -1319.5379 -942.4308 -545.6726 23.8264 -24.2612 -6.5720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 PAULAPLA 2021-07-28T00:00:00.000 0 Wavefunction simeconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6917734 RMSD=4.967e-09 Dipole=-0.5747471,0.2309284,-0.9782049 Quadrupole=-8.2015489,-3.3784476,11.5799965,1.9493525,0.5689891,0.577124 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.3010367329 0.1753674388 -0.0378884825 0 1.9050961143 -4.0100190244 0.8670805916 0 -0.6877540061 1.7787499618 0.8343754228 0 1.8431085646 1.8945643471 -0.6996630615 0 2.0292485987 2.5338339732 0.4866842062 0 3.9604034513 1.590466183 -0.2071030349 0 -1.8235558179 0.8636749472 -1.0398362099 0 -0.4618751806 1.0012566909 -0.3389845851 0 0.5085464892 1.7811924251 -1.2715940009 0 -2.9037632296 -1.4947670499 0.7410341894 0 -4.6879021143 -0.0494132047 -1.303296781 0 -3.8398036769 1.4017269211 1.2824177142 0 0.1638343479 -0.3613460324 -0.0051626819 0 0.3770048906 -1.3141284273 -1.0084389969 0 0.5603842913 -0.6695636442 1.2963853326 0 0.9609184411 -2.5456581083 -0.7257740613 0 1.1485562035 -1.8961787314 1.6008244804 0 3.0054417411 1.32935521 -1.0839133275 0 1.3367404141 -2.8128138004 0.5815302714 0 3.3138460747 2.3230649395 0.7350082337 0 -2.1268554299 1.8586431655 -1.3889222954 0 -1.7186371258 0.2415482041 -1.9347960323 0 0.1100733262 2.7843418764 -1.4339798602 0 0.6083852296 1.276938322 -2.2326004872 0 -2.4918491621 -2.1944544491 0.0082505186 0 -3.8140951294 -1.9387988421 1.1568650664 0 -2.1750517624 -1.3987354347 1.5486062942 0 -5.6025095025 -0.4060160599 -0.819238219 0 -4.4143425478 -0.7794321116 -2.071836778 0 -4.9269725359 0.8927542914 -1.8067562007 0 -4.715362429 1.0325599117 1.8260718284 0 -4.1015969892 2.3673980052 0.8392039263 0 -3.0284564239 1.573697319 1.9921808322 0 0.1528137351 2.1876203654 1.103545864 0 0.0792436069 -1.1084364199 -2.0305707607 0 0.3908627152 0.0493036401 2.0863582158 0 1.1237927038 -3.2902219712 -1.4948358694 0 1.4551189516 -2.1440206993 2.6092563256 0 3.104028948 0.751220357 -1.9894657116 0 3.7929807224 2.7145700204 1.6191144683 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.301,.1754,-.0379;1.9051,-4.01,.8671;-.6878,1.7788,.8344;1.8431,1.8946,-.6997;2.0292,2.5338,.4867;3.9604,1.5905,-.2071;-1.8236,.8637,-1.0398;-.4619,1.0013,-.339;.5085,1.7812,-1.2716;-2.9038,-1.4948,.741;-4.6879,-.0494,-1.3033;-3.8398,1.4017,1.2824;.1638,-.3613,-.0052;.377,-1.3141,-1.0084;.5604,-.6696,1.2964;.9609,-2.5457,-.7258;1.1486,-1.8962,1.6008;3.0054,1.3294,-1.0839;1.3367,-2.8128,.5815;3.3138,2.3231,.735;-2.1269,1.8586,-1.3889;-1.7186,.2415,-1.9348;.1101,2.7843,-1.434;.6084,1.2769,-2.2326;-2.4918,-2.1945,.0083;-3.8141,-1.9388,1.1569;-2.1751,-1.3987,1.5486;-5.6025,-.406,-.8192;-4.4143,-.7794,-2.0718;-4.927,.8928,-1.8068;-4.7154,1.0326,1.8261;-4.1016,2.3674,.8392;-3.0285,1.5737,1.9922;.1528,2.1876,1.1035;.0792,-1.1084,-2.0306;.3909,.0493,2.0864;1.1238,-3.2902,-1.4948;1.4551,-2.144,2.6093;3.104,.7512,-1.9895;3.793,2.7146,1.6191; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF12/opt-b #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 simeconazole CONF12 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 28 19 16 14 14 14 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 1 27.9769284 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 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 1.0078250 0 1 0 2 2 2 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 1 12.2500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1766.7933239667 40 40 40 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 -0.0445135029 0.000000 6.740938 0.000000 3.187621 6.343011 0.000000 5.464047 6.109225 2.961748 0.000000 5.852306 6.556076 2.841328 1.360417 0.000000 7.399976 6.061649 4.767127 2.195001 2.258460 0.000000 1.913274 6.425891 2.374885 3.823987 4.468087 5.888621 0.000000 2.972136 5.671863 1.425584 2.498207 3.039115 4.463307 1.537627 0.000000 4.314351 6.329487 2.422034 1.456370 2.443470 3.617297 2.516794 1.555564 0.000000 1.885178 5.428398 3.954153 6.007992 6.374082 7.585144 3.146521 3.655050 5.140665 0.000000 1.890815 7.991531 4.890093 6.840871 7.416017 8.870402 3.017884 4.460169 5.509555 3.074327 0.000000 1.880807 7.903377 3.205980 6.038793 6.029978 7.943395 3.122118 3.768252 5.057185 3.091754 3.083991 0.000000 3.506346 4.135894 2.451538 2.896796 3.479045 4.273674 2.553614 1.536111 2.512597 3.354342 5.032077 4.560198 0.000000 4.085163 3.622218 3.754407 3.541259 4.446585 4.681832 3.096172 2.552038 3.109271 3.722462 5.228741 5.514106 1.399928 0.000000 4.171902 3.626458 2.786672 3.493471 3.615928 4.350671 3.673135 2.551684 3.550128 3.604122 5.889605 4.863342 1.395090 2.400272 0.000000 5.103080 2.360722 4.883922 4.527087 5.330349 5.135509 4.413104 3.841165 4.384540 4.265169 6.202737 6.531586 2.434305 1.391948 2.787344 0.000000 5.174511 2.362002 4.179065 4.488249 4.652090 4.830298 4.839766 3.840766 4.709932 4.161930 6.775597 5.988430 2.429935 2.782504 1.393992 2.422827 0.000000 6.495962 5.790169 4.185867 1.348380 2.206921 1.322470 4.851600 3.561580 2.544379 6.798883 7.818994 7.243076 3.478061 3.728590 3.954719 4.395915 4.589108 0.000000 5.551746 1.355680 5.024437 4.904822 5.392143 5.185983 5.112032 4.316190 5.022436 4.443485 6.890956 6.711945 2.780218 2.386452 2.388989 1.386239 1.383688 4.766113 0.000000 6.997617 6.489220 4.039673 2.098800 1.325247 1.357318 5.627858 4.142066 3.491387 7.296201 8.591351 7.233479 4.204342 4.989371 4.105182 5.601305 4.820802 2.095483 5.505429 0.000000 2.457114 7.469095 2.649613 4.029514 4.609445 6.206717 1.097184 2.147007 2.639149 4.047921 3.194835 3.206091 3.477126 4.059626 4.563328 5.419592 5.810817 5.168525 6.140170 5.859010 0.000000 2.471159 6.249622 3.330769 4.116315 5.016452 6.087364 1.094990 2.168691 2.787595 3.402849 3.049588 4.024404 2.762366 2.769473 4.057659 4.050959 5.029044 4.921813 4.999636 6.065184 1.754884 0.000000 4.515694 7.394615 2.606373 2.081907 2.726708 4.213740 2.753767 2.169224 1.091540 5.667863 5.573851 4.989185 3.455396 4.129140 4.425736 5.443748 5.674131 3.259247 6.074137 3.896337 2.421322 3.171876 0.000000 4.616687 6.264296 3.367214 2.062983 3.315592 3.928990 2.740038 2.192542 1.089850 5.372154 5.538364 5.670742 2.800550 2.875019 4.030498 4.123960 5.005557 2.658592 5.017560 4.149771 2.920910 2.564323 1.777182 0.000000 2.504590 4.833942 4.441125 6.001089 6.559416 7.483553 3.301099 3.801833 5.142581 1.093713 3.338264 4.046357 3.226937 3.168431 3.647014 3.547357 3.984697 6.620443 3.920346 7.392040 4.302663 3.210513 5.799866 5.165601 0.000000 2.482008 6.089588 4.868077 7.081336 7.389063 8.646326 4.079412 4.703070 6.198466 1.094890 3.222687 3.342983 4.434252 4.758579 4.557027 5.168497 4.982652 7.887205 5.256046 8.315587 4.873231 4.324723 6.664806 6.433333 1.770031 0.000000 2.502520 4.891920 3.580306 5.660932 5.853966 7.047102 3.455732 3.501133 5.026646 1.091978 4.033415 3.268768 2.993453 3.613673 2.842168 4.040117 3.361034 6.419513 3.907370 6.681447 4.386560 3.877233 5.622789 5.404098 1.762449 1.769631 0.000000 2.499058 8.496861 5.626941 7.793856 8.282022 9.788256 3.992652 5.351372 6.506421 3.301978 1.094525 3.285122 5.823696 6.051038 6.521241 6.904013 7.324901 8.785123 7.477166 9.453304 4.187289 4.092465 6.571902 6.588258 3.682317 3.074546 4.282481 0.000000 2.507596 7.681747 5.373809 6.941816 7.683985 8.901125 3.236820 4.668579 5.606427 3.271971 1.094722 4.042100 5.040401 4.936975 6.008735 5.815915 6.758802 7.776643 6.652064 8.787990 3.557866 2.885829 5.794626 5.429760 3.166233 3.482663 4.301810 1.766404 0.000000 2.507430 8.824044 5.072626 6.932768 7.506132 9.057105 3.196906 4.701406 5.533587 4.035452 1.094671 3.314210 5.543899 5.799984 6.494722 6.903511 7.503453 7.977238 7.659585 8.741707 2.991351 3.276260 5.393412 5.564991 4.330697 4.247263 4.907387 1.765884 1.768973 0.000000 2.491876 8.377215 4.214486 7.080673 7.038292 8.928268 4.074862 4.772903 6.119249 3.293415 3.311249 1.094736 5.394715 6.282802 5.568779 7.178839 6.558490 8.256326 7.277619 8.205121 4.209391 4.873417 6.081242 6.698868 4.319966 3.176333 3.527232 3.139139 4.309016 3.641670 0.000000 2.493027 8.760855 3.464225 6.158832 6.143227 8.166654 3.313827 4.062271 5.104168 4.044844 3.282536 1.094301 5.133508 6.084841 5.582671 7.226087 6.806046 7.435450 7.515085 7.416308 3.020427 4.229989 4.804100 5.727916 4.908388 4.327459 4.289358 3.563004 4.298198 3.139574 1.769861 0.000000 2.480082 7.535495 2.619437 5.575045 5.363652 7.326752 3.339019 3.514166 4.817226 3.316081 4.030933 1.091614 4.233733 5.379630 4.289071 6.345981 5.444321 6.777166 6.347154 6.508981 3.510831 4.348723 4.801521 5.582424 4.292190 3.694944 3.124166 4.295241 4.896339 4.301159 1.779346 1.763788 0.000000 4.157056 6.444932 0.972719 2.488883 2.005340 4.070888 3.202024 1.966264 2.435779 4.799381 5.850619 4.073158 2.779674 4.095484 2.892542 5.138421 4.232754 3.695820 5.165126 3.185324 3.393746 4.064609 2.607094 3.488088 5.234166 5.724207 4.298719 6.599075 6.304393 5.995896 5.055230 4.266404 3.359621 0.000000 4.128587 4.488797 4.139088 3.728344 4.837895 5.066805 2.914005 2.757731 3.018328 4.090156 4.937219 5.712770 2.160458 1.084308 3.390095 2.132006 3.866652 3.924490 3.362926 5.466835 3.752619 2.250335 3.938349 2.451697 3.456406 5.099739 4.239886 5.851755 4.505803 5.396022 6.515044 6.147883 5.747536 4.548856 0.000000 4.261272 4.500849 2.392041 3.643614 3.378780 4.514063 3.916624 2.741471 3.780097 3.879254 6.106829 4.513746 2.143510 3.381850 1.081464 3.868705 2.143535 4.304088 3.369111 3.942077 4.657273 4.544956 4.466773 4.495309 4.202738 4.743225 2.994981 6.676100 6.408384 6.644330 5.206542 5.206837 3.744915 2.365372 4.287957 0.000000 5.806214 2.589825 5.865271 5.294499 6.218191 5.790141 5.113585 4.718805 5.113473 4.944085 6.656976 7.373250 3.423297 2.167768 3.869909 1.082755 3.395156 5.004993 2.141159 6.424759 6.090053 4.554819 6.158868 4.654986 4.066060 5.765466 4.870589 7.349709 6.108022 7.362496 7.988154 8.047428 7.284104 6.140126 2.477556 4.951219 0.000000 5.916752 2.592220 4.809390 5.235423 5.168874 5.306102 5.754287 4.718025 5.600384 4.786610 7.578401 6.509150 3.417679 3.865071 2.167534 3.395287 1.082747 5.301636 2.138451 5.188692 6.696065 6.034242 6.515034 5.988614 4.727191 5.469568 3.854681 8.036501 7.630551 8.333922 6.984188 7.373132 5.857018 4.767209 4.949087 2.493338 4.274006 0.000000 6.720500 5.680378 4.838131 2.135590 3.234839 2.148145 5.019515 3.937293 2.883177 6.970915 7.862953 7.703583 3.717527 3.558755 4.391534 4.130284 4.870604 1.078881 4.736631 3.152376 5.380445 4.849831 3.661409 2.561978 6.631872 8.062012 6.708871 8.860725 7.673043 8.034326 8.705192 7.907872 7.357809 4.509949 3.550963 4.946342 4.527610 5.678870 0.000000 7.714810 7.024939 4.644196 3.138653 2.103762 2.150979 6.483927 4.987323 4.473801 7.958387 9.386451 7.752182 5.026951 5.899436 4.691076 6.417872 5.315291 3.137738 6.136910 1.079115 6.695174 7.008855 4.784356 5.200398 8.135877 8.929452 7.248563 10.196022 9.653566 9.544275 8.675477 7.940601 6.926238 3.714068 6.459677 4.346995 7.271780 5.481960 4.165483 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1515,-.251,-.0323;1.8573,4.2566,-.2123;-.4426,-1.5968,-1.0379;2.0563,-1.803,.5385;2.3004,-2.2649,-.7176;4.1661,-1.3362,.1528;-1.664,-1.0002,.9094;-.282,-.9772,.2359;.7054,-1.8311,1.0819;-2.8212,1.5265,-.5662;-4.5756,-.266,1.2115;-3.5988,-1.3093,-1.5213;.282,.4459,.1077;.4249,1.2616,1.2364;.6914,.9471,-1.1282;.9526,2.5461,1.1399;1.224,2.2299,-1.2468;3.18,-1.2421,1.029;1.3434,3.0065,-.1078;3.5781,-1.9626,-.898;-1.9248,-2.0465,1.1118;-1.6103,-.5019,1.883;.3541,-2.8645,1.0955;.7585,-1.4587,2.1048;-2.4612,2.138,.2661;-3.7432,1.9803,-.9442;-2.0709,1.5757,-1.3581;-5.496,.1104,.754;-4.3561,.3641,2.0793;-4.7784,-1.2782,1.5757;-4.4795,-.9105,-2.035;-3.8217,-2.3376,-1.2206;-2.7644,-1.3448,-2.2242;.4232,-1.9255,-1.3357;.1152,.9046,2.2123;.5756,.3358,-2.0128;1.0609,3.1854,2.007;1.5401,2.6271,-2.2032;3.2295,-.7891,2.0069;4.0957,-2.2069,-1.8128; 0.3885158 0.2491954 0.1789874 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= 568 RedAO= T EigKep= 1.20D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.97D-07 NBFU= 567 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= 585 582 583 584 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69177336396 -1174.69177336 1 1.170525994760e+03 -6.288155964124e+03 2.176189385537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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 5.1876 239.00 0.0099 0.000 77 80 0.28879 77 81 -0.18455 78 79 0.59399 -1174.50113332 2 Singlet-A 5.6677 218.75 0.0081 0.000 78 80 0.37807 78 81 0.59012 3 Singlet-A 5.8269 212.78 0.0197 0.000 76 79 -0.25538 77 79 -0.31897 78 79 0.15025 78 80 0.44888 78 81 -0.30037 4 Singlet-A 5.8870 210.61 0.0017 0.000 75 79 0.12340 76 79 0.62783 77 79 -0.23493 78 80 0.13326 5 Singlet-A 5.9053 209.95 0.0036 0.000 78 82 0.68456 6 Singlet-A 6.0766 204.03 0.0052 0.000 73 80 0.16044 73 81 0.23851 74 80 0.32758 74 81 0.48614 74 82 0.15725 7 Singlet-A 6.1600 201.27 0.0101 0.000 75 79 -0.17919 75 80 0.11964 76 80 0.55553 76 81 -0.30001 77 79 -0.16923 8 Singlet-A 6.1999 199.98 0.0085 0.000 75 79 0.52245 76 81 -0.21565 77 79 0.11684 77 80 -0.26676 77 81 -0.23204 9 Singlet-A 6.2141 199.52 0.0022 0.000 75 79 0.34305 77 80 0.33664 77 81 0.48582 10 Singlet-A 6.2869 197.21 0.0502 0.000 75 80 0.15268 75 81 0.19079 76 80 0.32775 76 81 0.52717 PT18282.500S 2021-07-28T22:53:26.000 -66.08025 -24.69506 -19.12715 -14.41974 -14.35843 -14.32029 -10.26947 -10.26116 -10.25588 -10.24189 -10.23620 -10.19912 -10.19721 -10.19602 -10.19313 -10.19205 -10.16573 -10.14568 -10.14161 -10.13727 -5.25311 -3.61157 -3.61109 -3.61078 -1.23354 -1.10234 -1.03905 -0.92537 -0.88351 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70535 -0.67901 -0.67464 -0.64968 -0.64667 -0.63965 -0.61951 -0.59502 -0.56263 -0.55769 -0.54159 -0.50730 -0.50659 -0.49191 -0.47682 -0.47193 -0.46229 -0.45833 -0.44813 -0.44359 -0.44004 -0.42848 -0.42152 -0.41483 -0.41206 -0.40523 -0.40176 -0.39230 -0.38633 -0.38384 -0.37866 -0.37267 -0.36946 -0.36105 -0.33981 -0.31634 -0.30566 -0.30029 -0.29886 -0.29764 -0.29306 -0.28114 -0.27743 -0.25869 -0.03693 -0.02615 -0.02492 -0.01696 -0.00112 0.00632 0.00930 0.01740 0.02224 0.02316 0.02559 0.02945 0.03260 0.04304 0.04493 0.04944 0.05150 0.05548 0.05900 0.06488 0.06711 0.06997 0.07381 0.07724 0.08069 0.08571 0.09026 0.09185 0.09474 0.09743 0.10123 0.10474 0.10559 0.10778 0.11199 0.11509 0.11661 0.12276 0.12545 0.12700 0.13353 0.13608 0.13968 0.14147 0.14771 0.14921 0.15053 0.15249 0.15378 0.15741 0.15922 0.16363 0.16792 0.16997 0.17235 0.17533 0.17820 0.17844 0.18372 0.18760 0.18935 0.19249 0.19663 0.19947 0.20054 0.20390 0.20690 0.20979 0.21143 0.21342 0.21593 0.22050 0.22329 0.22709 0.23104 0.23319 0.23457 0.23806 0.24086 0.24245 0.24681 0.24991 0.25285 0.25673 0.25829 0.26149 0.26519 0.26917 0.27318 0.27583 0.28274 0.28960 0.29043 0.29642 0.30078 0.30739 0.30934 0.31125 0.32075 0.32425 0.32613 0.32912 0.33155 0.34081 0.34206 0.34547 0.34912 0.35645 0.36014 0.36097 0.37305 0.38143 0.38316 0.38389 0.39428 0.39780 0.40458 0.40512 0.41148 0.42204 0.42769 0.43306 0.44465 0.44921 0.45662 0.46159 0.47225 0.49259 0.49725 0.51751 0.52150 0.52985 0.53759 0.54356 0.55092 0.55834 0.55994 0.56858 0.57019 0.57515 0.58465 0.58936 0.59353 0.59931 0.60530 0.61145 0.61494 0.62371 0.62415 0.63206 0.63794 0.64402 0.64853 0.65039 0.65408 0.65791 0.66054 0.66732 0.67117 0.67542 0.68140 0.68964 0.69418 0.70224 0.70803 0.71807 0.72025 0.72426 0.72658 0.73289 0.73652 0.74183 0.74938 0.75077 0.76098 0.76458 0.77101 0.77589 0.77953 0.78785 0.79021 0.80298 0.81180 0.82484 0.83216 0.83898 0.84428 0.84547 0.85404 0.86034 0.86600 0.86959 0.87862 0.88608 0.89073 0.89864 0.90684 0.90788 0.91590 0.93387 0.93984 0.94549 0.96329 0.96875 0.97409 0.99169 0.99949 1.00964 1.01290 1.03132 1.03382 1.04243 1.04949 1.06289 1.07666 1.08396 1.08934 1.10528 1.11114 1.12015 1.12610 1.14396 1.16037 1.16572 1.17752 1.19165 1.19419 1.20100 1.20397 1.23871 1.25358 1.25642 1.27166 1.27862 1.28503 1.29876 1.30609 1.32963 1.34414 1.35755 1.38048 1.40864 1.41474 1.43430 1.45075 1.45394 1.46037 1.46423 1.47738 1.48158 1.49288 1.50208 1.51438 1.51531 1.52313 1.52722 1.53139 1.54766 1.55158 1.56072 1.56374 1.56989 1.58517 1.59067 1.59536 1.60546 1.61126 1.61761 1.62300 1.62932 1.63239 1.64242 1.64561 1.65359 1.66643 1.67137 1.67911 1.68443 1.70361 1.71328 1.71773 1.72457 1.72679 1.73703 1.74338 1.75696 1.75872 1.76491 1.77191 1.77753 1.78212 1.79253 1.79957 1.81224 1.82737 1.83171 1.83526 1.84228 1.84738 1.85546 1.85965 1.88378 1.90283 1.90823 1.92212 1.93354 1.94912 1.94963 1.95975 1.96329 1.98000 1.99728 2.00699 2.00990 2.03688 2.04648 2.07242 2.07512 2.08187 2.09042 2.09763 2.10232 2.11084 2.14929 2.16442 2.17015 2.17711 2.20158 2.21144 2.21288 2.22287 2.22592 2.25684 2.26661 2.28156 2.29498 2.30496 2.32481 2.32615 2.33832 2.35002 2.36143 2.37925 2.41024 2.43230 2.43435 2.44144 2.45538 2.46137 2.46845 2.47996 2.49833 2.51104 2.52160 2.53230 2.53527 2.54426 2.56008 2.56222 2.57238 2.57822 2.58773 2.59444 2.61270 2.61453 2.62147 2.62757 2.64616 2.66688 2.67798 2.69026 2.69393 2.70000 2.71447 2.71773 2.73073 2.73499 2.75069 2.76879 2.77214 2.78744 2.79620 2.80982 2.82329 2.84004 2.85061 2.85260 2.86231 2.87439 2.88666 2.90436 2.90911 2.91874 2.93737 2.94913 2.95836 2.96425 2.99816 3.01122 3.01773 3.03959 3.04750 3.07929 3.09948 3.12002 3.13085 3.14177 3.14771 3.16432 3.19971 3.21716 3.23432 3.25016 3.31554 3.32381 3.33584 3.36101 3.40353 3.42558 3.49892 3.54085 3.55001 3.56092 3.61400 3.66146 3.68190 3.69579 3.74245 3.74689 3.75427 3.77669 3.78216 3.78503 3.78880 3.79431 3.80941 3.82193 3.83084 3.87247 3.90115 3.92863 3.94296 3.97970 3.98773 4.01125 4.11130 4.11603 4.14258 4.16869 4.19014 4.24040 4.33686 4.46315 4.65472 4.80500 4.83979 4.87694 5.07282 5.19447 5.42324 5.49940 5.71056 5.88274 6.34409 6.44121 6.73334 11.55931 11.57766 11.60741 23.59750 23.77070 23.86373 23.89577 23.93088 23.94463 23.95353 23.97170 23.97373 23.98506 23.99826 24.06928 24.09500 24.18103 35.47105 35.52712 35.67056 49.99541 66.79927 141.32757 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 Si F O N N N 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 H 1.382549 -0.168235 -0.189393 0.184118 -0.190574 -0.135503 -0.696176 0.627583 -0.528187 -0.884756 -0.781247 -0.829913 0.759937 -0.626660 -0.848681 0.199304 0.022776 -0.100311 -0.479509 -0.033086 0.182483 0.155230 0.196347 0.152453 0.174453 0.165812 0.188344 0.161441 0.156447 0.159612 0.159512 0.167111 0.190487 0.287181 0.120613 0.142842 0.135406 0.137136 0.141829 0.141225 -0.00000 -1.4844 -0.9884 2.3409 2.9429 -143.4107 -137.3311 -117.3774 -2.7318 -1.7759 -2.1072 -10.7043 -4.6247 15.3290 -2.7318 -1.7759 -2.1072 -56.4994 -26.4434 -0.4128 -10.0268 6.5229 -19.0983 36.5327 11.8779 11.8527 9.6893 -5480.2619 -2848.0921 -846.2051 50.5299 -26.6057 -20.3809 7.5165 -9.0779 2.3277 -1319.5378 -942.4308 -545.6725 23.8264 -24.2612 -6.5720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 PAULAPLA 2021-07-28T00:00:00.000 0 Electronic spectrum simeconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6917734 RMSD=6.939e-09 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.3010367329 0.1753674388 -0.0378884825 0 1.9050961143 -4.0100190244 0.8670805916 0 -0.6877540061 1.7787499618 0.8343754228 0 1.8431085646 1.8945643471 -0.6996630615 0 2.0292485987 2.5338339732 0.4866842062 0 3.9604034513 1.590466183 -0.2071030349 0 -1.8235558179 0.8636749472 -1.0398362099 0 -0.4618751806 1.0012566909 -0.3389845851 0 0.5085464892 1.7811924251 -1.2715940009 0 -2.9037632296 -1.4947670499 0.7410341894 0 -4.6879021143 -0.0494132047 -1.303296781 0 -3.8398036769 1.4017269211 1.2824177142 0 0.1638343479 -0.3613460324 -0.0051626819 0 0.3770048906 -1.3141284273 -1.0084389969 0 0.5603842913 -0.6695636442 1.2963853326 0 0.9609184411 -2.5456581083 -0.7257740613 0 1.1485562035 -1.8961787314 1.6008244804 0 3.0054417411 1.32935521 -1.0839133275 0 1.3367404141 -2.8128138004 0.5815302714 0 3.3138460747 2.3230649395 0.7350082337 0 -2.1268554299 1.8586431655 -1.3889222954 0 -1.7186371258 0.2415482041 -1.9347960323 0 0.1100733262 2.7843418764 -1.4339798602 0 0.6083852296 1.276938322 -2.2326004872 0 -2.4918491621 -2.1944544491 0.0082505186 0 -3.8140951294 -1.9387988421 1.1568650664 0 -2.1750517624 -1.3987354347 1.5486062942 0 -5.6025095025 -0.4060160599 -0.819238219 0 -4.4143425478 -0.7794321116 -2.071836778 0 -4.9269725359 0.8927542914 -1.8067562007 0 -4.715362429 1.0325599117 1.8260718284 0 -4.1015969892 2.3673980052 0.8392039263 0 -3.0284564239 1.573697319 1.9921808322 0 0.1528137351 2.1876203654 1.103545864 0 0.0792436069 -1.1084364199 -2.0305707607 0 0.3908627152 0.0493036401 2.0863582158 0 1.1237927038 -3.2902219712 -1.4948358694 0 1.4551189516 -2.1440206993 2.6092563256 0 3.104028948 0.751220357 -1.9894657116 0 3.7929807224 2.7145700204 1.6191144683 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.301,.1754,-.0379;1.9051,-4.01,.8671;-.6878,1.7788,.8344;1.8431,1.8946,-.6997;2.0292,2.5338,.4867;3.9604,1.5905,-.2071;-1.8236,.8637,-1.0398;-.4619,1.0013,-.339;.5085,1.7812,-1.2716;-2.9038,-1.4948,.741;-4.6879,-.0494,-1.3033;-3.8398,1.4017,1.2824;.1638,-.3613,-.0052;.377,-1.3141,-1.0084;.5604,-.6696,1.2964;.9609,-2.5457,-.7258;1.1486,-1.8962,1.6008;3.0054,1.3294,-1.0839;1.3367,-2.8128,.5815;3.3138,2.3231,.735;-2.1269,1.8586,-1.3889;-1.7186,.2415,-1.9348;.1101,2.7843,-1.434;.6084,1.2769,-2.2326;-2.4918,-2.1945,.0083;-3.8141,-1.9388,1.1569;-2.1751,-1.3987,1.5486;-5.6025,-.406,-.8192;-4.4143,-.7794,-2.0718;-4.927,.8928,-1.8068;-4.7154,1.0326,1.8261;-4.1016,2.3674,.8392;-3.0285,1.5737,1.9922;.1528,2.1876,1.1035;.0792,-1.1084,-2.0306;.3909,.0493,2.0864;1.1238,-3.2902,-1.4948;1.4551,-2.144,2.6093;3.104,.7512,-1.9895;3.793,2.7146,1.6191; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF12/opt-b #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 simeconazole CONF12 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 28 19 16 14 14 14 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 1 27.9769284 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 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 1.0078250 0 1 0 2 2 2 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 1 12.2500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1088 A 968 A 968 1394 1088 78 78 1766.7933239667 40 40 40 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 -0.0445135029 0.000000 6.740938 0.000000 3.187621 6.343011 0.000000 5.464047 6.109225 2.961748 0.000000 5.852306 6.556076 2.841328 1.360417 0.000000 7.399976 6.061649 4.767127 2.195001 2.258460 0.000000 1.913274 6.425891 2.374885 3.823987 4.468087 5.888621 0.000000 2.972136 5.671863 1.425584 2.498207 3.039115 4.463307 1.537627 0.000000 4.314351 6.329487 2.422034 1.456370 2.443470 3.617297 2.516794 1.555564 0.000000 1.885178 5.428398 3.954153 6.007992 6.374082 7.585144 3.146521 3.655050 5.140665 0.000000 1.890815 7.991531 4.890093 6.840871 7.416017 8.870402 3.017884 4.460169 5.509555 3.074327 0.000000 1.880807 7.903377 3.205980 6.038793 6.029978 7.943395 3.122118 3.768252 5.057185 3.091754 3.083991 0.000000 3.506346 4.135894 2.451538 2.896796 3.479045 4.273674 2.553614 1.536111 2.512597 3.354342 5.032077 4.560198 0.000000 4.085163 3.622218 3.754407 3.541259 4.446585 4.681832 3.096172 2.552038 3.109271 3.722462 5.228741 5.514106 1.399928 0.000000 4.171902 3.626458 2.786672 3.493471 3.615928 4.350671 3.673135 2.551684 3.550128 3.604122 5.889605 4.863342 1.395090 2.400272 0.000000 5.103080 2.360722 4.883922 4.527087 5.330349 5.135509 4.413104 3.841165 4.384540 4.265169 6.202737 6.531586 2.434305 1.391948 2.787344 0.000000 5.174511 2.362002 4.179065 4.488249 4.652090 4.830298 4.839766 3.840766 4.709932 4.161930 6.775597 5.988430 2.429935 2.782504 1.393992 2.422827 0.000000 6.495962 5.790169 4.185867 1.348380 2.206921 1.322470 4.851600 3.561580 2.544379 6.798883 7.818994 7.243076 3.478061 3.728590 3.954719 4.395915 4.589108 0.000000 5.551746 1.355680 5.024437 4.904822 5.392143 5.185983 5.112032 4.316190 5.022436 4.443485 6.890956 6.711945 2.780218 2.386452 2.388989 1.386239 1.383688 4.766113 0.000000 6.997617 6.489220 4.039673 2.098800 1.325247 1.357318 5.627858 4.142066 3.491387 7.296201 8.591351 7.233479 4.204342 4.989371 4.105182 5.601305 4.820802 2.095483 5.505429 0.000000 2.457114 7.469095 2.649613 4.029514 4.609445 6.206717 1.097184 2.147007 2.639149 4.047921 3.194835 3.206091 3.477126 4.059626 4.563328 5.419592 5.810817 5.168525 6.140170 5.859010 0.000000 2.471159 6.249622 3.330769 4.116315 5.016452 6.087364 1.094990 2.168691 2.787595 3.402849 3.049588 4.024404 2.762366 2.769473 4.057659 4.050959 5.029044 4.921813 4.999636 6.065184 1.754884 0.000000 4.515694 7.394615 2.606373 2.081907 2.726708 4.213740 2.753767 2.169224 1.091540 5.667863 5.573851 4.989185 3.455396 4.129140 4.425736 5.443748 5.674131 3.259247 6.074137 3.896337 2.421322 3.171876 0.000000 4.616687 6.264296 3.367214 2.062983 3.315592 3.928990 2.740038 2.192542 1.089850 5.372154 5.538364 5.670742 2.800550 2.875019 4.030498 4.123960 5.005557 2.658592 5.017560 4.149771 2.920910 2.564323 1.777182 0.000000 2.504590 4.833942 4.441125 6.001089 6.559416 7.483553 3.301099 3.801833 5.142581 1.093713 3.338264 4.046357 3.226937 3.168431 3.647014 3.547357 3.984697 6.620443 3.920346 7.392040 4.302663 3.210513 5.799866 5.165601 0.000000 2.482008 6.089588 4.868077 7.081336 7.389063 8.646326 4.079412 4.703070 6.198466 1.094890 3.222687 3.342983 4.434252 4.758579 4.557027 5.168497 4.982652 7.887205 5.256046 8.315587 4.873231 4.324723 6.664806 6.433333 1.770031 0.000000 2.502520 4.891920 3.580306 5.660932 5.853966 7.047102 3.455732 3.501133 5.026646 1.091978 4.033415 3.268768 2.993453 3.613673 2.842168 4.040117 3.361034 6.419513 3.907370 6.681447 4.386560 3.877233 5.622789 5.404098 1.762449 1.769631 0.000000 2.499058 8.496861 5.626941 7.793856 8.282022 9.788256 3.992652 5.351372 6.506421 3.301978 1.094525 3.285122 5.823696 6.051038 6.521241 6.904013 7.324901 8.785123 7.477166 9.453304 4.187289 4.092465 6.571902 6.588258 3.682317 3.074546 4.282481 0.000000 2.507596 7.681747 5.373809 6.941816 7.683985 8.901125 3.236820 4.668579 5.606427 3.271971 1.094722 4.042100 5.040401 4.936975 6.008735 5.815915 6.758802 7.776643 6.652064 8.787990 3.557866 2.885829 5.794626 5.429760 3.166233 3.482663 4.301810 1.766404 0.000000 2.507430 8.824044 5.072626 6.932768 7.506132 9.057105 3.196906 4.701406 5.533587 4.035452 1.094671 3.314210 5.543899 5.799984 6.494722 6.903511 7.503453 7.977238 7.659585 8.741707 2.991351 3.276260 5.393412 5.564991 4.330697 4.247263 4.907387 1.765884 1.768973 0.000000 2.491876 8.377215 4.214486 7.080673 7.038292 8.928268 4.074862 4.772903 6.119249 3.293415 3.311249 1.094736 5.394715 6.282802 5.568779 7.178839 6.558490 8.256326 7.277619 8.205121 4.209391 4.873417 6.081242 6.698868 4.319966 3.176333 3.527232 3.139139 4.309016 3.641670 0.000000 2.493027 8.760855 3.464225 6.158832 6.143227 8.166654 3.313827 4.062271 5.104168 4.044844 3.282536 1.094301 5.133508 6.084841 5.582671 7.226087 6.806046 7.435450 7.515085 7.416308 3.020427 4.229989 4.804100 5.727916 4.908388 4.327459 4.289358 3.563004 4.298198 3.139574 1.769861 0.000000 2.480082 7.535495 2.619437 5.575045 5.363652 7.326752 3.339019 3.514166 4.817226 3.316081 4.030933 1.091614 4.233733 5.379630 4.289071 6.345981 5.444321 6.777166 6.347154 6.508981 3.510831 4.348723 4.801521 5.582424 4.292190 3.694944 3.124166 4.295241 4.896339 4.301159 1.779346 1.763788 0.000000 4.157056 6.444932 0.972719 2.488883 2.005340 4.070888 3.202024 1.966264 2.435779 4.799381 5.850619 4.073158 2.779674 4.095484 2.892542 5.138421 4.232754 3.695820 5.165126 3.185324 3.393746 4.064609 2.607094 3.488088 5.234166 5.724207 4.298719 6.599075 6.304393 5.995896 5.055230 4.266404 3.359621 0.000000 4.128587 4.488797 4.139088 3.728344 4.837895 5.066805 2.914005 2.757731 3.018328 4.090156 4.937219 5.712770 2.160458 1.084308 3.390095 2.132006 3.866652 3.924490 3.362926 5.466835 3.752619 2.250335 3.938349 2.451697 3.456406 5.099739 4.239886 5.851755 4.505803 5.396022 6.515044 6.147883 5.747536 4.548856 0.000000 4.261272 4.500849 2.392041 3.643614 3.378780 4.514063 3.916624 2.741471 3.780097 3.879254 6.106829 4.513746 2.143510 3.381850 1.081464 3.868705 2.143535 4.304088 3.369111 3.942077 4.657273 4.544956 4.466773 4.495309 4.202738 4.743225 2.994981 6.676100 6.408384 6.644330 5.206542 5.206837 3.744915 2.365372 4.287957 0.000000 5.806214 2.589825 5.865271 5.294499 6.218191 5.790141 5.113585 4.718805 5.113473 4.944085 6.656976 7.373250 3.423297 2.167768 3.869909 1.082755 3.395156 5.004993 2.141159 6.424759 6.090053 4.554819 6.158868 4.654986 4.066060 5.765466 4.870589 7.349709 6.108022 7.362496 7.988154 8.047428 7.284104 6.140126 2.477556 4.951219 0.000000 5.916752 2.592220 4.809390 5.235423 5.168874 5.306102 5.754287 4.718025 5.600384 4.786610 7.578401 6.509150 3.417679 3.865071 2.167534 3.395287 1.082747 5.301636 2.138451 5.188692 6.696065 6.034242 6.515034 5.988614 4.727191 5.469568 3.854681 8.036501 7.630551 8.333922 6.984188 7.373132 5.857018 4.767209 4.949087 2.493338 4.274006 0.000000 6.720500 5.680378 4.838131 2.135590 3.234839 2.148145 5.019515 3.937293 2.883177 6.970915 7.862953 7.703583 3.717527 3.558755 4.391534 4.130284 4.870604 1.078881 4.736631 3.152376 5.380445 4.849831 3.661409 2.561978 6.631872 8.062012 6.708871 8.860725 7.673043 8.034326 8.705192 7.907872 7.357809 4.509949 3.550963 4.946342 4.527610 5.678870 0.000000 7.714810 7.024939 4.644196 3.138653 2.103762 2.150979 6.483927 4.987323 4.473801 7.958387 9.386451 7.752182 5.026951 5.899436 4.691076 6.417872 5.315291 3.137738 6.136910 1.079115 6.695174 7.008855 4.784356 5.200398 8.135877 8.929452 7.248563 10.196022 9.653566 9.544275 8.675477 7.940601 6.926238 3.714068 6.459677 4.346995 7.271780 5.481960 4.165483 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1515,-.251,-.0323;1.8573,4.2566,-.2123;-.4426,-1.5968,-1.0379;2.0563,-1.803,.5385;2.3004,-2.2649,-.7176;4.1661,-1.3362,.1528;-1.664,-1.0002,.9094;-.282,-.9772,.2359;.7054,-1.8311,1.0819;-2.8212,1.5265,-.5662;-4.5756,-.266,1.2115;-3.5988,-1.3093,-1.5213;.282,.4459,.1077;.4249,1.2616,1.2364;.6914,.9471,-1.1282;.9526,2.5461,1.1399;1.224,2.2299,-1.2468;3.18,-1.2421,1.029;1.3434,3.0065,-.1078;3.5781,-1.9626,-.898;-1.9248,-2.0465,1.1118;-1.6103,-.5019,1.883;.3541,-2.8645,1.0955;.7585,-1.4587,2.1048;-2.4612,2.138,.2661;-3.7432,1.9803,-.9442;-2.0709,1.5757,-1.3581;-5.496,.1104,.754;-4.3561,.3641,2.0793;-4.7784,-1.2782,1.5757;-4.4795,-.9105,-2.035;-3.8217,-2.3376,-1.2206;-2.7644,-1.3448,-2.2242;.4232,-1.9255,-1.3357;.1152,.9046,2.2123;.5756,.3358,-2.0128;1.0609,3.1854,2.007;1.5401,2.6271,-2.2032;3.2295,-.7891,2.0069;4.0957,-2.2069,-1.8128; 0.3885158 0.2491954 0.1789874 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= 968 RedAO= T EigKep= 1.10D-06 NBF= 968 NBsUse= 965 1.00D-06 EigRej= 9.55D-07 NBFU= 965 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= 1076 1073 1073 1073 1076 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69732598398 -1174.75698411623 -0.059658132251 -1174.75695313201 0.000030984223 -1174.75729123277 -0.000338100759 -1174.75733114901 -0.000039916245 -1174.75733831703 -0.000007168022 -1174.75733907300 -0.000000755967 -1174.75733913055 -0.000000057551 -1174.75733913623 -0.000000005683 -1174.75733913690 -0.000000000667 -1174.75733913703 -0.000000000135 -1174.75733914 11 1.170247815585e+03 -6.288312251993e+03 2.176558286807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828760195 LenY= 2827575363 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. PT16584.400S 2021-07-28T23:10:44.000 -66.07721 -24.69521 -19.12660 -14.41764 -14.35648 -14.31866 -10.26673 -10.25855 -10.25294 -10.23879 -10.23374 -10.19666 -10.19466 -10.19342 -10.19058 -10.18963 -10.16360 -10.14394 -10.14006 -10.13611 -5.24884 -3.60738 -3.60690 -3.60661 -1.23071 -1.09755 -1.03583 -0.92165 -0.88062 -0.86073 -0.80263 -0.77107 -0.75344 -0.72883 -0.70388 -0.67835 -0.67437 -0.64665 -0.64434 -0.63728 -0.61718 -0.59260 -0.56053 -0.55520 -0.53941 -0.50505 -0.50452 -0.48969 -0.47662 -0.46975 -0.46005 -0.45636 -0.44579 -0.44156 -0.43803 -0.42672 -0.42012 -0.41424 -0.41103 -0.40484 -0.40122 -0.39170 -0.38592 -0.38317 -0.37825 -0.37194 -0.36840 -0.35898 -0.33880 -0.31515 -0.30484 -0.29948 -0.29829 -0.29670 -0.29204 -0.27975 -0.27634 -0.25741 -0.03636 -0.02529 -0.02401 -0.01696 -0.00158 0.00551 0.00855 0.01690 0.02129 0.02253 0.02477 0.02847 0.03127 0.04200 0.04370 0.04861 0.05002 0.05463 0.05760 0.06338 0.06540 0.06877 0.07219 0.07486 0.07912 0.08472 0.08909 0.08970 0.09317 0.09617 0.09910 0.10187 0.10330 0.10774 0.10981 0.11303 0.11426 0.12071 0.12345 0.12386 0.13097 0.13370 0.13714 0.13886 0.14521 0.14580 0.14765 0.14991 0.15045 0.15381 0.15700 0.16042 0.16310 0.16507 0.16947 0.17134 0.17388 0.17428 0.18134 0.18245 0.18513 0.18835 0.19042 0.19342 0.19729 0.19835 0.20177 0.20321 0.20686 0.20868 0.20911 0.21356 0.21794 0.22073 0.22413 0.22490 0.22814 0.23062 0.23635 0.23712 0.24081 0.24285 0.24644 0.24877 0.25030 0.25614 0.25758 0.26496 0.26551 0.27000 0.27661 0.27867 0.28225 0.28745 0.28956 0.29170 0.29577 0.30202 0.30408 0.30733 0.30873 0.31513 0.31975 0.32119 0.32348 0.33000 0.33199 0.33698 0.34144 0.34647 0.35114 0.35324 0.35998 0.36472 0.36599 0.36842 0.37301 0.37750 0.37888 0.38769 0.39111 0.39450 0.39678 0.40496 0.40711 0.40899 0.41648 0.41799 0.42469 0.42799 0.43100 0.43627 0.43788 0.44364 0.44814 0.45064 0.46091 0.46649 0.46747 0.47239 0.48241 0.48350 0.48458 0.49023 0.49160 0.49556 0.49955 0.50315 0.50793 0.50994 0.51344 0.51664 0.52393 0.53047 0.53180 0.53275 0.54024 0.54180 0.54343 0.54961 0.55197 0.55562 0.56167 0.56361 0.57010 0.57464 0.57709 0.58060 0.58226 0.58418 0.58484 0.59269 0.59453 0.60061 0.60580 0.60998 0.61560 0.61679 0.62118 0.62556 0.62994 0.63676 0.64188 0.64671 0.65008 0.65214 0.66064 0.66320 0.66646 0.67489 0.67834 0.68464 0.69092 0.69328 0.69507 0.69911 0.70525 0.71032 0.71627 0.71688 0.72090 0.72363 0.73506 0.73742 0.73976 0.74385 0.74935 0.75392 0.76098 0.76721 0.77196 0.77850 0.78176 0.78322 0.78636 0.79194 0.79591 0.80382 0.80476 0.81001 0.81333 0.82301 0.82706 0.82819 0.83731 0.84506 0.85001 0.85358 0.86513 0.86926 0.87230 0.88778 0.88889 0.88963 0.89519 0.90031 0.91061 0.91485 0.92063 0.92359 0.92949 0.93655 0.93871 0.94579 0.95089 0.95352 0.95844 0.96090 0.96376 0.97605 0.98282 0.98323 0.99687 0.99775 0.99955 1.00608 1.01143 1.01758 1.02418 1.02646 1.03286 1.04656 1.05181 1.05629 1.06241 1.06672 1.06946 1.07540 1.07945 1.08286 1.09064 1.09466 1.09854 1.11125 1.11572 1.12182 1.12787 1.13295 1.14183 1.14349 1.15233 1.16089 1.16567 1.16951 1.17169 1.18046 1.18367 1.18820 1.19711 1.19881 1.20169 1.20516 1.20816 1.21280 1.21663 1.22173 1.22493 1.23056 1.23496 1.23703 1.24061 1.24453 1.25053 1.25546 1.25896 1.26415 1.26654 1.27199 1.28156 1.28528 1.28900 1.29506 1.30117 1.30331 1.30454 1.30843 1.31677 1.32429 1.32737 1.33044 1.33528 1.33850 1.34519 1.34678 1.35344 1.35881 1.36131 1.36961 1.37494 1.37706 1.38801 1.39234 1.39642 1.40046 1.40714 1.41029 1.42087 1.42238 1.43297 1.43913 1.44284 1.44483 1.45327 1.46074 1.46369 1.46740 1.47355 1.48232 1.48584 1.49094 1.49926 1.50622 1.51171 1.51470 1.51607 1.53288 1.53574 1.54227 1.55146 1.55395 1.55763 1.56572 1.57406 1.57543 1.58212 1.58646 1.58823 1.59603 1.60214 1.60803 1.61336 1.62330 1.63356 1.63893 1.64101 1.65348 1.67061 1.67401 1.68453 1.69016 1.69340 1.69660 1.71584 1.71903 1.72480 1.73151 1.74321 1.75363 1.76668 1.77147 1.78056 1.78359 1.78992 1.80166 1.81322 1.82749 1.83296 1.84358 1.85336 1.87019 1.88230 1.89135 1.89676 1.89718 1.91005 1.92279 1.93313 1.93694 1.94255 1.95750 1.96314 1.98718 1.99443 2.00637 2.01754 2.02958 2.03208 2.03582 2.03795 2.04507 2.05426 2.05968 2.06470 2.08428 2.09075 2.09404 2.11070 2.12738 2.12783 2.13495 2.14012 2.14726 2.15364 2.16523 2.17931 2.19131 2.20366 2.21371 2.21873 2.22101 2.23317 2.23785 2.24847 2.25708 2.26925 2.27589 2.29306 2.30103 2.31540 2.32402 2.34957 2.36493 2.37041 2.38858 2.39685 2.40276 2.40769 2.41420 2.42566 2.44802 2.46435 2.49037 2.50137 2.51450 2.52607 2.55717 2.56373 2.58444 2.58985 2.60565 2.62340 2.62783 2.64536 2.67094 2.68906 2.72533 2.73310 2.73997 2.76911 2.77026 2.78159 2.79080 2.79512 2.81299 2.81985 2.82835 2.83614 2.84489 2.85220 2.85616 2.86108 2.87493 2.88008 2.88621 2.89066 2.90339 2.90517 2.92092 2.92581 2.93133 2.93665 2.95175 2.95761 2.96305 2.97578 2.98183 2.99520 3.00324 3.01237 3.01501 3.02730 3.02875 3.03670 3.04135 3.05356 3.07175 3.07481 3.09103 3.10185 3.11246 3.11731 3.11989 3.12581 3.13199 3.14206 3.14467 3.14891 3.15645 3.16337 3.16707 3.17981 3.18089 3.18578 3.18755 3.20039 3.20476 3.20647 3.21791 3.22296 3.23246 3.24646 3.24989 3.25770 3.27339 3.27918 3.28551 3.29302 3.29810 3.30159 3.31015 3.31478 3.32870 3.33252 3.35425 3.35902 3.36962 3.38050 3.38185 3.38802 3.39629 3.40036 3.41326 3.41562 3.42032 3.42763 3.43146 3.44008 3.44974 3.46097 3.47099 3.48176 3.49961 3.50316 3.51530 3.52260 3.52958 3.53203 3.54290 3.55403 3.55909 3.57593 3.58793 3.60209 3.62303 3.63456 3.64242 3.64644 3.65506 3.66541 3.68627 3.69780 3.71065 3.71602 3.73104 3.73800 3.74488 3.75519 3.76226 3.77239 3.77645 3.79820 3.80550 3.82002 3.83310 3.84151 3.85023 3.86090 3.86746 3.89300 3.89998 3.91830 3.92585 3.93381 3.94081 3.94449 3.95571 3.97015 3.99117 3.99751 4.01578 4.03109 4.03917 4.04932 4.05048 4.06176 4.07714 4.08376 4.10390 4.13400 4.15367 4.16527 4.17968 4.18470 4.19747 4.20953 4.22743 4.23868 4.24354 4.26345 4.27392 4.29005 4.29638 4.30534 4.31207 4.31964 4.33761 4.34191 4.34914 4.35182 4.35920 4.37128 4.37484 4.38232 4.39085 4.40002 4.40259 4.40816 4.41525 4.41905 4.43436 4.43465 4.44584 4.44957 4.46447 4.46687 4.47548 4.48218 4.48493 4.49138 4.49756 4.50234 4.51254 4.51643 4.52236 4.52960 4.54905 4.55882 4.57031 4.58326 4.60030 4.60787 4.62231 4.62660 4.64063 4.65865 4.67059 4.67299 4.68093 4.69256 4.71219 4.71874 4.73134 4.73516 4.74470 4.75166 4.77926 4.78965 4.82966 4.84208 4.85658 4.86344 4.88071 4.90230 4.93384 4.94828 4.95460 4.96902 5.01761 5.02178 5.03332 5.04814 5.07509 5.10773 5.12107 5.13520 5.15745 5.19698 5.22088 5.23087 5.25985 5.29117 5.32013 5.36748 5.37678 5.41586 5.46035 5.50974 5.53730 5.56463 5.60366 5.63783 5.69443 5.70392 5.72806 5.73060 5.73492 5.74471 5.75729 5.77208 5.79314 5.80494 5.83870 5.84756 5.85768 5.89172 5.91368 5.97114 6.01629 6.03711 6.08572 6.14892 6.17151 6.23099 6.33156 6.39693 6.45883 6.48174 6.54055 6.63004 6.66097 6.67540 6.75207 6.75679 6.84487 6.87645 6.93149 7.10387 7.14005 7.15786 7.18050 7.18993 7.20817 7.21537 7.22382 7.23875 7.25501 7.26045 7.26386 7.28104 7.28769 7.28996 7.30702 7.31754 7.33684 7.34476 7.36265 7.37270 7.40176 7.41531 7.42049 7.45415 7.45931 7.47058 7.47658 7.49919 7.52148 7.53153 7.53563 7.56910 7.59208 7.60591 7.62327 7.62757 7.63734 7.69380 7.72094 7.73994 7.76328 7.80143 7.84527 7.85385 7.87317 7.90671 7.91462 7.91709 7.92556 7.94512 7.94782 7.95915 7.97243 7.98573 8.01052 8.02479 8.06200 8.08812 8.13246 8.14051 8.24834 8.27879 8.28806 8.33245 8.37663 8.42678 8.48021 8.64737 8.72859 8.81200 8.95357 9.38070 10.17438 10.44655 10.49515 10.53600 10.54481 10.57755 10.66541 10.70234 10.77736 10.90767 10.98525 11.08448 11.27271 11.47365 11.97722 11.99429 12.01598 12.28840 14.50240 14.57388 14.59835 14.89744 15.14567 19.33301 19.35541 19.39026 19.48411 19.74756 24.10610 24.18512 24.19842 24.23751 24.33194 24.45411 24.46235 24.97691 24.98348 24.98994 25.14876 25.38920 25.41764 25.80834 36.16971 36.20100 36.33142 50.33168 67.03188 141.93773 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 Si F O N N N 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 H 1.014691 -0.534617 -0.763281 -0.146014 -0.687551 -0.863630 -0.375774 0.734443 -0.011699 -0.822219 -0.756163 -0.788003 1.511071 -0.501483 -0.372511 -0.308474 -0.546344 0.409183 -0.049683 0.496628 0.141831 0.153753 0.152981 0.157980 0.166194 0.159152 0.195353 0.146364 0.156065 0.158603 0.153234 0.159341 0.182298 0.296089 0.136417 0.154236 0.150053 0.151349 0.206064 0.184075 -0.00000 -1.4736 -0.9222 2.2593 2.8507 -142.5476 -136.3175 -117.3592 -2.4765 -1.6693 -2.0428 -10.4728 -4.2427 14.7155 -2.4765 -1.6693 -2.0428 -54.3933 -23.3297 -0.6231 -8.7112 6.7676 -18.5298 35.5623 11.2505 11.0453 9.2412 -5455.8101 -2821.9320 -847.5328 52.5258 -27.7092 -14.5689 6.3509 -8.4383 2.1376 -1312.3706 -939.8779 -545.7249 24.1766 -23.4931 -6.1845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-144 PAULAPLA 2021-07-28T00:00:00.000 0 Single Point simeconazole CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7573391 RMSD=9.586e-09 Dipole=-0.5702262,0.2097129,-0.9427492 Quadrupole=-8.0073782,-3.1153611,11.1227393,1.7472289,0.5333324,0.5168409 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.3010367329 0.1753674388 -0.0378884825 0 1.9050961143 -4.0100190244 0.8670805916 0 -0.6877540061 1.7787499618 0.8343754228 0 1.8431085646 1.8945643471 -0.6996630615 0 2.0292485987 2.5338339732 0.4866842062 0 3.9604034513 1.590466183 -0.2071030349 0 -1.8235558179 0.8636749472 -1.0398362099 0 -0.4618751806 1.0012566909 -0.3389845851 0 0.5085464892 1.7811924251 -1.2715940009 0 -2.9037632296 -1.4947670499 0.7410341894 0 -4.6879021143 -0.0494132047 -1.303296781 0 -3.8398036769 1.4017269211 1.2824177142 0 0.1638343479 -0.3613460324 -0.0051626819 0 0.3770048906 -1.3141284273 -1.0084389969 0 0.5603842913 -0.6695636442 1.2963853326 0 0.9609184411 -2.5456581083 -0.7257740613 0 1.1485562035 -1.8961787314 1.6008244804 0 3.0054417411 1.32935521 -1.0839133275 0 1.3367404141 -2.8128138004 0.5815302714 0 3.3138460747 2.3230649395 0.7350082337 0 -2.1268554299 1.8586431655 -1.3889222954 0 -1.7186371258 0.2415482041 -1.9347960323 0 0.1100733262 2.7843418764 -1.4339798602 0 0.6083852296 1.276938322 -2.2326004872 0 -2.4918491621 -2.1944544491 0.0082505186 0 -3.8140951294 -1.9387988421 1.1568650664 0 -2.1750517624 -1.3987354347 1.5486062942 0 -5.6025095025 -0.4060160599 -0.819238219 0 -4.4143425478 -0.7794321116 -2.071836778 0 -4.9269725359 0.8927542914 -1.8067562007 0 -4.715362429 1.0325599117 1.8260718284 0 -4.1015969892 2.3673980052 0.8392039263 0 -3.0284564239 1.573697319 1.9921808322 0 0.1528137351 2.1876203654 1.103545864 0 0.0792436069 -1.1084364199 -2.0305707607 0 0.3908627152 0.0493036401 2.0863582158 0 1.1237927038 -3.2902219712 -1.4948358694 0 1.4551189516 -2.1440206993 2.6092563256 0 3.104028948 0.751220357 -1.9894657116 0 3.7929807224 2.7145700204 1.6191144683