Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization simeconazole CONF48 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:-3.2371,-.056,.0095;2.2738,-4,.2254;-.7512,1.486,.9605;1.731,1.9912,-.5562;1.8857,2.469,.6834;3.864,1.858,-.1602;-1.8202,.7337,-.9959;-.4783,.9004,-.2844;.4116,1.8481,-1.1208;-4.5295,-.548,-1.2793;-4.0107,1.1922,1.1858;-2.6963,-1.5943,.948;.2511,-.4329,-.1366;.4969,-1.2377,-1.247;.7189,-.8672,1.0974;1.1756,-2.4403,-1.1379;1.402,-2.0673,1.229;2.9212,1.62,-1.0384;1.62,-2.8395,.1076;3.1811,2.3719,.8772;-2.1781,1.7188,-1.3196;-1.6924,.151,-1.9118;-.0594,2.8316,-1.1807;.5276,1.4699,-2.1359;-5.4191,-.97,-.8087;-4.1448,-1.2981,-1.9727;-4.8567,.3074,-1.8736;-4.8961,.7752,1.6691;-4.3245,2.0962,.661;-3.3117,1.492,1.9648;-3.5671,-2.1087,1.36;-2.035,-1.3507,1.7787;-2.1678,-2.3034,.3094;.0482,1.9274,1.289;.1496,-.9382,-2.229;.5356,-.2764,1.9833;1.3553,-3.0606,-2.0057;1.7579,-2.3993,2.195;3.0511,1.1886,-2.0188;3.6443,2.6866,1.799; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589925/Gau-4185.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589925/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF48/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 CONF48 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 1.9084 1.8903 1.8815 1.8813 1.3372 1.4025 0.9704 1.3374 1.4423 1.3367 1.3134 1.3103 1.3442 1.5279 1.097 1.0931 1.5459 1.527 1.0921 1.0895 1.0913 1.0915 1.0917 1.0916 1.0913 1.0888 1.0921 1.0894 1.0908 1.3933 1.3892 1.3852 1.0838 1.3872 1.0805 1.3814 1.0817 1.3789 1.0817 1.0789 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 40 104.8386 111.1055 112.8146 108.5274 108.8957 110.412 109.2738 120.2717 109.3043 130.2203 102.9726 102.7761 116.8625 106.5503 107.9228 109.0246 110.2225 105.6346 106.7404 109.652 111.8099 108.6936 111.6728 108.223 112.0626 109.0642 107.5622 109.4832 110.646 107.9115 111.3485 111.7774 111.8476 107.1809 107.0613 107.3528 110.91 111.5414 111.4735 107.2214 108.005 107.4924 110.1275 111.8406 112.2533 107.5609 107.5157 107.3214 120.7612 121.3181 117.9019 121.6767 120.3961 117.9251 121.3689 120.0148 118.6046 118.6535 121.069 120.2773 119.0229 120.8161 120.1607 110.3929 123.0999 126.5072 119.1749 119.4508 121.3743 114.5457 121.882 123.5719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -164.403 73.4756 -39.5787 78.5568 -43.5646 -156.6189 -46.0501 -168.1715 78.7742 -177.111 63.0425 -57.369 -58.3174 -178.1639 61.4246 61.9142 -57.9323 -178.3438 173.0564 53.6135 -66.5545 58.2933 -61.1496 178.6823 -60.9911 179.566 59.3979 -169.9654 70.4914 -50.21 -54.0115 -173.5547 65.7439 65.0494 -54.4938 -175.1951 -157.5693 -40.0011 80.0361 176.0064 0.6806 -59.5841 61.8038 178.591 114.6351 -123.977 -7.1898 -0.982 179.0619 -175.6935 4.3504 -0.1818 179.6243 0.8065 -179.2393 -0.385 179.8126 -48.1966 -166.3945 74.2841 72.6279 -45.5701 -164.8914 -171.8526 69.9494 -49.3719 67.2679 -53.8787 -172.6898 -176.391 62.4623 -56.3487 -54.9342 -176.0809 65.1081 173.6423 -7.9664 54.1129 -127.4958 -65.4866 112.9047 178.9497 -1.5926 0.5048 179.9624 -178.8683 2.3967 -0.4324 -179.1675 -0.257 179.5903 -179.7276 0.1197 0.1171 -179.684 178.8696 -0.9316 179.8591 -0.0772 0.0106 -179.9257 -179.7903 0.1459 0.0122 179.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1774.8491527527 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= 1.10D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.73D-07 NBFU= 567 Berny optimization. local minimum Step number 30 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00095 0.00307 0.00339 0.00521 0.00565 0.00855 0.00945 0.01493 0.01569 0.02074 0.02232 0.02246 0.02256 0.02278 0.02306 0.02312 0.02337 0.02361 0.02587 0.02630 0.03210 0.03563 0.04597 0.04852 0.05000 0.05202 0.05443 0.05699 0.05718 0.05797 0.05864 0.05882 0.05965 0.05991 0.06019 0.06987 0.08228 0.08622 0.09542 0.09638 0.12220 0.13131 0.13220 0.14378 0.14988 0.15351 0.15473 0.15933 0.15988 0.15990 0.15996 0.16001 0.16003 0.16011 0.16019 0.16036 0.16055 0.16192 0.16439 0.17925 0.18752 0.19289 0.19640 0.20106 0.20660 0.20701 0.22040 0.22909 0.23890 0.24649 0.25016 0.25825 0.27055 0.27726 0.28854 0.31430 0.32406 0.33727 0.34030 0.34534 0.34589 0.34623 0.34624 0.34657 0.34663 0.34694 0.34723 0.34883 0.35066 0.35108 0.35403 0.35703 0.35787 0.35792 0.36076 0.36229 0.36341 0.37803 0.42486 0.43503 0.44535 0.45581 0.47505 0.48425 0.48944 0.49991 0.52607 0.52997 0.54892 0.57616 0.60225 0.68195 2.75636 -1.86985908e-10 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 3.61549 3.57312 3.55419 3.56249 2.56187 2.69395 1.83817 2.57083 2.75212 2.54806 2.50435 2.49913 2.56497 2.90571 2.07338 2.06928 2.93960 2.90280 2.06272 2.05953 2.06837 2.06872 2.06863 2.06876 2.06792 2.06285 2.06905 2.06355 2.06684 2.64549 2.63635 2.63040 2.04905 2.63429 2.04368 2.61963 2.04611 2.61480 2.04610 2.03879 2.03923 1.83245 1.93328 1.95217 1.91462 1.90255 1.92623 1.89658 2.09949 1.90450 2.27234 1.79393 1.79545 2.06872 1.85405 1.87274 1.88453 1.91611 1.85628 1.85839 1.89530 1.94922 1.90079 1.96096 1.89760 1.95548 1.89802 1.87378 1.89887 1.93249 1.90435 1.93426 1.94552 1.94513 1.87759 1.87685 1.88144 1.93664 1.93861 1.92453 1.88329 1.90150 1.87761 1.91880 1.94816 1.94896 1.88557 1.88398 1.87589 2.10599 2.11123 2.06571 2.11824 2.09976 2.06515 2.11540 2.08296 2.08464 2.06661 2.12616 2.09041 2.07080 2.12265 2.08973 1.92919 2.14434 2.20965 2.07430 2.07930 2.12958 2.00153 2.12493 2.15672 -3.01591 1.14485 -0.83515 1.20176 -0.92066 -2.90065 -0.95508 -3.07750 1.22569 -3.10271 1.08977 -1.01320 -1.02464 -3.11534 1.06487 1.08634 -1.00437 -3.10734 3.09391 0.99901 -1.08082 1.07902 -1.01588 -3.09571 -1.01759 -3.11249 1.09087 -2.97221 1.21883 -0.88153 -0.95370 -3.04584 1.13698 1.15016 -0.94198 -3.04234 -2.74567 -0.70134 1.39100 3.04149 0.01312 -1.06020 1.03943 3.09766 1.94119 -2.24237 -0.18414 -0.01893 3.12345 -3.03246 0.10992 -0.00352 3.13312 0.01559 -3.12682 -0.00739 3.13925 -0.94802 -2.98869 1.19112 1.15889 -0.88178 -2.98515 -3.10749 1.13502 -0.96835 1.17321 -0.92593 -3.01866 -3.09296 1.09109 -1.00164 -0.95102 -3.05016 1.14030 3.06212 -0.10400 0.97515 -2.19097 -1.13007 1.98700 3.12508 -0.02614 0.00738 3.13935 -3.12347 0.03870 -0.00585 -3.12686 -0.00433 3.13506 -3.13648 0.00291 0.00135 -3.13715 3.12235 -0.01616 3.14050 -0.00040 0.00106 -3.13984 -3.13903 0.00187 -0.00047 3.14043 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00004 0.00017 0.00026 0.00017 0.00025 0.00019 0.00027 0.00007 0.00005 -0.00001 -0.00003 -0.00008 -0.00008 0.00000 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.61549 3.57311 3.55418 3.56250 2.56186 2.69393 1.83817 2.57083 2.75213 2.54807 2.50436 2.49912 2.56497 2.90573 2.07338 2.06929 2.93960 2.90280 2.06272 2.05952 2.06837 2.06872 2.06863 2.06876 2.06792 2.06285 2.06905 2.06355 2.06684 2.64549 2.63635 2.63039 2.04905 2.63429 2.04368 2.61963 2.04611 2.61480 2.04610 2.03879 2.03923 1.83240 1.93337 1.95213 1.91463 1.90253 1.92624 1.89657 2.09951 1.90450 2.27232 1.79393 1.79546 2.06881 1.85407 1.87267 1.88450 1.91608 1.85630 1.85841 1.89530 1.94922 1.90078 1.96094 1.89762 1.95548 1.89803 1.87376 1.89886 1.93250 1.90437 1.93427 1.94552 1.94511 1.87759 1.87685 1.88144 1.93662 1.93860 1.92456 1.88330 1.90150 1.87758 1.91880 1.94819 1.94894 1.88557 1.88397 1.87590 2.10599 2.11123 2.06572 2.11824 2.09976 2.06515 2.11539 2.08296 2.08465 2.06661 2.12617 2.09040 2.07080 2.12266 2.08973 1.92919 2.14433 2.20966 2.07430 2.07930 2.12958 2.00152 2.12492 2.15673 -3.01685 1.14387 -0.83612 1.20080 -0.92167 -2.90165 -0.95609 -3.07855 1.22465 -3.10293 1.08954 -1.01342 -1.02478 -3.11550 1.06473 1.08620 -1.00451 -3.10748 3.09397 0.99907 -1.08074 1.07909 -1.01581 -3.09562 -1.01752 -3.11242 1.09096 -2.97248 1.21853 -0.88184 -0.95406 -3.04623 1.13659 1.14981 -0.94236 -3.04273 -2.74572 -0.70141 1.39097 3.04152 0.01311 -1.06013 1.03949 3.09773 1.94130 -2.24226 -0.18402 -0.01893 3.12346 -3.03250 0.10989 -0.00352 3.13313 0.01559 -3.12683 -0.00739 3.13925 -0.94848 -2.98915 1.19065 1.15850 -0.88217 -2.98554 -3.10790 1.13462 -0.96876 1.17320 -0.92594 -3.01868 -3.09297 1.09108 -1.00166 -0.95104 -3.05018 1.14026 3.06229 -0.10374 0.97531 -2.19071 -1.12989 1.98727 3.12516 -0.02608 0.00737 3.13932 -3.12355 0.03862 -0.00584 -3.12686 -0.00433 3.13506 -3.13646 0.00293 0.00135 -3.13715 3.12234 -0.01616 3.14050 -0.00040 0.00106 -3.13983 -3.13903 0.00186 -0.00047 3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.004981 0.001124 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.721116e-09 Optimization completed on the basis of negligible forces. -- 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 1.9132 1.8908 1.8808 1.8852 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 1.0945 1.0947 1.0947 1.0947 1.0943 1.0916 1.0949 1.092 1.0937 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 40 104.9914 110.7689 111.8512 109.6998 109.0079 110.3649 108.6658 120.2918 109.1197 130.1956 102.7847 102.872 118.5289 106.2292 107.3001 107.9755 109.7849 106.3573 106.4781 108.5926 111.6822 108.9074 112.3547 108.7243 112.041 108.7487 107.3596 108.7972 110.7237 109.1114 110.8247 111.4699 111.4475 107.578 107.5355 107.7985 110.9614 111.0739 110.2673 107.9044 108.9479 107.5793 109.9391 111.6212 111.6674 108.035 107.9442 107.4808 120.6641 120.9648 118.3567 121.3664 120.3071 118.3242 121.2035 119.3451 119.441 118.4081 121.8201 119.7717 118.648 121.6191 119.7326 110.5345 122.8617 126.6038 118.8487 119.1353 122.0161 114.6789 121.7493 123.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.107 -0.0268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0442918293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.527337 5.680530 0.000000 7.715546 7.025988 4.644149 3.138652 2.103761 2.150979 6.483928 4.987331 4.473781 9.386488 7.750492 7.963211 5.027157 5.899198 4.692333 6.417972 5.316813 3.137740 6.137784 1.079116 6.695047 7.008615 4.784337 5.200403 10.196225 9.654871 9.542618 8.674430 7.936640 6.924816 8.933813 7.253949 8.143113 3.713995 6.458957 4.348865 7.271616 5.484101 4.165476 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:-3.1509,-.2528,-.032;1.852,4.2583,-.2119;-.4405,-1.5979,-1.0387;2.0581,-1.8018,.5383;2.303,-2.2634,-.7177;4.1676,-1.333,.1532;-1.6631,-1.0027,.9084;-.2809,-.9782,.2352;.7071,-1.8313,1.0814;-4.5766,-.2762,1.2098;-3.5944,-1.3052,-1.5264;-2.8235,1.5279,-.5575;.2816,.4455,.1073;.4239,1.261,1.2363;.6897,.9477,-1.1286;.95,2.5461,1.1401;1.2207,2.2312,-1.2469;3.1813,-1.2399,1.0292;1.3397,3.0075,-.1077;3.5804,-1.9598,-.8978;-1.9234,-2.0495,1.1093;-1.6097,-.5058,1.8827;.3568,-2.865,1.0948;.7596,-1.459,2.1043;-5.4969,.1009,.7528;-4.3594,.3501,2.081;-4.7782,-1.2905,1.5687;-4.4753,-.9057,-2.0392;-3.8157,-2.3352,-1.2305;-2.7591,-1.336,-2.2285;-3.7457,1.9812,-.9354;-2.0715,1.5825,-1.3474;-2.4668,2.1365,.2783;.4257,-1.9256,-1.3362;.1151,.9032,2.2122;.5743,.3365,-2.0133;1.0578,3.1852,2.0074;1.5358,2.6292,-2.2033;3.23,-.7869,2.0072;4.0985,-2.2035,-1.8125; 0.3884846 0.2492240 0.1789975 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= 585 583 583 585 585 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= 8.96D-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= 586 585 585 586 586 MxSgAt= 40 MxSgA2= 40. 1 -5.33292902e-01 -3.62389086e-01 8.77142073e-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 -0.003636738 -0.000131539 -0.001033839 0.006750627 -0.011918741 0.001236669 -0.004018181 0.006614023 0.011705907 -0.007214788 -0.001191680 -0.009624595 -0.010642759 0.007791296 0.014231167 0.015449936 -0.002202861 0.000341982 -0.004227895 -0.000206990 -0.002257906 0.000939840 -0.003953594 -0.009665382 -0.004292356 0.002858739 -0.006810031 -0.000152106 -0.000329685 -0.000041171 0.000397645 0.000034230 0.000579378 0.000611201 -0.000517102 0.000532072 0.000351084 -0.001119242 0.000717143 -0.001604418 0.001362905 -0.005357675 -0.000635479 0.002742559 0.004258316 0.000646236 -0.002774027 -0.004744228 0.001740839 -0.001196915 0.005289296 0.002374377 -0.006628480 -0.015765176 -0.003877801 0.006920672 -0.000743604 0.009457569 0.004360521 0.014341157 -0.000294349 0.000735645 0.001289744 -0.000200534 -0.000703734 0.000018480 -0.000561252 0.000236229 0.001608933 0.000235833 -0.001013007 -0.000069178 -0.001502713 -0.000783107 0.001691147 0.001477577 -0.001565823 -0.001110323 -0.000060305 0.002250570 -0.000788029 -0.001832140 -0.001670317 0.000558355 -0.000205236 0.001520262 -0.001809176 0.002566386 0.000205230 0.000808310 -0.002204957 -0.000287335 0.000367174 0.001245592 0.001215029 0.001026913 0.000980841 -0.000663068 -0.001669001 0.001665184 0.000664654 0.000597257 -0.000077502 0.000376776 -0.000281943 -0.000739713 0.001411979 -0.000071025 0.000721738 -0.001306848 -0.000051228 0.000717587 -0.001276545 0.000318775 -0.000469800 -0.000039202 -0.000190147 0.000120929 0.000178525 0.000565485 0.015765176 0.004322748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.69170017958 -1174.69177254029 -0.000072360714 -1174.69177289955 -0.000000359260 -1174.69177319138 -0.000000291829 -1174.69177323494 -0.000000043554 -1174.69177324434 -0.000000009406 -1174.69177324502 -0.000000000675 -1174.69177324514 -0.000000000122 -1174.69177324511 0.000000000033 -1174.69177324516 -0.000000000057 -1174.69177324515 0.000000000018 -1174.69177325 11 1.170525823669e+03 -6.288165871861e+03 2.176194367628e+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) PT187027.200S 2021-07-28T18:23:47.000 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 1.351299 -0.164414 -0.182501 0.173643 -0.183299 -0.137596 -0.586848 0.491991 -0.616750 -0.788195 -0.829275 -0.866103 1.016219 -0.500580 -1.083284 0.237204 0.031807 -0.090135 -0.504154 -0.031032 0.173998 0.157582 0.193446 0.149836 0.159745 0.155675 0.159317 0.158065 0.164129 0.186640 0.165191 0.185835 0.176709 0.279641 0.119647 0.134933 0.132942 0.134079 0.137726 0.136866 -0.00000 -66.08025 -24.69507 -19.12714 -14.41974 -14.35843 -14.32029 -10.26948 -10.26116 -10.25588 -10.24189 -10.23620 -10.19913 -10.19722 -10.19602 -10.19313 -10.19206 -10.16574 -10.14568 -10.14162 -10.13727 -5.25311 -3.61158 -3.61109 -3.61078 -1.23354 -1.10233 -1.03904 -0.92537 -0.88352 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70536 -0.67901 -0.67464 -0.64968 -0.64667 -0.63966 -0.61951 -0.59502 -0.56263 -0.55769 -0.54158 -0.50731 -0.50658 -0.49191 -0.47683 -0.47194 -0.46228 -0.45834 -0.44813 -0.44359 -0.44003 -0.42848 -0.42153 -0.41484 -0.41209 -0.40521 -0.40174 -0.39231 -0.38635 -0.38383 -0.37868 -0.37265 -0.36946 -0.36105 -0.33980 -0.31634 -0.30565 -0.30029 -0.29887 -0.29764 -0.29306 -0.28114 -0.27744 -0.25869 -0.03693 -0.02616 -0.02492 -0.01697 -0.00112 0.00631 0.00930 0.01740 0.02223 0.02316 0.02558 0.02946 0.03259 0.04304 0.04494 0.04944 0.05149 0.05547 0.05900 0.06488 0.06712 0.06997 0.07382 0.07724 0.08069 0.08571 0.09024 0.09189 0.09472 0.09744 0.10124 0.10475 0.10558 0.10781 0.11193 0.11509 0.11662 0.12273 0.12541 0.12699 0.13350 0.13611 0.13970 0.14145 0.14774 0.14921 0.15050 0.15247 0.15381 0.15738 0.15925 0.16358 0.16789 0.16998 0.17232 0.17531 0.17818 0.17846 0.18364 0.18760 0.18939 0.19255 0.19664 0.19945 0.20055 0.20388 0.20693 0.20983 0.21143 0.21341 0.21591 0.22049 0.22332 0.22706 0.23106 0.23317 0.23453 0.23805 0.24085 0.24248 0.24683 0.24985 0.25279 0.25671 0.25836 0.26151 0.26512 0.26915 0.27318 0.27576 0.28269 0.28962 0.29047 0.29644 0.30077 0.30745 0.30938 0.31133 0.32077 0.32416 0.32608 0.32917 0.33148 0.34083 0.34205 0.34546 0.34914 0.35644 0.36008 0.36095 0.37301 0.38143 0.38319 0.38397 0.39432 0.39780 0.40458 0.40510 0.41150 0.42201 0.42765 0.43311 0.44456 0.44928 0.45662 0.46162 0.47226 0.49259 0.49727 0.51765 0.52147 0.52981 0.53767 0.54357 0.55093 0.55821 0.55990 0.56860 0.57021 0.57505 0.58461 0.58939 0.59362 0.59933 0.60518 0.61137 0.61507 0.62368 0.62419 0.63209 0.63795 0.64400 0.64848 0.65038 0.65408 0.65778 0.66055 0.66728 0.67112 0.67535 0.68141 0.68960 0.69415 0.70223 0.70800 0.71802 0.72031 0.72426 0.72660 0.73294 0.73645 0.74195 0.74950 0.75081 0.76103 0.76467 0.77096 0.77589 0.77951 0.78783 0.79024 0.80288 0.81178 0.82486 0.83221 0.83903 0.84422 0.84546 0.85403 0.86035 0.86594 0.86944 0.87854 0.88609 0.89079 0.89867 0.90680 0.90784 0.91574 0.93387 0.93998 0.94562 0.96340 0.96880 0.97423 0.99153 0.99954 1.00966 1.01290 1.03140 1.03402 1.04238 1.04945 1.06299 1.07671 1.08396 1.08956 1.10533 1.11105 1.12024 1.12622 1.14382 1.16027 1.16575 1.17755 1.19160 1.19420 1.20099 1.20401 1.23857 1.25348 1.25633 1.27168 1.27860 1.28504 1.29880 1.30630 1.32969 1.34412 1.35732 1.38046 1.40857 1.41471 1.43435 1.45077 1.45393 1.46035 1.46420 1.47738 1.48131 1.49281 1.50204 1.51429 1.51523 1.52319 1.52705 1.53140 1.54774 1.55154 1.56074 1.56360 1.56986 1.58517 1.59070 1.59536 1.60546 1.61130 1.61760 1.62299 1.62921 1.63249 1.64237 1.64562 1.65365 1.66642 1.67134 1.67918 1.68445 1.70362 1.71323 1.71776 1.72452 1.72683 1.73700 1.74340 1.75690 1.75872 1.76484 1.77184 1.77755 1.78215 1.79265 1.79949 1.81224 1.82744 1.83176 1.83533 1.84228 1.84729 1.85553 1.85957 1.88375 1.90280 1.90820 1.92211 1.93355 1.94913 1.94965 1.95984 1.96333 1.97997 1.99749 2.00690 2.00992 2.03691 2.04656 2.07252 2.07509 2.08184 2.09042 2.09750 2.10235 2.11089 2.14927 2.16442 2.17029 2.17707 2.20139 2.21133 2.21282 2.22284 2.22587 2.25692 2.26650 2.28151 2.29504 2.30502 2.32480 2.32618 2.33844 2.35007 2.36145 2.37936 2.41018 2.43232 2.43428 2.44139 2.45530 2.46136 2.46847 2.47987 2.49838 2.51106 2.52160 2.53228 2.53523 2.54428 2.56013 2.56218 2.57233 2.57823 2.58782 2.59439 2.61278 2.61466 2.62147 2.62757 2.64615 2.66688 2.67771 2.69031 2.69429 2.69992 2.71455 2.71766 2.73074 2.73497 2.75073 2.76892 2.77216 2.78743 2.79626 2.80974 2.82327 2.84008 2.85066 2.85246 2.86242 2.87433 2.88678 2.90435 2.90905 2.91873 2.93745 2.94920 2.95837 2.96429 2.99792 3.01128 3.01789 3.03960 3.04773 3.07936 3.09956 3.12018 3.13092 3.14157 3.14780 3.16430 3.19958 3.21723 3.23423 3.25017 3.31550 3.32383 3.33593 3.36095 3.40371 3.42562 3.49893 3.54082 3.55002 3.56094 3.61402 3.66144 3.68191 3.69576 3.74242 3.74686 3.75424 3.77653 3.78222 3.78502 3.78879 3.79443 3.80939 3.82198 3.83074 3.87242 3.90111 3.92850 3.94289 3.97969 3.98773 4.01121 4.11130 4.11601 4.14257 4.16872 4.19013 4.24038 4.33678 4.46314 4.65470 4.80499 4.83979 4.87693 5.07282 5.19448 5.42322 5.49932 5.71056 5.88267 6.34412 6.44121 6.73334 11.55928 11.57795 11.60739 23.59758 23.77072 23.86371 23.89576 23.93086 23.94462 23.95350 23.97167 23.97377 23.98488 23.99839 24.06925 24.09497 24.18099 35.47104 35.52710 35.67054 49.99537 66.79928 141.32748 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 1.382878 -0.168167 -0.189483 0.183929 -0.190421 -0.135451 -0.699219 0.629660 -0.527126 -0.781122 -0.829946 -0.884737 0.758287 -0.629433 -0.845443 0.199420 0.023340 -0.100321 -0.479750 -0.033139 0.182587 0.155242 0.196384 0.152445 0.161436 0.156443 0.159607 0.159528 0.167211 0.190449 0.165803 0.188288 0.174412 0.287295 0.120602 0.142902 0.135397 0.137148 0.141837 0.141226 -0.00000 -5.83775885e-01 -3.89447322e-01 9.21148451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4838 -0.9899 2.3413 2.9434 -143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138 -10.6982 -4.6280 15.3262 -2.7334 -1.7758 -2.1138 -56.5098 -26.5205 -0.3656 -9.9973 6.5117 -19.1307 36.5204 11.9447 11.8272 9.6379 -5480.0309 -2848.3419 -846.2540 50.0127 -26.7754 -20.2015 7.4193 -9.1942 2.3039 -1319.1818 -942.3712 -545.7070 24.0547 -24.0950 -6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1174.6917732 2.032E-9 1.156E-6 -8.4286679,-3.1426751,11.571343,1.5387988,0.9544455,-0.3562615 C01 [X(C14H20F1N3O1Si1)] -0.6055718 0.2512802 -0.9545255 -0.000000727 -0.000000875 -0.000000233 0.000000393 -0.000000252 0.000001068 0.000000577 -0.000000341 -0.000001197 -0.000000352 0.000001379 0.000003620 0.000000775 -0.000000602 -0.000000049 -0.000002889 0.000001603 0.000001490 0.000000332 0.000001055 -0.000002175 -0.000000099 0.000000927 0.000001980 -0.000000703 0.000000597 -0.000002576 -0.000000592 -0.000000625 -0.000001963 -0.000000356 0.000000087 -0.000001093 0.000000610 -0.000001521 -0.000000813 0.000000749 -0.000001861 0.000000102 0.000000583 0.000000747 0.000001048 -0.000000605 -0.000000109 0.000000485 0.000000438 0.000000703 0.000001222 -0.000000674 0.000000333 0.000000421 0.000002595 0.000000341 0.000003112 -0.000000948 0.000002063 0.000000391 0.000000025 -0.000000728 0.000001148 0.000000531 -0.000000357 -0.000000327 0.000001312 -0.000000249 0.000000116 0.000000450 -0.000000114 0.000000719 0.000001415 -0.000000420 0.000001499 0.000000643 -0.000000158 -0.000003145 0.000001732 -0.000000112 -0.000001373 0.000001223 -0.000000504 -0.000002044 -0.000000683 -0.000000531 -0.000002002 -0.000000799 -0.000000829 -0.000001393 -0.000001500 -0.000000264 -0.000001260 -0.000000118 0.000000141 -0.000001431 -0.000000553 0.000000101 -0.000001341 -0.000000539 0.000000064 -0.000000919 -0.000001705 -0.000000683 0.000000606 0.000001127 0.000000133 0.000000515 -0.000000883 -0.000000061 0.000000164 0.000001298 0.000000102 0.000001011 -0.000000927 -0.000000071 0.000000779 0.000000112 0.000000497 0.000001716 -0.000001269 0.000000395 0.000002122 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:-3.2523,-.1095,-.0394;2.2489,-3.9595,.5308;-.7451,1.6198,.9056;1.7455,2.0144,-.6477;1.9056,2.5881,.5755;3.8869,1.8318,-.2011;-1.8443,.7478,-1.0106;-.4843,.9372,-.3185;.4131,1.8427,-1.2098;-4.6426,-.3446,-1.2991;-3.8515,.9826,1.3697;-2.726,-1.7968,.6164;.2413,-.3958,-.0815;.5052,-1.2643,-1.1473;.6791,-.7581,1.1926;1.1788,-2.4667,-.9523;1.3569,-1.9567,1.4096;2.9384,1.5597,-1.0817;1.5932,-2.79,.3305;3.2058,2.4543,.7943;-2.2234,1.739,-1.2893;-1.7103,.1946,-1.9461;-.0579,2.8231,-1.3019;.5324,1.4096,-2.2028;-5.5211,-.7976,-.829;-4.3328,-.9989,-2.1203;-4.956,.6106,-1.7323;-4.6894,.5161,1.8976;-4.1877,1.9554,.998;-3.0417,1.1627,2.0792;-3.5956,-2.331,1.0131;-1.9907,-1.7053,1.4184;-2.2806,-2.4142,-.1689;.0688,2.0696,1.1907;.1775,-1.015,-2.1504;.4718,-.1056,2.0297;1.3816,-3.1467,-1.7701;1.6961,-2.2465,2.3962;3.0627,1.0493,-2.024;3.6705,2.8217,1.6962; Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization simeconazole CONF48 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:-3.2523,-.1095,-.0394;2.2489,-3.9595,.5308;-.7451,1.6198,.9056;1.7455,2.0144,-.6477;1.9056,2.5881,.5755;3.8869,1.8318,-.2011;-1.8443,.7478,-1.0106;-.4843,.9372,-.3185;.4131,1.8427,-1.2098;-4.6426,-.3446,-1.2991;-3.8515,.9826,1.3697;-2.726,-1.7968,.6164;.2413,-.3958,-.0815;.5052,-1.2643,-1.1473;.6791,-.7581,1.1926;1.1788,-2.4667,-.9523;1.3569,-1.9567,1.4096;2.9384,1.5597,-1.0817;1.5932,-2.79,.3305;3.2058,2.4543,.7943;-2.2234,1.739,-1.2893;-1.7103,.1946,-1.9461;-.0579,2.8231,-1.3019;.5324,1.4096,-2.2028;-5.5211,-.7976,-.829;-4.3328,-.9989,-2.1203;-4.956,.6106,-1.7323;-4.6894,.5161,1.8976;-4.1877,1.9554,.998;-3.0417,1.1627,2.0792;-3.5956,-2.331,1.0131;-1.9907,-1.7053,1.4184;-2.2806,-2.4142,-.1689;.0688,2.0696,1.1907;.1775,-1.015,-2.1504;.4718,-.1056,2.0297;1.3816,-3.1467,-1.7701;1.6961,-2.2465,2.3962;3.0627,1.0493,-2.024;3.6705,2.8217,1.6962; Optimization simeconazole CONF48 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/CONF48/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 1.9132 1.8908 1.8808 1.8852 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 1.0945 1.0947 1.0947 1.0947 1.0943 1.0916 1.0949 1.092 1.0937 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 40 104.9914 110.7689 111.8512 109.6998 109.0079 110.3649 108.6658 120.2918 109.1197 130.1956 102.7847 102.872 118.5289 106.2292 107.3001 107.9755 109.7849 106.3573 106.4781 108.5926 111.6822 108.9074 112.3547 108.7243 112.041 108.7487 107.3596 108.7972 110.7237 109.1114 110.8247 111.4699 111.4475 107.578 107.5355 107.7985 110.9614 111.0739 110.2673 107.9044 108.9479 107.5793 109.9391 111.6212 111.6674 108.035 107.9442 107.4808 120.6641 120.9648 118.3567 121.3664 120.3071 118.3242 121.2035 119.3451 119.441 118.4081 121.8201 119.7717 118.648 121.6191 119.7326 110.5345 122.8617 126.6038 118.8487 119.1353 122.0161 114.6789 121.7493 123.5711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -172.7991 65.595 -47.8504 68.856 -52.7499 -166.1953 -54.722 -176.3279 70.2267 -177.7721 62.4393 -58.0521 -58.7075 -178.4961 61.0125 62.2424 -57.5462 -178.0376 177.2678 57.2389 -61.9263 61.8233 -58.2056 -177.3708 -58.3036 -178.3326 62.5022 -170.2952 69.8336 -50.5081 -54.6428 -174.514 65.1442 65.8995 -53.9717 -174.3135 -157.3152 -40.1839 79.6987 174.2648 0.7516 -60.7451 59.5548 177.4827 111.2219 -128.4782 -10.5503 -1.0845 178.9608 -173.7473 6.298 -0.2018 179.5147 0.8935 -179.1539 -0.4236 179.8658 -54.3176 -171.2394 68.246 66.3996 -50.5221 -171.0367 -178.0462 65.032 -55.4826 67.2198 -53.0519 -172.9563 -177.2137 62.5146 -57.3898 -54.4893 -174.761 65.3346 175.4464 -5.9585 55.8717 -125.5331 -64.7485 113.8466 179.054 -1.4976 0.4229 179.8713 -178.9617 2.2171 -0.3349 -179.1561 -0.2483 179.626 -179.7073 0.1669 0.0772 -179.7457 178.8972 -0.9256 179.9375 -0.0227 0.0606 -179.8996 -179.8531 0.107 -0.0268 179.9332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00101 0.00118 0.00129 0.00283 0.00372 0.00545 0.00757 0.00909 0.01529 0.01721 0.01767 0.01807 0.02087 0.02230 0.02255 0.02302 0.02409 0.02494 0.02533 0.02615 0.02763 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 0.06104 0.06959 0.07080 0.07225 0.07857 0.08047 0.08353 0.09637 0.10017 0.10115 0.10218 0.10330 0.10446 0.10620 0.10869 0.10993 0.11456 0.11607 0.11620 0.11844 0.12438 0.12500 0.12695 0.12747 0.15670 0.16981 0.17575 0.18032 0.18245 0.18523 0.18554 0.19170 0.19592 0.19933 0.20140 0.21472 0.22557 0.24010 0.24613 0.25253 0.26084 0.28523 0.29290 0.31320 0.32222 0.32523 0.33032 0.33055 0.33075 0.33169 0.33289 0.33444 0.33633 0.33795 0.33803 0.34245 0.34505 0.35107 0.35274 0.35613 0.35835 0.36001 0.36687 0.36860 0.37105 0.37177 0.38371 0.40155 0.41286 0.41686 0.44007 0.46951 0.47197 0.47816 0.48815 0.51412 0.51558 0.59888 Angle between quadratic step and forces= 87.22 degrees. 1 2 3 0.02229591 0.00018860 0.00000001 0.00010410 0.00000016 0.00000016 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 3.61549 3.57312 3.55419 3.56249 2.56187 2.69395 1.83817 2.57083 2.75212 2.54806 2.50435 2.49913 2.56497 2.90571 2.07338 2.06928 2.93960 2.90280 2.06272 2.05953 2.06837 2.06872 2.06863 2.06876 2.06792 2.06285 2.06905 2.06355 2.06684 2.64549 2.63635 2.63040 2.04905 2.63429 2.04368 2.61963 2.04611 2.61480 2.04610 2.03879 2.03923 1.83245 1.93328 1.95217 1.91462 1.90255 1.92623 1.89658 2.09949 1.90450 2.27234 1.79393 1.79545 2.06872 1.85405 1.87274 1.88453 1.91611 1.85628 1.85839 1.89530 1.94922 1.90079 1.96096 1.89760 1.95548 1.89802 1.87378 1.89887 1.93249 1.90435 1.93426 1.94552 1.94513 1.87759 1.87685 1.88144 1.93664 1.93861 1.92453 1.88329 1.90150 1.87761 1.91880 1.94816 1.94896 1.88557 1.88398 1.87589 2.10599 2.11123 2.06571 2.11824 2.09976 2.06515 2.11540 2.08296 2.08464 2.06661 2.12616 2.09041 2.07080 2.12265 2.08973 1.92919 2.14434 2.20965 2.07430 2.07930 2.12958 2.00153 2.12493 2.15672 -3.01591 1.14485 -0.83515 1.20176 -0.92066 -2.90065 -0.95508 -3.07750 1.22569 -3.10271 1.08977 -1.01320 -1.02464 -3.11534 1.06487 1.08634 -1.00437 -3.10734 3.09391 0.99901 -1.08082 1.07902 -1.01588 -3.09571 -1.01759 -3.11249 1.09087 -2.97221 1.21883 -0.88153 -0.95370 -3.04584 1.13698 1.15016 -0.94198 -3.04234 -2.74567 -0.70134 1.39100 3.04149 0.01312 -1.06020 1.03943 3.09766 1.94119 -2.24237 -0.18414 -0.01893 3.12345 -3.03246 0.10992 -0.00352 3.13312 0.01559 -3.12682 -0.00739 3.13925 -0.94802 -2.98869 1.19112 1.15889 -0.88178 -2.98515 -3.10749 1.13502 -0.96835 1.17321 -0.92593 -3.01866 -3.09296 1.09109 -1.00164 -0.95102 -3.05016 1.14030 3.06212 -0.10400 0.97515 -2.19097 -1.13007 1.98700 3.12508 -0.02614 0.00738 3.13935 -3.12347 0.03870 -0.00585 -3.12686 -0.00433 3.13506 -3.13648 0.00291 0.00135 -3.13715 3.12235 -0.01616 3.14050 -0.00040 0.00106 -3.13984 -3.13903 0.00187 -0.00047 3.14043 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00014 -0.00005 0.00020 -0.00000 -0.00016 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00003 -0.00009 -0.00005 -0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00008 0.00002 0.00008 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00067 0.00188 -0.00098 -0.00006 -0.00038 0.00014 -0.00021 0.00012 -0.00001 -0.00007 0.00001 -0.00000 0.00136 0.00059 -0.00129 -0.00050 -0.00030 0.00007 0.00005 -0.00013 0.00000 -0.00010 -0.00036 0.00053 0.00001 0.00008 -0.00013 -0.00013 0.00027 -0.00009 -0.00006 0.00021 -0.00016 -0.00005 0.00004 0.00002 -0.00053 -0.00016 0.00088 0.00032 0.00011 -0.00064 0.00011 0.00076 -0.00050 -0.00005 -0.00026 -0.00008 -0.00006 -0.00001 0.00010 -0.00004 -0.00001 0.00005 -0.00009 -0.00011 0.00019 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.01911 -0.01986 -0.01963 -0.01962 -0.02036 -0.02013 -0.02047 -0.02122 -0.02099 -0.00407 -0.00411 -0.00417 -0.00225 -0.00229 -0.00235 -0.00236 -0.00239 -0.00246 -0.00263 -0.00258 -0.00225 -0.00288 -0.00282 -0.00249 -0.00246 -0.00240 -0.00207 -0.00131 -0.00180 -0.00188 -0.00292 -0.00341 -0.00349 -0.00314 -0.00364 -0.00372 -0.00066 -0.00082 -0.00025 0.00029 -0.00008 0.00056 0.00045 0.00031 0.00102 0.00091 0.00077 0.00008 0.00010 -0.00035 -0.00033 0.00006 0.00005 -0.00004 -0.00006 -0.00001 -0.00001 -0.00868 -0.00850 -0.00886 -0.00734 -0.00716 -0.00753 -0.00770 -0.00752 -0.00788 0.00009 0.00007 0.00011 0.00002 0.00000 0.00004 -0.00016 -0.00017 -0.00014 0.00378 0.00557 0.00396 0.00575 0.00396 0.00575 0.00150 0.00109 -0.00024 -0.00065 -0.00159 -0.00152 0.00016 0.00022 0.00018 -0.00002 0.00058 0.00039 -0.00001 -0.00005 -0.00008 -0.00012 -0.00004 -0.00002 0.00015 0.00017 -0.00004 -0.00006 0.00000 -0.00002 -0.00010 -0.00002 -0.00013 0.00025 -0.00001 -0.00018 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00014 -0.00005 0.00020 -0.00000 -0.00016 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00003 -0.00009 -0.00005 -0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00008 0.00002 0.00008 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00067 0.00189 -0.00098 -0.00006 -0.00038 0.00014 -0.00021 0.00012 -0.00001 -0.00007 0.00001 -0.00000 0.00136 0.00059 -0.00129 -0.00050 -0.00030 0.00007 0.00005 -0.00013 0.00000 -0.00010 -0.00036 0.00053 0.00001 0.00008 -0.00013 -0.00013 0.00027 -0.00009 -0.00006 0.00021 -0.00016 -0.00005 0.00004 0.00002 -0.00053 -0.00016 0.00088 0.00032 0.00011 -0.00064 0.00011 0.00076 -0.00050 -0.00005 -0.00026 -0.00008 -0.00006 -0.00001 0.00010 -0.00004 -0.00001 0.00005 -0.00009 -0.00011 0.00019 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.01911 -0.01986 -0.01963 -0.01962 -0.02036 -0.02013 -0.02047 -0.02122 -0.02099 -0.00407 -0.00411 -0.00417 -0.00225 -0.00229 -0.00235 -0.00236 -0.00239 -0.00246 -0.00263 -0.00258 -0.00225 -0.00288 -0.00282 -0.00249 -0.00245 -0.00240 -0.00207 -0.00131 -0.00180 -0.00188 -0.00292 -0.00341 -0.00349 -0.00314 -0.00364 -0.00372 -0.00066 -0.00082 -0.00025 0.00029 -0.00008 0.00056 0.00045 0.00031 0.00102 0.00091 0.00077 0.00008 0.00010 -0.00035 -0.00033 0.00006 0.00005 -0.00004 -0.00006 -0.00001 -0.00001 -0.00868 -0.00850 -0.00886 -0.00734 -0.00716 -0.00753 -0.00770 -0.00752 -0.00788 0.00009 0.00007 0.00011 0.00002 0.00000 0.00004 -0.00016 -0.00017 -0.00014 0.00378 0.00557 0.00396 0.00575 0.00396 0.00575 0.00150 0.00109 -0.00024 -0.00065 -0.00159 -0.00152 0.00016 0.00022 0.00018 -0.00002 0.00058 0.00039 -0.00001 -0.00005 -0.00008 -0.00012 -0.00004 -0.00002 0.00015 0.00017 -0.00004 -0.00006 0.00000 -0.00002 3.61539 3.57310 3.55406 3.56274 2.56186 2.69377 1.83818 2.57080 2.75215 2.54807 2.50435 2.49912 2.56497 2.90585 2.07333 2.06948 2.93959 2.90264 2.06271 2.05950 2.06837 2.06871 2.06861 2.06879 2.06784 2.06280 2.06905 2.06356 2.06689 2.64550 2.63633 2.63032 2.04908 2.63437 2.04368 2.61965 2.04611 2.61479 2.04610 2.03879 2.03923 1.83178 1.93517 1.95119 1.91457 1.90216 1.92637 1.89637 2.09961 1.90449 2.27227 1.79394 1.79545 2.07008 1.85464 1.87145 1.88403 1.91580 1.85635 1.85844 1.89517 1.94923 1.90069 1.96060 1.89813 1.95549 1.89810 1.87365 1.89874 1.93276 1.90426 1.93419 1.94573 1.94496 1.87754 1.87689 1.88146 1.93611 1.93845 1.92541 1.88361 1.90161 1.87697 1.91891 1.94891 1.94846 1.88552 1.88372 1.87582 2.10592 2.11123 2.06582 2.11820 2.09974 2.06520 2.11531 2.08286 2.08483 2.06662 2.12619 2.09037 2.07078 2.12266 2.08973 1.92920 2.14434 2.20965 2.07427 2.07930 2.12962 2.00152 2.12492 2.15673 -3.03502 1.12499 -0.85477 1.18215 -0.94102 -2.92079 -0.97555 -3.09872 1.20470 -3.10678 1.08567 -1.01737 -1.02689 -3.11763 1.06252 1.08398 -1.00676 -3.10980 3.09127 0.99643 -1.08307 1.07614 -1.01870 -3.09820 -1.02005 -3.11489 1.08880 -2.97352 1.21702 -0.88341 -0.95661 -3.04926 1.13349 1.14702 -0.94562 -3.04606 -2.74633 -0.70216 1.39076 3.04178 0.01304 -1.05964 1.03988 3.09797 1.94221 -2.24146 -0.18337 -0.01885 3.12355 -3.03281 0.10959 -0.00347 3.13317 0.01556 -3.12688 -0.00740 3.13924 -0.95670 -2.99719 1.18226 1.15155 -0.88894 -2.99268 -3.11519 1.12750 -0.97624 1.17329 -0.92586 -3.01855 -3.09295 1.09109 -1.00160 -0.95118 -3.05033 1.14016 3.06589 -0.09843 0.97911 -2.18522 -1.12611 1.99275 3.12658 -0.02505 0.00714 3.13869 -3.12506 0.03717 -0.00569 -3.12664 -0.00416 3.13505 -3.13591 0.00330 0.00134 -3.13720 3.12227 -0.01627 3.14046 -0.00041 0.00121 -3.13967 -3.13907 0.00180 -0.00047 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.097092 0.022306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.331618e-08 Optimization completed on the basis of negligible forces. -- 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 1.9132 1.8908 1.8808 1.8852 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 1.0945 1.0947 1.0947 1.0947 1.0943 1.0916 1.0949 1.092 1.0937 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 40 104.9914 110.7689 111.8512 109.6998 109.0079 110.3649 108.6658 120.2918 109.1197 130.1956 102.7847 102.872 118.5289 106.2292 107.3001 107.9755 109.7849 106.3573 106.4781 108.5926 111.6822 108.9074 112.3547 108.7243 112.041 108.7487 107.3596 108.7972 110.7237 109.1114 110.8247 111.4699 111.4475 107.578 107.5355 107.7985 110.9614 111.0739 110.2673 107.9044 108.9479 107.5793 109.9391 111.6212 111.6674 108.035 107.9442 107.4808 120.6641 120.9648 118.3567 121.3664 120.3071 118.3242 121.2035 119.3451 119.441 118.4081 121.8201 119.7717 118.648 121.6191 119.7326 110.5345 122.8617 126.6038 118.8487 119.1353 122.0161 114.6789 121.7493 123.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -172.7991 65.595 -47.8504 68.856 -52.7499 -166.1953 -54.722 -176.3279 70.2267 -177.7721 62.4393 -58.0521 -58.7075 -178.4961 61.0125 62.2424 -57.5462 -178.0376 177.2678 57.2389 -61.9263 61.8233 -58.2056 -177.3708 -58.3036 -178.3326 62.5022 -170.2952 69.8336 -50.5081 -54.6428 -174.514 65.1442 65.8995 -53.9717 -174.3135 -157.3152 -40.1839 79.6987 174.2648 0.7516 -60.7451 59.5548 177.4827 111.2219 -128.4782 -10.5503 -1.0845 178.9608 -173.7473 6.298 -0.2018 179.5147 0.8935 -179.1539 -0.4236 179.8658 -54.3176 -171.2394 68.246 66.3996 -50.5221 -171.0367 -178.0462 65.032 -55.4826 67.2198 -53.0519 -172.9563 -177.2137 62.5146 -57.3898 -54.4893 -174.761 65.3346 175.4464 -5.9585 55.8717 -125.5331 -64.7485 113.8466 179.054 -1.4976 0.4229 179.8713 -178.9617 2.2171 -0.3349 -179.1561 -0.2483 179.626 -179.7073 0.1669 0.0772 -179.7457 178.8972 -0.9256 179.9375 -0.0227 0.0606 -179.8996 -179.8531 0.107 -0.0268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1766.7984228722 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 -0.0445155531 0.000000 6.738771 0.000000 3.188887 6.343000 0.000000 5.464337 6.109877 2.961721 0.000000 5.853058 6.556792 2.841286 1.360426 0.000000 7.400122 6.062828 4.767108 2.195010 2.258477 0.000000 1.913234 6.425664 2.374895 3.823994 4.468078 5.888664 0.000000 2.972351 5.671874 1.425576 2.498218 3.039122 4.463344 1.537638 0.000000 4.314590 6.329806 2.422014 1.456358 2.443451 3.617300 2.516796 1.555568 0.000000 1.890811 7.994310 4.889758 6.840892 7.415759 8.870966 3.017808 4.460478 5.509291 0.000000 1.880795 7.895788 3.204815 6.038317 6.029284 7.941724 3.122472 3.766946 5.057715 3.083847 0.000000 1.885187 5.425404 3.959848 6.009831 6.378133 7.587170 3.146312 3.657031 5.141500 3.074251 3.091776 0.000000 3.505534 4.135916 2.451520 2.896960 3.479222 4.273922 2.553549 1.536096 2.512670 5.033649 4.555993 3.354842 0.000000 4.084060 3.622229 3.754417 3.540961 4.446363 4.681527 3.096363 2.552033 3.109061 5.231510 5.510419 3.719516 1.399936 0.000000 4.170595 3.626480 2.786617 3.494439 3.616978 4.352031 3.672744 2.551682 3.550621 5.890631 4.856690 3.606302 1.395097 2.400281 0.000000 5.101423 2.360736 4.883924 4.527098 5.330408 5.135611 4.413137 3.841163 4.384518 6.205854 6.526381 4.261166 2.434318 1.391947 2.787360 0.000000 5.172689 2.362008 4.179029 4.489270 4.653210 4.831954 4.839376 3.840772 4.710437 6.777193 5.980725 4.162385 2.429947 2.782506 1.394006 2.422832 0.000000 6.495913 5.791149 4.185855 1.348378 2.206932 1.322481 4.851644 3.561619 2.544379 7.819550 7.241908 6.799647 3.478296 3.728263 3.955923 4.395989 4.590506 0.000000 5.549803 1.355682 5.024427 4.905407 5.392775 5.186988 5.111828 4.316200 5.022724 6.893491 6.704997 4.441140 2.780239 2.386458 2.389012 1.386246 1.383694 4.766980 0.000000 6.998172 6.490222 4.039630 2.098798 1.325246 1.357326 5.627864 4.142077 3.491367 8.591470 7.232024 7.299999 4.204556 4.989110 4.106464 5.601394 4.822295 2.095486 5.506288 0.000000 2.457160 7.469072 2.648912 4.029843 4.609374 6.207053 1.097187 2.146963 2.639663 3.192848 3.208314 4.047937 3.477132 4.060186 4.562817 5.419998 5.810401 5.169048 6.140153 5.859035 0.000000 2.470940 6.250369 3.330804 4.115818 5.016067 6.087095 1.095015 2.168696 2.786883 3.050893 4.024941 3.400532 2.762910 2.770372 4.058041 4.051832 5.029560 4.921442 5.000358 6.064891 1.754875 0.000000 4.516394 7.394903 2.606356 2.081910 2.726690 4.213746 2.753722 2.169216 1.091544 5.572615 4.991609 5.669387 3.455443 4.128963 4.426153 5.443722 5.674576 3.259245 6.074388 3.896319 2.421709 3.170826 0.000000 4.616423 6.264686 3.367219 2.062986 3.315592 3.929024 2.740066 2.192579 1.089854 5.538453 5.671297 5.370823 2.800671 2.874836 4.031005 4.123989 5.006108 2.658618 5.017914 4.149777 2.921844 2.563493 1.777141 0.000000 2.498934 8.498241 5.626943 7.793892 8.281987 9.788670 3.992534 5.351580 6.506232 1.094535 3.284997 3.301497 5.824577 6.052734 6.521540 6.905830 7.325465 8.785461 7.478436 9.453507 4.185862 4.093292 6.571149 6.588177 0.000000 2.507748 7.688487 5.374457 6.942260 7.684468 8.902741 3.236529 4.669662 5.605982 1.094719 4.042081 3.272288 5.044092 4.942017 6.012656 5.822116 6.763938 7.777888 6.658204 8.789178 3.554759 2.886625 5.792436 5.429334 1.766393 0.000000 2.507414 8.827147 5.070342 6.932390 7.504518 9.057172 3.197272 4.701219 5.533377 1.094671 3.313756 4.035397 5.545264 5.803655 6.494797 6.907574 7.504395 7.977848 7.662306 8.740581 2.989482 3.279269 5.391854 5.566189 1.765874 1.768988 0.000000 2.491787 8.369005 4.214225 7.080422 7.038136 8.926858 4.075076 4.771940 6.119795 3.310942 1.094739 3.293318 5.390809 6.278981 5.562505 7.173268 6.550706 8.255265 7.270310 8.204172 4.211111 4.873685 6.083594 6.699199 3.138812 4.308884 3.640951 0.000000 2.492987 8.754118 3.460116 6.157528 6.140596 8.164072 3.314267 4.060153 5.104365 3.282359 1.094298 4.044842 5.129283 6.082122 5.575518 7.222074 6.798317 7.433930 7.508856 7.413094 3.022801 4.231497 4.806006 5.729092 3.563008 4.298013 3.139039 1.769894 0.000000 2.480201 7.524976 2.619241 5.574832 5.363609 7.324784 3.339568 3.512814 4.818260 4.030899 1.091613 3.316321 4.227963 5.374106 4.280141 6.338398 5.433888 6.775718 6.337494 6.507694 3.514052 4.348865 4.805367 5.583052 4.295136 4.896493 4.300844 1.779366 1.763711 0.000000 2.482039 6.086280 4.872856 7.082923 7.392636 8.648084 4.079314 4.704648 6.199201 3.223034 3.342498 1.094895 4.434480 4.756153 4.558326 5.164877 4.982423 7.887833 5.253522 8.318961 4.873208 4.323131 6.666212 6.432213 3.074423 3.483694 4.247410 3.175643 4.327059 3.694459 0.000000 2.502682 4.882993 3.587497 5.662499 5.858671 7.048316 3.455267 3.502639 5.027303 4.033491 3.269498 1.091983 2.991019 3.606440 2.841720 4.030592 3.357039 6.419192 3.899235 6.685408 4.387315 3.874004 5.625084 5.401947 4.282385 4.302012 4.907489 3.528096 4.289981 3.125130 1.769615 0.000000 2.504541 4.836766 4.448087 6.004378 6.565198 7.487844 3.301119 3.805438 5.144077 3.337604 4.046395 1.093724 3.231412 3.168671 3.654583 3.547466 3.991584 6.622981 3.923884 7.398071 4.302083 3.207817 5.801226 5.164462 3.681024 3.165887 4.330302 4.319674 4.908368 4.292725 1.770003 1.762436 0.000000 4.158274 6.445099 0.972718 2.488802 2.005259 4.070811 3.202012 1.966230 2.435710 5.850234 4.072150 4.805212 2.779683 4.095358 2.892874 5.138383 4.233070 3.695742 5.165272 3.185239 3.393189 4.064478 2.607057 3.488037 6.599059 6.304993 5.993474 5.055094 4.262399 3.359620 5.729246 4.306152 5.241511 0.000000 4.127872 4.488814 4.139112 3.727541 4.837250 5.065885 2.914496 2.757721 3.017764 4.940374 5.710889 4.086124 2.160462 1.084313 3.390104 2.132009 3.866658 3.923511 3.362937 5.466064 3.753685 2.251374 3.937874 2.451017 5.853836 4.510419 5.400951 6.512882 6.147412 5.744118 5.096556 4.232422 3.453484 4.548602 0.000000 4.260236 4.500879 2.391954 3.644915 3.380336 4.515871 3.916082 2.741466 3.780753 6.106948 4.506687 3.883742 2.143513 3.381858 1.081467 3.868724 2.143560 4.305618 3.369139 3.943920 4.656374 4.545112 4.467359 4.495930 6.675749 6.411281 6.642767 5.200172 5.198320 3.735670 4.746455 2.999339 4.211793 2.365987 4.287963 0.000000 5.804513 2.589859 5.865271 5.294279 6.218038 5.789905 5.113704 4.718789 5.113312 6.660621 7.368487 4.938642 3.423300 2.167756 3.869925 1.082755 3.395169 5.004743 2.141175 6.424575 6.090673 4.555738 6.158715 4.654849 7.351933 6.114707 7.367721 7.982835 8.044285 7.276906 5.760524 4.859685 4.063548 6.140017 2.477539 4.951238 0.000000 5.914821 2.592235 4.809336 5.236711 5.170340 5.308296 5.753787 4.718027 5.601013 7.579651 6.500489 4.788010 3.417687 3.865074 2.167538 3.395298 1.082748 5.303403 2.138461 5.190708 6.695429 6.034679 6.515610 5.989283 8.036724 7.635621 8.334125 6.975339 7.364077 5.845474 5.470063 3.852400 4.735163 4.767631 4.949095 2.493354 4.274031 0.000000 6.720139 5.681375 4.838160 2.135609 3.234860 2.148134 5.019618 3.937376 2.883223 7.863849 7.702478 6.970039 3.717782 3.558440 4.392646 4.130374 4.871934 1.078881 4.737509 3.152374 5.381253 4.849499 3.661445 2.562057 8.861215 7.674484 8.036002 8.703990 7.907103 7.356156 8.061184 6.706304 6.632434 4.509900 3.549912 4.947700 4.527337 5.680530 0.000000 7.715546 7.025988 4.644149 3.138652 2.103761 2.150979 6.483928 4.987331 4.473781 9.386488 7.750492 7.963211 5.027157 5.899198 4.692333 6.417972 5.316813 3.137740 6.137784 1.079116 6.695047 7.008615 4.784337 5.200403 10.196225 9.654871 9.542618 8.674430 7.936640 6.924816 8.933813 7.253949 8.143113 3.713995 6.458957 4.348865 7.271616 5.484101 4.165476 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:-3.1509,-.2528,-.032;1.852,4.2583,-.2119;-.4405,-1.5979,-1.0387;2.0581,-1.8018,.5383;2.303,-2.2634,-.7177;4.1676,-1.333,.1532;-1.6631,-1.0027,.9084;-.2809,-.9782,.2352;.7071,-1.8313,1.0814;-4.5766,-.2762,1.2098;-3.5944,-1.3052,-1.5264;-2.8235,1.5279,-.5575;.2816,.4455,.1073;.4239,1.261,1.2363;.6897,.9477,-1.1286;.95,2.5461,1.1401;1.2207,2.2312,-1.2469;3.1813,-1.2399,1.0292;1.3397,3.0075,-.1077;3.5804,-1.9598,-.8978;-1.9234,-2.0495,1.1093;-1.6097,-.5058,1.8827;.3568,-2.865,1.0948;.7596,-1.459,2.1043;-5.4969,.1009,.7528;-4.3594,.3501,2.081;-4.7782,-1.2905,1.5687;-4.4753,-.9057,-2.0392;-3.8157,-2.3352,-1.2305;-2.7591,-1.336,-2.2285;-3.7457,1.9812,-.9354;-2.0715,1.5825,-1.3474;-2.4668,2.1365,.2783;.4257,-1.9256,-1.3362;.1151,.9032,2.2122;.5743,.3365,-2.0133;1.0578,3.1852,2.0074;1.5358,2.6292,-2.2033;3.23,-.7869,2.0072;4.0985,-2.2035,-1.8125; 0.3884846 0.2492240 0.1789975 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= 8.96D-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 -1174.69177324524 -1174.69177324520 0.000000000037 -1174.69177325 2 1.170525823499e+03 -6.288165871613e+03 2.176194367549e+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= 2.03D+02 5.53D+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 5.89D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 2.15D-03 3.67D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 4.37D-06 1.69D-04. 101 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 6.22D-09 8.59D-06. 32 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 6.95D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 7.97D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 736 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. 221.424 13.866 202.749 -8.316 5.349 189.602 292.338 34.760 307.723 -14.771 15.051 331.373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79086.500S 2021-07-28T19:46:29.000 -66.08025 -24.69507 -19.12714 -14.41974 -14.35843 -14.32029 -10.26948 -10.26116 -10.25588 -10.24189 -10.23620 -10.19913 -10.19722 -10.19602 -10.19313 -10.19206 -10.16574 -10.14568 -10.14162 -10.13727 -5.25311 -3.61158 -3.61109 -3.61078 -1.23354 -1.10233 -1.03904 -0.92537 -0.88352 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70536 -0.67901 -0.67464 -0.64968 -0.64667 -0.63966 -0.61951 -0.59502 -0.56263 -0.55769 -0.54158 -0.50731 -0.50658 -0.49191 -0.47683 -0.47194 -0.46228 -0.45834 -0.44813 -0.44359 -0.44003 -0.42848 -0.42153 -0.41484 -0.41209 -0.40521 -0.40174 -0.39231 -0.38635 -0.38383 -0.37868 -0.37265 -0.36946 -0.36105 -0.33980 -0.31634 -0.30565 -0.30029 -0.29887 -0.29764 -0.29306 -0.28114 -0.27744 -0.25869 -0.03693 -0.02616 -0.02492 -0.01697 -0.00112 0.00631 0.00930 0.01740 0.02223 0.02316 0.02558 0.02946 0.03259 0.04304 0.04494 0.04944 0.05149 0.05547 0.05900 0.06488 0.06712 0.06997 0.07382 0.07724 0.08069 0.08571 0.09024 0.09189 0.09472 0.09744 0.10124 0.10475 0.10558 0.10781 0.11193 0.11509 0.11662 0.12273 0.12541 0.12699 0.13350 0.13611 0.13970 0.14145 0.14774 0.14921 0.15050 0.15247 0.15381 0.15738 0.15925 0.16358 0.16789 0.16998 0.17232 0.17531 0.17818 0.17846 0.18364 0.18760 0.18939 0.19255 0.19664 0.19945 0.20055 0.20388 0.20693 0.20983 0.21143 0.21341 0.21591 0.22049 0.22332 0.22706 0.23106 0.23317 0.23453 0.23805 0.24085 0.24248 0.24683 0.24985 0.25279 0.25671 0.25836 0.26151 0.26512 0.26915 0.27318 0.27576 0.28269 0.28962 0.29047 0.29644 0.30077 0.30745 0.30938 0.31133 0.32077 0.32416 0.32608 0.32917 0.33148 0.34083 0.34205 0.34546 0.34914 0.35644 0.36008 0.36095 0.37301 0.38143 0.38319 0.38397 0.39432 0.39780 0.40458 0.40510 0.41150 0.42201 0.42765 0.43311 0.44456 0.44928 0.45662 0.46162 0.47226 0.49259 0.49727 0.51765 0.52147 0.52981 0.53767 0.54357 0.55093 0.55821 0.55990 0.56860 0.57021 0.57505 0.58461 0.58939 0.59362 0.59933 0.60518 0.61137 0.61507 0.62368 0.62419 0.63209 0.63795 0.64400 0.64848 0.65038 0.65408 0.65778 0.66055 0.66728 0.67112 0.67535 0.68141 0.68960 0.69415 0.70223 0.70800 0.71802 0.72031 0.72426 0.72660 0.73294 0.73645 0.74195 0.74950 0.75081 0.76103 0.76467 0.77096 0.77589 0.77951 0.78783 0.79024 0.80288 0.81178 0.82486 0.83221 0.83903 0.84422 0.84546 0.85403 0.86035 0.86594 0.86944 0.87854 0.88609 0.89079 0.89867 0.90680 0.90784 0.91574 0.93387 0.93998 0.94562 0.96340 0.96880 0.97423 0.99153 0.99954 1.00966 1.01290 1.03140 1.03402 1.04238 1.04945 1.06299 1.07671 1.08396 1.08956 1.10533 1.11105 1.12024 1.12622 1.14382 1.16027 1.16575 1.17755 1.19160 1.19420 1.20099 1.20401 1.23857 1.25348 1.25633 1.27168 1.27860 1.28504 1.29880 1.30630 1.32969 1.34412 1.35732 1.38046 1.40857 1.41471 1.43435 1.45077 1.45393 1.46035 1.46420 1.47738 1.48131 1.49281 1.50204 1.51429 1.51523 1.52319 1.52705 1.53140 1.54774 1.55154 1.56074 1.56360 1.56986 1.58517 1.59070 1.59536 1.60546 1.61130 1.61760 1.62299 1.62921 1.63249 1.64237 1.64562 1.65365 1.66642 1.67134 1.67918 1.68445 1.70362 1.71323 1.71776 1.72452 1.72683 1.73700 1.74340 1.75690 1.75872 1.76484 1.77184 1.77755 1.78215 1.79265 1.79949 1.81224 1.82744 1.83176 1.83533 1.84228 1.84729 1.85553 1.85957 1.88375 1.90280 1.90820 1.92211 1.93355 1.94913 1.94965 1.95984 1.96333 1.97997 1.99749 2.00690 2.00992 2.03691 2.04656 2.07252 2.07509 2.08184 2.09042 2.09750 2.10235 2.11089 2.14927 2.16442 2.17029 2.17707 2.20139 2.21133 2.21282 2.22284 2.22587 2.25692 2.26650 2.28151 2.29504 2.30502 2.32480 2.32618 2.33844 2.35007 2.36145 2.37936 2.41018 2.43232 2.43428 2.44139 2.45530 2.46136 2.46847 2.47987 2.49838 2.51106 2.52160 2.53228 2.53523 2.54428 2.56013 2.56218 2.57233 2.57823 2.58782 2.59439 2.61278 2.61466 2.62147 2.62757 2.64615 2.66688 2.67771 2.69031 2.69429 2.69992 2.71455 2.71766 2.73074 2.73497 2.75073 2.76892 2.77216 2.78743 2.79626 2.80974 2.82327 2.84008 2.85066 2.85246 2.86242 2.87433 2.88678 2.90435 2.90905 2.91873 2.93745 2.94920 2.95837 2.96429 2.99792 3.01128 3.01789 3.03960 3.04773 3.07936 3.09956 3.12018 3.13092 3.14157 3.14780 3.16430 3.19958 3.21723 3.23423 3.25017 3.31550 3.32383 3.33593 3.36095 3.40371 3.42562 3.49893 3.54082 3.55002 3.56094 3.61402 3.66144 3.68191 3.69576 3.74242 3.74686 3.75424 3.77653 3.78222 3.78502 3.78879 3.79443 3.80939 3.82198 3.83074 3.87242 3.90111 3.92850 3.94289 3.97969 3.98773 4.01121 4.11130 4.11601 4.14257 4.16872 4.19013 4.24038 4.33678 4.46314 4.65470 4.80499 4.83979 4.87693 5.07282 5.19448 5.42322 5.49932 5.71056 5.88267 6.34412 6.44121 6.73334 11.55928 11.57795 11.60739 23.59758 23.77072 23.86371 23.89576 23.93086 23.94462 23.95350 23.97167 23.97377 23.98488 23.99839 24.06925 24.09497 24.18099 35.47104 35.52710 35.67054 49.99537 66.79928 141.32748 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 1.382878 -0.168167 -0.189483 0.183929 -0.190421 -0.135451 -0.699219 0.629660 -0.527126 -0.781122 -0.829946 -0.884737 0.758287 -0.629433 -0.845443 0.199420 0.023340 -0.100321 -0.479750 -0.033139 0.182587 0.155242 0.196384 0.152445 0.161436 0.156443 0.159607 0.159528 0.167211 0.190449 0.165803 0.188288 0.174412 0.287295 0.120602 0.142902 0.135397 0.137148 0.141837 0.141226 -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 1.382878 -0.168167 0.097813 0.183929 -0.190421 -0.135451 -0.361390 0.629660 -0.178298 -0.303635 -0.312757 -0.356234 0.758287 -0.508830 -0.702541 0.334817 0.160488 0.041516 -0.479750 0.108087 -0.00000 -5.83775846e-01 -3.89447396e-01 9.21148338e-01 2.21424365e+02 1.38660554e+01 2.02749086e+02 -8.31594820e+00 5.34864483e+00 1.89602322e+02 -4.4021 -3.0478 -0.0008 0.0002 0.0012 4.5365 6.8152 34.0518 43.8696 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 3.1722 34.0488 43.8651 48.3923 60.2528 77.0615 117.4551 145.0273 151.2942 152.5634 161.3433 173.6808 188.9143 190.8286 205.3501 212.3086 223.4459 242.5380 289.6565 313.5390 334.5903 358.2672 394.6754 409.5707 426.6651 475.2485 519.5537 524.3106 589.6390 615.2205 630.9815 649.3531 651.4710 663.3829 681.3730 690.7623 692.4458 695.1206 697.7544 714.3298 744.2310 780.3435 798.2493 828.5974 830.4009 837.3916 855.7789 857.5403 870.1011 873.3183 888.5954 902.7389 911.4302 959.6120 974.7161 984.5540 1018.1856 1030.6918 1031.8692 1046.7004 1099.5927 1132.7791 1167.6253 1168.8438 1183.7851 1186.6982 1231.5433 1246.8634 1250.6834 1282.8190 1289.6991 1292.9098 1302.4794 1311.1496 1324.9507 1330.4707 1344.6250 1364.7588 1380.2845 1420.1802 1435.4052 1451.6804 1454.2775 1458.0572 1458.7159 1465.3544 1469.0573 1470.6990 1475.4156 1484.1783 1536.0231 1538.8522 1634.0032 1646.3018 3011.8342 3013.5067 3019.9005 3021.7204 3060.8701 3068.4383 3082.9188 3083.8588 3085.8751 3088.3288 3108.9100 3115.1383 3128.1891 3165.2596 3193.4213 3198.2788 3210.1197 3247.8567 3252.2202 3631.7848 3.2221 8.3684 4.6959 4.4460 4.4056 4.4860 4.1264 1.4285 1.5052 1.9214 1.5715 2.3312 3.0696 1.7723 2.8194 2.6799 3.1461 3.1782 3.5187 5.7202 4.7660 4.0123 5.1446 2.7655 3.0127 3.1332 2.8469 3.8428 3.6681 1.9972 1.5663 4.0809 4.2374 3.5706 3.0315 1.9586 1.7911 1.9451 2.1485 2.0611 3.1662 1.6532 3.3586 1.5438 1.3001 5.8630 1.4654 1.6977 1.5881 1.9033 1.6963 1.4148 2.4020 1.3573 6.0617 1.3561 3.5262 2.8540 2.8700 2.7669 3.6333 1.4040 1.8465 1.4674 1.5758 1.6904 1.7264 2.6871 1.6178 2.4027 1.2644 1.2732 1.2291 3.3251 1.3187 7.5271 2.5103 1.3734 2.7717 1.3890 2.8026 1.0627 1.1132 1.0531 1.0675 1.0550 1.1190 2.1186 1.0498 1.3153 3.6057 2.5956 7.1502 5.9274 1.0509 1.0451 1.0363 1.0365 1.0975 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 0.0000 0.0057 0.0053 0.0061 0.0094 0.0157 0.0335 0.0177 0.0203 0.0263 0.0241 0.0414 0.0645 0.0380 0.0700 0.0712 0.0925 0.1102 0.1739 0.3313 0.3144 0.3034 0.4721 0.2733 0.3231 0.4170 0.4528 0.6224 0.7514 0.4454 0.3674 1.0138 1.0596 0.9258 0.8292 0.5506 0.5060 0.5537 0.6163 0.6197 1.0333 0.5931 1.2609 0.6245 0.5282 2.4223 0.6323 0.7356 0.7084 0.8553 0.7892 0.6793 1.1756 0.7364 3.3931 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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:-3.2523,-.1095,-.0394;2.2489,-3.9595,.5308;-.7451,1.6198,.9056;1.7455,2.0144,-.6477;1.9056,2.5881,.5755;3.8869,1.8318,-.2011;-1.8443,.7478,-1.0106;-.4843,.9372,-.3185;.4131,1.8427,-1.2098;-4.6426,-.3446,-1.2991;-3.8515,.9826,1.3697;-2.726,-1.7968,.6164;.2413,-.3958,-.0815;.5052,-1.2643,-1.1473;.6791,-.7581,1.1926;1.1788,-2.4667,-.9523;1.3569,-1.9567,1.4096;2.9384,1.5597,-1.0817;1.5932,-2.79,.3305;3.2058,2.4543,.7943;-2.2234,1.739,-1.2893;-1.7103,.1946,-1.9461;-.0579,2.8231,-1.3019;.5324,1.4096,-2.2028;-5.5211,-.7976,-.829;-4.3328,-.9989,-2.1203;-4.956,.6106,-1.7323;-4.6894,.5161,1.8976;-4.1877,1.9554,.998;-3.0417,1.1627,2.0792;-3.5956,-2.331,1.0131;-1.9907,-1.7053,1.4184;-2.2806,-2.4142,-.1689;.0688,2.0696,1.1907;.1775,-1.015,-2.1504;.4718,-.1056,2.0297;1.3816,-3.1467,-1.7701;1.6961,-2.2465,2.3962;3.0627,1.0493,-2.024;3.6705,2.8217,1.6962; 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 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:-3.2523,-.1095,-.0394;2.2489,-3.9595,.5308;-.7451,1.6198,.9056;1.7455,2.0144,-.6477;1.9056,2.5881,.5755;3.8869,1.8318,-.2011;-1.8443,.7478,-1.0106;-.4843,.9372,-.3185;.4131,1.8427,-1.2098;-4.6426,-.3446,-1.2991;-3.8515,.9826,1.3697;-2.726,-1.7968,.6164;.2413,-.3958,-.0815;.5052,-1.2643,-1.1473;.6791,-.7581,1.1926;1.1788,-2.4667,-.9523;1.3569,-1.9567,1.4096;2.9384,1.5597,-1.0817;1.5932,-2.79,.3305;3.2058,2.4543,.7943;-2.2234,1.739,-1.2893;-1.7103,.1946,-1.9461;-.0579,2.8231,-1.3019;.5324,1.4096,-2.2028;-5.5211,-.7976,-.829;-4.3328,-.9989,-2.1203;-4.956,.6106,-1.7323;-4.6894,.5161,1.8976;-4.1877,1.9554,.998;-3.0417,1.1627,2.0792;-3.5956,-2.331,1.0131;-1.9907,-1.7053,1.4184;-2.2806,-2.4142,-.1689;.0688,2.0696,1.1907;.1775,-1.015,-2.1504;.4718,-.1056,2.0297;1.3816,-3.1467,-1.7701;1.6961,-2.2465,2.3962;3.0627,1.0493,-2.024;3.6705,2.8217,1.6962; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF48/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 CONF48 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 1766.7984228722 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 -0.0445155531 0.000000 6.738771 0.000000 3.188887 6.343000 0.000000 5.464337 6.109877 2.961721 0.000000 5.853058 6.556792 2.841286 1.360426 0.000000 7.400122 6.062828 4.767108 2.195010 2.258477 0.000000 1.913234 6.425664 2.374895 3.823994 4.468078 5.888664 0.000000 2.972351 5.671874 1.425576 2.498218 3.039122 4.463344 1.537638 0.000000 4.314590 6.329806 2.422014 1.456358 2.443451 3.617300 2.516796 1.555568 0.000000 1.890811 7.994310 4.889758 6.840892 7.415759 8.870966 3.017808 4.460478 5.509291 0.000000 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2.132009 3.866658 3.923511 3.362937 5.466064 3.753685 2.251374 3.937874 2.451017 5.853836 4.510419 5.400951 6.512882 6.147412 5.744118 5.096556 4.232422 3.453484 4.548602 0.000000 4.260236 4.500879 2.391954 3.644915 3.380336 4.515871 3.916082 2.741466 3.780753 6.106948 4.506687 3.883742 2.143513 3.381858 1.081467 3.868724 2.143560 4.305618 3.369139 3.943920 4.656374 4.545112 4.467359 4.495930 6.675749 6.411281 6.642767 5.200172 5.198320 3.735670 4.746455 2.999339 4.211793 2.365987 4.287963 0.000000 5.804513 2.589859 5.865271 5.294279 6.218038 5.789905 5.113704 4.718789 5.113312 6.660621 7.368487 4.938642 3.423300 2.167756 3.869925 1.082755 3.395169 5.004743 2.141175 6.424575 6.090673 4.555738 6.158715 4.654849 7.351933 6.114707 7.367721 7.982835 8.044285 7.276906 5.760524 4.859685 4.063548 6.140017 2.477539 4.951238 0.000000 5.914821 2.592235 4.809336 5.236711 5.170340 5.308296 5.753787 4.718027 5.601013 7.579651 6.500489 4.788010 3.417687 3.865074 2.167538 3.395298 1.082748 5.303403 2.138461 5.190708 6.695429 6.034679 6.515610 5.989283 8.036724 7.635621 8.334125 6.975339 7.364077 5.845474 5.470063 3.852400 4.735163 4.767631 4.949095 2.493354 4.274031 0.000000 6.720139 5.681375 4.838160 2.135609 3.234860 2.148134 5.019618 3.937376 2.883223 7.863849 7.702478 6.970039 3.717782 3.558440 4.392646 4.130374 4.871934 1.078881 4.737509 3.152374 5.381253 4.849499 3.661445 2.562057 8.861215 7.674484 8.036002 8.703990 7.907103 7.356156 8.061184 6.706304 6.632434 4.509900 3.549912 4.947700 4.527337 5.680530 0.000000 7.715546 7.025988 4.644149 3.138652 2.103761 2.150979 6.483928 4.987331 4.473781 9.386488 7.750492 7.963211 5.027157 5.899198 4.692333 6.417972 5.316813 3.137740 6.137784 1.079116 6.695047 7.008615 4.784337 5.200403 10.196225 9.654871 9.542618 8.674430 7.936640 6.924816 8.933813 7.253949 8.143113 3.713995 6.458957 4.348865 7.271616 5.484101 4.165476 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:-3.1509,-.2528,-.032;1.852,4.2583,-.2119;-.4405,-1.5979,-1.0387;2.0581,-1.8018,.5383;2.303,-2.2634,-.7177;4.1676,-1.333,.1532;-1.6631,-1.0027,.9084;-.2809,-.9782,.2352;.7071,-1.8313,1.0814;-4.5766,-.2762,1.2098;-3.5944,-1.3052,-1.5264;-2.8235,1.5279,-.5575;.2816,.4455,.1073;.4239,1.261,1.2363;.6897,.9477,-1.1286;.95,2.5461,1.1401;1.2207,2.2312,-1.2469;3.1813,-1.2399,1.0292;1.3397,3.0075,-.1077;3.5804,-1.9598,-.8978;-1.9234,-2.0495,1.1093;-1.6097,-.5058,1.8827;.3568,-2.865,1.0948;.7596,-1.459,2.1043;-5.4969,.1009,.7528;-4.3594,.3501,2.081;-4.7782,-1.2905,1.5687;-4.4753,-.9057,-2.0392;-3.8157,-2.3352,-1.2305;-2.7591,-1.336,-2.2285;-3.7457,1.9812,-.9354;-2.0715,1.5825,-1.3474;-2.4668,2.1365,.2783;.4257,-1.9256,-1.3362;.1151,.9032,2.2122;.5743,.3365,-2.0133;1.0578,3.1852,2.0074;1.5358,2.6292,-2.2033;3.23,-.7869,2.0072;4.0985,-2.2035,-1.8125; 0.3884846 0.2492240 0.1789975 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= 8.96D-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 -1174.69177324522 -1174.69177325 1 1.170525823517e+03 -6.288165871662e+03 2.176194367580e+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. 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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 1.382878 -0.168167 -0.189483 0.183929 -0.190421 -0.135451 -0.699219 0.629660 -0.527126 -0.781122 -0.829946 -0.884737 0.758287 -0.629433 -0.845443 0.199420 0.023340 -0.100321 -0.479750 -0.033139 0.182587 0.155242 0.196384 0.152445 0.161436 0.156443 0.159607 0.159528 0.167211 0.190449 0.165803 0.188288 0.174412 0.287295 0.120602 0.142902 0.135397 0.137148 0.141837 0.141226 -0.00000 -1.4838 -0.9899 2.3413 2.9434 -143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138 -10.6982 -4.6280 15.3262 -2.7334 -1.7758 -2.1138 -56.5098 -26.5205 -0.3656 -9.9973 6.5117 -19.1307 36.5204 11.9447 11.8272 9.6379 -5480.0309 -2848.3419 -846.2540 50.0128 -26.7754 -20.2015 7.4193 -9.1942 2.3039 -1319.1818 -942.3712 -545.7070 24.0547 -24.0950 -6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 PAULAPLA 2021-07-28T00:00:00.000 0 Wavefunction simeconazole CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6917732 RMSD=2.329e-09 Dipole=-0.6055718,0.2512803,-0.9545253 Quadrupole=-8.4286678,-3.1426748,11.5713426,1.5387985,0.9544459,-0.356262 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.2522677256 -0.1094891976 -0.0394199412 0 2.2489099534 -3.9595456513 0.5307927299 0 -0.7451497882 1.6197731998 0.905574498 0 1.7455277477 2.0144342979 -0.6476675692 0 1.9055632018 2.5880985222 0.575465997 0 3.8868634874 1.8317631585 -0.2011452204 0 -1.8442955359 0.7477886389 -1.0105801367 0 -0.4843426288 0.9372079192 -0.3184975483 0 0.4130655551 1.842722634 -1.2098406737 0 -4.6425988401 -0.3446444621 -1.2991220158 0 -3.851498838 0.9825880681 1.3697216445 0 -2.7260396262 -1.7967798889 0.6163738182 0 0.2413018465 -0.3957875938 -0.0815320708 0 0.5051957944 -1.2643428611 -1.147267255 0 0.6790519059 -0.7581488458 1.1925811333 0 1.1788391569 -2.4667147873 -0.9522716281 0 1.3569353349 -1.9567476549 1.4095776571 0 2.9384038635 1.5596860018 -1.081686971 0 1.5931529926 -2.7900436108 0.3304911921 0 3.2057623328 2.4543456863 0.7942566097 0 -2.2233613334 1.7389751784 -1.2892868704 0 -1.710263519 0.1946406036 -1.9460584737 0 -0.0579172436 2.8231182835 -1.3018592712 0 0.5323963068 1.4095754853 -2.2027787317 0 -5.5211195097 -0.7976310261 -0.8290034798 0 -4.332800549 -0.9988956942 -2.1203342708 0 -4.9560188705 0.6105622653 -1.7323113997 0 -4.6894359631 0.516092506 1.8976384447 0 -4.1877120002 1.9553654338 0.9980316977 0 -3.0416833865 1.1626882627 2.0792150997 0 -3.5955680628 -2.3309590023 1.0130694389 0 -1.9906586551 -1.7052590785 1.4184126408 0 -2.2806433232 -2.4142494775 -0.1688560357 0 0.0687960278 2.069625014 1.1907171867 0 0.1774898641 -1.0150434543 -2.1503589525 0 0.4717501109 -0.1056035143 2.0297077217 0 1.381575745 -3.1466666469 -1.7701483853 0 1.6960764685 -2.2465253274 2.3961658013 0 3.0626923726 1.049303184 -2.0240491949 0 3.6705496083 2.8216966732 1.6962087196 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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF48/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 CONF48 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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0.3884846 0.2492240 0.1789975 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= 8.96D-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 -1174.69177324522 -1174.69177325 1 1.170525823517e+03 -6.288165871662e+03 2.176194367580e+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 5.1875 239.01 0.0099 0.000 77 80 0.28891 77 81 -0.18423 78 79 0.59400 -1174.50113612 2 Singlet-A 5.6679 218.75 0.0081 0.000 78 80 0.37770 78 81 0.59036 3 Singlet-A 5.8269 212.78 0.0197 0.000 76 79 -0.25628 77 79 -0.31851 78 79 0.15025 78 80 0.44893 78 81 -0.30006 4 Singlet-A 5.8866 210.62 0.0017 0.000 75 79 0.12343 76 79 0.62734 77 79 -0.23598 78 80 0.13379 5 Singlet-A 5.9052 209.96 0.0037 0.000 78 82 0.68464 6 Singlet-A 6.0766 204.03 0.0053 0.000 73 80 0.15899 73 81 0.23680 74 80 0.32771 74 81 0.48724 74 82 0.15772 7 Singlet-A 6.1597 201.28 0.0100 0.000 75 79 -0.17874 75 80 0.11983 76 80 0.55600 76 81 -0.29931 77 79 -0.16898 8 Singlet-A 6.1998 199.98 0.0086 0.000 75 79 0.52690 76 81 -0.21490 77 79 0.11768 77 80 -0.26240 77 81 -0.22619 9 Singlet-A 6.2141 199.52 0.0021 0.000 75 79 0.33644 77 80 0.33949 77 81 0.48898 10 Singlet-A 6.2867 197.22 0.0502 0.000 75 80 0.15235 75 81 0.19090 76 80 0.32687 76 81 0.52772 PT31198.700S 2021-07-28T20:19:38.000 -66.08025 -24.69507 -19.12714 -14.41974 -14.35843 -14.32029 -10.26948 -10.26116 -10.25588 -10.24189 -10.23620 -10.19913 -10.19722 -10.19602 -10.19313 -10.19206 -10.16574 -10.14568 -10.14162 -10.13727 -5.25311 -3.61158 -3.61109 -3.61078 -1.23354 -1.10233 -1.03904 -0.92537 -0.88352 -0.86423 -0.80532 -0.77365 -0.75616 -0.73106 -0.70536 -0.67901 -0.67464 -0.64968 -0.64667 -0.63966 -0.61951 -0.59502 -0.56263 -0.55769 -0.54158 -0.50731 -0.50658 -0.49191 -0.47683 -0.47194 -0.46228 -0.45834 -0.44813 -0.44359 -0.44003 -0.42848 -0.42153 -0.41484 -0.41209 -0.40521 -0.40174 -0.39231 -0.38635 -0.38383 -0.37868 -0.37265 -0.36946 -0.36105 -0.33980 -0.31634 -0.30565 -0.30029 -0.29887 -0.29764 -0.29306 -0.28114 -0.27744 -0.25869 -0.03693 -0.02616 -0.02492 -0.01697 -0.00112 0.00631 0.00930 0.01740 0.02223 0.02316 0.02558 0.02946 0.03259 0.04304 0.04494 0.04944 0.05149 0.05547 0.05900 0.06488 0.06712 0.06997 0.07382 0.07724 0.08069 0.08571 0.09024 0.09189 0.09472 0.09744 0.10124 0.10475 0.10558 0.10781 0.11193 0.11509 0.11662 0.12273 0.12541 0.12699 0.13350 0.13611 0.13970 0.14145 0.14774 0.14921 0.15050 0.15247 0.15381 0.15738 0.15925 0.16358 0.16789 0.16998 0.17232 0.17531 0.17818 0.17846 0.18364 0.18760 0.18939 0.19255 0.19664 0.19945 0.20055 0.20388 0.20693 0.20983 0.21143 0.21341 0.21591 0.22049 0.22332 0.22706 0.23106 0.23317 0.23453 0.23805 0.24085 0.24248 0.24683 0.24985 0.25279 0.25671 0.25836 0.26151 0.26512 0.26915 0.27318 0.27576 0.28269 0.28962 0.29047 0.29644 0.30077 0.30745 0.30938 0.31133 0.32077 0.32416 0.32608 0.32917 0.33148 0.34083 0.34205 0.34546 0.34914 0.35644 0.36008 0.36095 0.37301 0.38143 0.38319 0.38397 0.39432 0.39780 0.40458 0.40510 0.41150 0.42201 0.42765 0.43311 0.44456 0.44928 0.45662 0.46162 0.47226 0.49259 0.49727 0.51765 0.52147 0.52981 0.53767 0.54357 0.55093 0.55821 0.55990 0.56860 0.57021 0.57505 0.58461 0.58939 0.59362 0.59933 0.60518 0.61137 0.61507 0.62368 0.62419 0.63209 0.63795 0.64400 0.64848 0.65038 0.65408 0.65778 0.66055 0.66728 0.67112 0.67535 0.68141 0.68960 0.69415 0.70223 0.70800 0.71802 0.72031 0.72426 0.72660 0.73294 0.73645 0.74195 0.74950 0.75081 0.76103 0.76467 0.77096 0.77589 0.77951 0.78783 0.79024 0.80288 0.81178 0.82486 0.83221 0.83903 0.84422 0.84546 0.85403 0.86035 0.86594 0.86944 0.87854 0.88609 0.89079 0.89867 0.90680 0.90784 0.91574 0.93387 0.93998 0.94562 0.96340 0.96880 0.97423 0.99153 0.99954 1.00966 1.01290 1.03140 1.03402 1.04238 1.04945 1.06299 1.07671 1.08396 1.08956 1.10533 1.11105 1.12024 1.12622 1.14382 1.16027 1.16575 1.17755 1.19160 1.19420 1.20099 1.20401 1.23857 1.25348 1.25633 1.27168 1.27860 1.28504 1.29880 1.30630 1.32969 1.34412 1.35732 1.38046 1.40857 1.41471 1.43435 1.45077 1.45393 1.46035 1.46420 1.47738 1.48131 1.49281 1.50204 1.51429 1.51523 1.52319 1.52705 1.53140 1.54774 1.55154 1.56074 1.56360 1.56986 1.58517 1.59070 1.59536 1.60546 1.61130 1.61760 1.62299 1.62921 1.63249 1.64237 1.64562 1.65365 1.66642 1.67134 1.67918 1.68445 1.70362 1.71323 1.71776 1.72452 1.72683 1.73700 1.74340 1.75690 1.75872 1.76484 1.77184 1.77755 1.78215 1.79265 1.79949 1.81224 1.82744 1.83176 1.83533 1.84228 1.84729 1.85553 1.85957 1.88375 1.90280 1.90820 1.92211 1.93355 1.94913 1.94965 1.95984 1.96333 1.97997 1.99749 2.00690 2.00992 2.03691 2.04656 2.07252 2.07509 2.08184 2.09042 2.09750 2.10235 2.11089 2.14927 2.16442 2.17029 2.17707 2.20139 2.21133 2.21282 2.22284 2.22587 2.25692 2.26650 2.28151 2.29504 2.30502 2.32480 2.32618 2.33844 2.35007 2.36145 2.37936 2.41018 2.43232 2.43428 2.44139 2.45530 2.46136 2.46847 2.47987 2.49838 2.51106 2.52160 2.53228 2.53523 2.54428 2.56013 2.56218 2.57233 2.57823 2.58782 2.59439 2.61278 2.61466 2.62147 2.62757 2.64615 2.66688 2.67771 2.69031 2.69429 2.69992 2.71455 2.71766 2.73074 2.73497 2.75073 2.76892 2.77216 2.78743 2.79626 2.80974 2.82327 2.84008 2.85066 2.85246 2.86242 2.87433 2.88678 2.90435 2.90905 2.91873 2.93745 2.94920 2.95837 2.96429 2.99792 3.01128 3.01789 3.03960 3.04773 3.07936 3.09956 3.12018 3.13092 3.14157 3.14780 3.16430 3.19958 3.21723 3.23423 3.25017 3.31550 3.32383 3.33593 3.36095 3.40371 3.42562 3.49893 3.54082 3.55002 3.56094 3.61402 3.66144 3.68191 3.69576 3.74242 3.74686 3.75424 3.77653 3.78222 3.78502 3.78879 3.79443 3.80939 3.82198 3.83074 3.87242 3.90111 3.92850 3.94289 3.97969 3.98773 4.01121 4.11130 4.11601 4.14257 4.16872 4.19013 4.24038 4.33678 4.46314 4.65470 4.80499 4.83979 4.87693 5.07282 5.19448 5.42322 5.49932 5.71056 5.88267 6.34412 6.44121 6.73334 11.55928 11.57795 11.60739 23.59758 23.77072 23.86371 23.89576 23.93086 23.94462 23.95350 23.97167 23.97377 23.98488 23.99839 24.06925 24.09497 24.18099 35.47104 35.52710 35.67054 49.99537 66.79928 141.32748 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 1.382878 -0.168167 -0.189483 0.183929 -0.190421 -0.135451 -0.699219 0.629660 -0.527126 -0.781122 -0.829946 -0.884737 0.758287 -0.629433 -0.845443 0.199420 0.023340 -0.100321 -0.479750 -0.033139 0.182587 0.155242 0.196384 0.152445 0.161436 0.156443 0.159607 0.159528 0.167211 0.190449 0.165803 0.188288 0.174412 0.287295 0.120602 0.142902 0.135397 0.137148 0.141837 0.141226 -0.00000 -1.4838 -0.9899 2.3413 2.9434 -143.4048 -137.3347 -117.3805 -2.7334 -1.7758 -2.1138 -10.6982 -4.6280 15.3262 -2.7334 -1.7758 -2.1138 -56.5098 -26.5205 -0.3656 -9.9973 6.5117 -19.1307 36.5204 11.9447 11.8272 9.6379 -5480.0309 -2848.3419 -846.2540 50.0128 -26.7754 -20.2015 7.4193 -9.1942 2.3039 -1319.1818 -942.3712 -545.7070 24.0547 -24.0950 -6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 PAULAPLA 2021-07-28T00:00:00.000 0 Electronic spectrum simeconazole CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6917732 RMSD=2.225e-09 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.2522677256 -0.1094891976 -0.0394199412 0 2.2489099534 -3.9595456513 0.5307927299 0 -0.7451497882 1.6197731998 0.905574498 0 1.7455277477 2.0144342979 -0.6476675692 0 1.9055632018 2.5880985222 0.575465997 0 3.8868634874 1.8317631585 -0.2011452204 0 -1.8442955359 0.7477886389 -1.0105801367 0 -0.4843426288 0.9372079192 -0.3184975483 0 0.4130655551 1.842722634 -1.2098406737 0 -4.6425988401 -0.3446444621 -1.2991220158 0 -3.851498838 0.9825880681 1.3697216445 0 -2.7260396262 -1.7967798889 0.6163738182 0 0.2413018465 -0.3957875938 -0.0815320708 0 0.5051957944 -1.2643428611 -1.147267255 0 0.6790519059 -0.7581488458 1.1925811333 0 1.1788391569 -2.4667147873 -0.9522716281 0 1.3569353349 -1.9567476549 1.4095776571 0 2.9384038635 1.5596860018 -1.081686971 0 1.5931529926 -2.7900436108 0.3304911921 0 3.2057623328 2.4543456863 0.7942566097 0 -2.2233613334 1.7389751784 -1.2892868704 0 -1.710263519 0.1946406036 -1.9460584737 0 -0.0579172436 2.8231182835 -1.3018592712 0 0.5323963068 1.4095754853 -2.2027787317 0 -5.5211195097 -0.7976310261 -0.8290034798 0 -4.332800549 -0.9988956942 -2.1203342708 0 -4.9560188705 0.6105622653 -1.7323113997 0 -4.6894359631 0.516092506 1.8976384447 0 -4.1877120002 1.9553654338 0.9980316977 0 -3.0416833865 1.1626882627 2.0792150997 0 -3.5955680628 -2.3309590023 1.0130694389 0 -1.9906586551 -1.7052590785 1.4184126408 0 -2.2806433232 -2.4142494775 -0.1688560357 0 0.0687960278 2.069625014 1.1907171867 0 0.1774898641 -1.0150434543 -2.1503589525 0 0.4717501109 -0.1056035143 2.0297077217 0 1.381575745 -3.1466666469 -1.7701483853 0 1.6960764685 -2.2465253274 2.3961658013 0 3.0626923726 1.049303184 -2.0240491949 0 3.6705496083 2.8216966732 1.6962087196 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:-3.2523,-.1095,-.0394;2.2489,-3.9595,.5308;-.7451,1.6198,.9056;1.7455,2.0144,-.6477;1.9056,2.5881,.5755;3.8869,1.8318,-.2011;-1.8443,.7478,-1.0106;-.4843,.9372,-.3185;.4131,1.8427,-1.2098;-4.6426,-.3446,-1.2991;-3.8515,.9826,1.3697;-2.726,-1.7968,.6164;.2413,-.3958,-.0815;.5052,-1.2643,-1.1473;.6791,-.7581,1.1926;1.1788,-2.4667,-.9523;1.3569,-1.9567,1.4096;2.9384,1.5597,-1.0817;1.5932,-2.79,.3305;3.2058,2.4543,.7943;-2.2234,1.739,-1.2893;-1.7103,.1946,-1.9461;-.0579,2.8231,-1.3019;.5324,1.4096,-2.2028;-5.5211,-.7976,-.829;-4.3328,-.9989,-2.1203;-4.956,.6106,-1.7323;-4.6894,.5161,1.8976;-4.1877,1.9554,.998;-3.0417,1.1627,2.0792;-3.5956,-2.331,1.0131;-1.9907,-1.7053,1.4184;-2.2806,-2.4142,-.1689;.0688,2.0696,1.1907;.1775,-1.015,-2.1504;.4718,-.1056,2.0297;1.3816,-3.1467,-1.7701;1.6961,-2.2465,2.3962;3.0627,1.0493,-2.024;3.6705,2.8217,1.6962; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF48/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 CONF48 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 1766.7984228722 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 -0.0445155531 0.000000 6.738771 0.000000 3.188887 6.343000 0.000000 5.464337 6.109877 2.961721 0.000000 5.853058 6.556792 2.841286 1.360426 0.000000 7.400122 6.062828 4.767108 2.195010 2.258477 0.000000 1.913234 6.425664 2.374895 3.823994 4.468078 5.888664 0.000000 2.972351 5.671874 1.425576 2.498218 3.039122 4.463344 1.537638 0.000000 4.314590 6.329806 2.422014 1.456358 2.443451 3.617300 2.516796 1.555568 0.000000 1.890811 7.994310 4.889758 6.840892 7.415759 8.870966 3.017808 4.460478 5.509291 0.000000 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0.3884846 0.2492240 0.1789975 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= 1.11D-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 -1174.69732575190 -1174.75698397660 -0.059658224701 -1174.75695295407 0.000031022532 -1174.75729113289 -0.000338178816 -1174.75733105416 -0.000039921276 -1174.75733822208 -0.000007167922 -1174.75733897824 -0.000000756158 -1174.75733903565 -0.000000057407 -1174.75733904139 -0.000000005740 -1174.75733904203 -0.000000000640 -1174.75733904207 -0.000000000040 -1174.75733904 11 1.170247643213e+03 -6.288322183320e+03 2.176563293747e+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. 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0.53180 0.53264 0.54025 0.54185 0.54344 0.54966 0.55190 0.55569 0.56169 0.56356 0.57007 0.57466 0.57713 0.58060 0.58231 0.58411 0.58494 0.59261 0.59457 0.60075 0.60579 0.61001 0.61559 0.61693 0.62123 0.62553 0.62992 0.63665 0.64184 0.64665 0.65004 0.65223 0.66052 0.66324 0.66655 0.67489 0.67835 0.68462 0.69072 0.69320 0.69503 0.69909 0.70522 0.71029 0.71629 0.71691 0.72093 0.72366 0.73509 0.73736 0.73960 0.74381 0.74924 0.75387 0.76094 0.76725 0.77200 0.77857 0.78184 0.78324 0.78647 0.79194 0.79580 0.80370 0.80472 0.80998 0.81341 0.82325 0.82715 0.82808 0.83733 0.84505 0.85012 0.85368 0.86515 0.86916 0.87244 0.88778 0.88891 0.88957 0.89517 0.90042 0.91067 0.91494 0.92058 0.92358 0.92954 0.93640 0.93887 0.94574 0.95111 0.95343 0.95833 0.96098 0.96387 0.97619 0.98297 0.98333 0.99678 0.99765 0.99939 1.00622 1.01123 1.01758 1.02406 1.02656 1.03284 1.04642 1.05173 1.05627 1.06226 1.06669 1.06950 1.07537 1.07933 1.08301 1.09060 1.09486 1.09857 1.11095 1.11559 1.12167 1.12779 1.13290 1.14197 1.14357 1.15243 1.16079 1.16578 1.16965 1.17173 1.18051 1.18370 1.18820 1.19692 1.19870 1.20155 1.20536 1.20817 1.21274 1.21660 1.22190 1.22493 1.23073 1.23500 1.23696 1.24068 1.24461 1.25054 1.25540 1.25891 1.26416 1.26667 1.27189 1.28144 1.28523 1.28916 1.29489 1.30116 1.30321 1.30444 1.30843 1.31668 1.32432 1.32743 1.33035 1.33522 1.33844 1.34505 1.34678 1.35342 1.35879 1.36121 1.36951 1.37476 1.37683 1.38798 1.39241 1.39656 1.40036 1.40705 1.41028 1.42090 1.42240 1.43311 1.43918 1.44285 1.44469 1.45334 1.46083 1.46356 1.46727 1.47362 1.48241 1.48603 1.49118 1.49925 1.50640 1.51173 1.51471 1.51580 1.53300 1.53568 1.54215 1.55157 1.55387 1.55776 1.56585 1.57418 1.57537 1.58215 1.58662 1.58817 1.59611 1.60212 1.60821 1.61319 1.62328 1.63351 1.63909 1.64110 1.65336 1.67056 1.67416 1.68457 1.69011 1.69324 1.69674 1.71587 1.71897 1.72474 1.73152 1.74327 1.75362 1.76657 1.77155 1.78021 1.78368 1.78964 1.80145 1.81314 1.82760 1.83305 1.84342 1.85324 1.87020 1.88236 1.89130 1.89668 1.89720 1.91003 1.92283 1.93307 1.93704 1.94243 1.95747 1.96321 1.98706 1.99446 2.00639 2.01759 2.02949 2.03223 2.03578 2.03825 2.04506 2.05409 2.05963 2.06473 2.08434 2.09071 2.09416 2.11079 2.12728 2.12775 2.13491 2.14015 2.14725 2.15365 2.16523 2.17939 2.19135 2.20368 2.21350 2.21888 2.22114 2.23312 2.23780 2.24841 2.25716 2.26938 2.27580 2.29298 2.30094 2.31549 2.32422 2.34941 2.36494 2.37039 2.38856 2.39685 2.40282 2.40765 2.41419 2.42561 2.44798 2.46420 2.49043 2.50138 2.51456 2.52612 2.55705 2.56368 2.58430 2.58978 2.60568 2.62335 2.62787 2.64524 2.67092 2.68910 2.72536 2.73310 2.73997 2.76912 2.77035 2.78166 2.79079 2.79543 2.81298 2.81974 2.82826 2.83611 2.84492 2.85212 2.85618 2.86097 2.87454 2.87996 2.88620 2.89049 2.90351 2.90532 2.92056 2.92610 2.93130 2.93696 2.95179 2.95784 2.96284 2.97578 2.98162 2.99530 3.00321 3.01255 3.01504 3.02734 3.02878 3.03688 3.04128 3.05333 3.07183 3.07462 3.09083 3.10185 3.11241 3.11724 3.11993 3.12596 3.13197 3.14218 3.14474 3.14875 3.15618 3.16339 3.16708 3.18002 3.18090 3.18572 3.18766 3.20016 3.20486 3.20645 3.21789 3.22272 3.23242 3.24642 3.24994 3.25763 3.27335 3.27918 3.28542 3.29295 3.29797 3.30159 3.31028 3.31474 3.32869 3.33257 3.35416 3.35898 3.36962 3.38053 3.38184 3.38796 3.39627 3.40039 3.41322 3.41600 3.42006 3.42770 3.43153 3.44006 3.44968 3.46109 3.47086 3.48184 3.49941 3.50311 3.51533 3.52268 3.52928 3.53197 3.54307 3.55401 3.55902 3.57586 3.58766 3.60209 3.62308 3.63461 3.64237 3.64643 3.65512 3.66540 3.68625 3.69765 3.71056 3.71635 3.73108 3.73811 3.74477 3.75530 3.76223 3.77216 3.77639 3.79821 3.80542 3.82018 3.83311 3.84144 3.85018 3.86086 3.86733 3.89293 3.89996 3.91839 3.92567 3.93390 3.94082 3.94451 3.95566 3.97005 3.99131 3.99747 4.01578 4.03099 4.03904 4.04929 4.05044 4.06177 4.07710 4.08376 4.10384 4.13390 4.15368 4.16543 4.17968 4.18475 4.19746 4.20955 4.22737 4.23855 4.24325 4.26332 4.27394 4.29008 4.29641 4.30535 4.31212 4.31964 4.33754 4.34185 4.34926 4.35188 4.35911 4.37122 4.37470 4.38237 4.39081 4.39993 4.40264 4.40817 4.41513 4.41904 4.43436 4.43467 4.44596 4.44945 4.46442 4.46697 4.47515 4.48207 4.48491 4.49143 4.49771 4.50222 4.51255 4.51639 4.52229 4.52967 4.54890 4.55881 4.57027 4.58327 4.60033 4.60785 4.62229 4.62664 4.64074 4.65876 4.67057 4.67300 4.68093 4.69258 4.71228 4.71869 4.73138 4.73521 4.74487 4.75172 4.77925 4.78962 4.82975 4.84216 4.85668 4.86340 4.88072 4.90228 4.93382 4.94822 4.95459 4.96909 5.01760 5.02178 5.03330 5.04827 5.07521 5.10772 5.12097 5.13517 5.15756 5.19700 5.22072 5.23088 5.25985 5.29119 5.32019 5.36750 5.37676 5.41586 5.46032 5.50968 5.53722 5.56463 5.60368 5.63792 5.69442 5.70399 5.72802 5.73058 5.73491 5.74465 5.75732 5.77201 5.79331 5.80496 5.83869 5.84757 5.85767 5.89170 5.91367 5.97117 6.01629 6.03712 6.08570 6.14890 6.17150 6.23099 6.33155 6.39694 6.45887 6.48176 6.54053 6.63003 6.66096 6.67536 6.75206 6.75678 6.84484 6.87646 6.93151 7.10384 7.14004 7.15793 7.18051 7.18996 7.20810 7.21535 7.22381 7.23879 7.25500 7.26048 7.26386 7.28100 7.28775 7.28998 7.30701 7.31743 7.33681 7.34479 7.36262 7.37273 7.40168 7.41533 7.42051 7.45415 7.45926 7.47057 7.47649 7.49917 7.52149 7.53144 7.53557 7.56908 7.59205 7.60595 7.62324 7.62762 7.63728 7.69379 7.72091 7.73987 7.76336 7.80144 7.84529 7.85383 7.87324 7.90665 7.91453 7.91711 7.92553 7.94519 7.94782 7.95912 7.97240 7.98571 8.01044 8.02476 8.06198 8.08809 8.13243 8.14056 8.24840 8.27882 8.28804 8.33240 8.37660 8.42676 8.48022 8.64735 8.72858 8.81197 8.95355 9.38068 10.17436 10.44655 10.49513 10.53599 10.54478 10.57753 10.66541 10.70232 10.77734 10.90764 10.98522 11.08447 11.27270 11.47364 11.97726 11.99421 12.01597 12.28837 14.50224 14.57388 14.59843 14.89743 15.14569 19.33301 19.35543 19.39027 19.48411 19.74755 24.10614 24.18512 24.19841 24.23746 24.33211 24.45411 24.46231 24.97689 24.98341 24.98989 25.14873 25.38912 25.41758 25.80827 36.16971 36.20099 36.33138 50.33158 67.03188 141.93765 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 1.014553 -0.534509 -0.763154 -0.146551 -0.687377 -0.863555 -0.376220 0.734557 -0.010743 -0.756292 -0.787682 -0.822686 1.513526 -0.502775 -0.374137 -0.308237 -0.545819 0.409123 -0.050441 0.496668 0.141988 0.153653 0.152988 0.157997 0.146358 0.156077 0.158586 0.153227 0.159342 0.182379 0.159136 0.195682 0.166056 0.296138 0.136422 0.154180 0.150048 0.151335 0.206085 0.184073 -0.00000 -1.4731 -0.9237 2.2597 2.8512 -142.5422 -136.3207 -117.3619 -2.4783 -1.6691 -2.0490 -10.4673 -4.2458 14.7131 -2.4783 -1.6691 -2.0490 -54.4056 -23.4000 -0.5786 -8.6838 6.7539 -18.5617 35.5497 11.3142 11.0217 9.1926 -5455.5764 -2822.1585 -847.5768 52.0145 -27.8766 -14.4126 6.2592 -8.5444 2.1174 -1312.0329 -939.8144 -545.7587 24.3900 -23.3315 -6.3304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 PAULAPLA 2021-07-28T00:00:00.000 0 Single Point simeconazole CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.757339 RMSD=9.589e-09 Dipole=-0.5989907,0.2282244,-0.9205655 Quadrupole=-8.2069286,-2.9038059,11.1107345,1.3360309,0.8988336,-0.3707842 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.2522677256 -0.1094891976 -0.0394199412 0 2.2489099534 -3.9595456513 0.5307927299 0 -0.7451497882 1.6197731998 0.905574498 0 1.7455277477 2.0144342979 -0.6476675692 0 1.9055632018 2.5880985222 0.575465997 0 3.8868634874 1.8317631585 -0.2011452204 0 -1.8442955359 0.7477886389 -1.0105801367 0 -0.4843426288 0.9372079192 -0.3184975483 0 0.4130655551 1.842722634 -1.2098406737 0 -4.6425988401 -0.3446444621 -1.2991220158 0 -3.851498838 0.9825880681 1.3697216445 0 -2.7260396262 -1.7967798889 0.6163738182 0 0.2413018465 -0.3957875938 -0.0815320708 0 0.5051957944 -1.2643428611 -1.147267255 0 0.6790519059 -0.7581488458 1.1925811333 0 1.1788391569 -2.4667147873 -0.9522716281 0 1.3569353349 -1.9567476549 1.4095776571 0 2.9384038635 1.5596860018 -1.081686971 0 1.5931529926 -2.7900436108 0.3304911921 0 3.2057623328 2.4543456863 0.7942566097 0 -2.2233613334 1.7389751784 -1.2892868704 0 -1.710263519 0.1946406036 -1.9460584737 0 -0.0579172436 2.8231182835 -1.3018592712 0 0.5323963068 1.4095754853 -2.2027787317 0 -5.5211195097 -0.7976310261 -0.8290034798 0 -4.332800549 -0.9988956942 -2.1203342708 0 -4.9560188705 0.6105622653 -1.7323113997 0 -4.6894359631 0.516092506 1.8976384447 0 -4.1877120002 1.9553654338 0.9980316977 0 -3.0416833865 1.1626882627 2.0792150997 0 -3.5955680628 -2.3309590023 1.0130694389 0 -1.9906586551 -1.7052590785 1.4184126408 0 -2.2806433232 -2.4142494775 -0.1688560357 0 0.0687960278 2.069625014 1.1907171867 0 0.1774898641 -1.0150434543 -2.1503589525 0 0.4717501109 -0.1056035143 2.0297077217 0 1.381575745 -3.1466666469 -1.7701483853 0 1.6960764685 -2.2465253274 2.3961658013 0 3.0626923726 1.049303184 -2.0240491949 0 3.6705496083 2.8216966732 1.6962087196