Gaussian 16 GINC-AMBITE PAULAPLA Optimization flusilazole CONF8 gas EM64L-G16RevC.01 16-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.568,.3432,.7916;4.8512,-.3975,-1.6403;-3.7618,-4.7217,.5243;-.4893,2.7741,-.5361;-.0982,3.5329,.4894;.9244,4.187,-1.3934;-1.3848,1.6592,-.3354;1.1415,.0611,.0809;-1.5771,-1.2333,.6601;-.4965,.9253,2.57;1.376,-.9275,-.8771;-1.0512,-2.4378,1.136;2.2085,.8914,.4327;-2.871,-1.2572,.1389;2.6221,-1.0928,-1.4621;-1.7758,-3.6178,1.0948;3.4611,.7477,-.1422;-3.6178,-2.4253,.0878;.1371,3.1706,-1.6498;3.6466,-.2475,-1.0822;-3.0539,-3.5899,.5692;.7447,4.3696,-.0732;-1.5901,1.2217,-1.3144;-2.3337,2.0305,.0578;.0295,1.8741,2.665;-1.5032,1.0703,2.9645;-.0006,.1871,3.2018;.5749,-1.5931,-1.1767;-.0471,-2.4667,1.5439;2.0678,1.6782,1.1636;-3.327,-.3498,-.2396;2.7981,-1.8635,-2.2006;-1.3592,-4.5457,1.4633;4.2806,1.3991,.1299;-4.6206,-2.4336,-.3177;-.0074,2.6967,-2.6084;1.242,5.1416,.4933; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556873/Gau-7150.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556873/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF8/opt-b3lyp- #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 flusilazole CONF8 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 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9155 1.8727 1.8764 1.8726 1.3361 1.3358 1.3343 1.4441 1.3379 1.3142 1.3109 1.3448 1.0918 1.0922 1.3964 1.3971 1.3978 1.3952 1.089 1.0909 1.0909 1.3864 1.0838 1.3853 1.0842 1.3857 1.0831 1.3873 1.0837 1.3814 1.0818 1.3822 1.0818 1.3815 1.0816 1.3806 1.0818 1.079 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 105.6315 107.859 111.1898 109.7397 111.8631 110.3816 120.93 109.5129 129.4112 102.7722 102.5415 110.3517 109.4173 113.094 107.5369 109.0456 107.2012 121.3505 120.8026 117.729 119.8568 122.6369 117.4731 111.8468 110.4564 110.9157 107.3601 108.633 107.4593 121.6503 120.0215 118.3274 121.8107 119.9626 118.2248 121.62 120.1616 118.2153 121.8293 120.4217 117.7488 118.5299 121.2743 120.1958 118.5382 121.2661 120.1958 118.577 121.2031 120.2193 118.5269 121.285 120.1881 110.3716 123.1377 126.4906 119.0241 119.0831 121.8929 119.0597 119.1185 121.8217 114.7961 121.7595 123.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 -48.6712 69.4617 -171.1197 -165.9697 -47.8368 71.5818 72.876 -168.9911 -49.5724 -90.9872 84.9769 25.0362 -158.9998 147.9019 -36.1341 165.7472 -16.4032 51.1409 -131.0095 -72.596 105.2536 -56.6476 62.8673 -178.0961 61.1879 -179.2972 -60.2605 -176.3117 -56.7968 62.2399 176.7248 0.7205 -62.9896 177.7301 61.8051 112.1338 -7.1465 -123.0715 -0.7789 179.132 -176.3418 3.5691 -0.4564 179.2241 0.4592 -179.4479 0.0089 -179.6655 176.3457 -3.998 0.2619 179.9182 -176.1308 3.2219 -0.0244 179.3283 178.0939 -2.4189 0.1349 179.622 -177.9563 1.8655 -0.0583 179.7635 -0.2732 179.7315 -179.9351 0.0695 -0.1507 179.8434 -179.6464 0.3477 -0.1923 179.5442 -179.5572 0.1793 0.0007 179.9709 -179.8256 0.1445 -179.9581 0.0448 0.0374 -179.9598 179.995 0.0892 0.0009 -179.9049 -179.8141 0.183 0.4467 -179.5561 -179.9217 -0.0159 0.1079 -179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 926 604 1867.5849580790 37 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= 582 RedAO= T EigKep= 1.14D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.88D-07 NBFU= 580 Berny optimization. local minimum Step number 47 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00162 0.00260 0.00564 0.00619 0.01349 0.01653 0.01799 0.02032 0.02101 0.02181 0.02208 0.02218 0.02250 0.02258 0.02285 0.02297 0.02298 0.02302 0.02313 0.02320 0.02335 0.02368 0.02486 0.02614 0.02644 0.03825 0.04255 0.05243 0.05458 0.05778 0.06040 0.06330 0.06965 0.07139 0.09612 0.12043 0.12799 0.13523 0.14224 0.15190 0.15663 0.15935 0.15995 0.15997 0.16006 0.16015 0.16023 0.16045 0.16142 0.16196 0.16288 0.17391 0.19199 0.20342 0.21189 0.21250 0.21419 0.22046 0.22084 0.22471 0.23063 0.23576 0.24073 0.24516 0.25002 0.25014 0.25870 0.32583 0.34416 0.34560 0.34708 0.34721 0.34901 0.35019 0.35571 0.35643 0.35753 0.35774 0.35779 0.35794 0.36081 0.36211 0.36461 0.37196 0.39798 0.40674 0.43060 0.43115 0.43773 0.44348 0.46353 0.46671 0.47602 0.47878 0.48029 0.48510 0.48717 0.48756 0.52135 0.54902 0.55999 0.58122 0.58953 0.71583 -5.29506169e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.63620 3.55951 3.55998 3.54136 2.56032 2.55841 2.56517 2.75669 2.54967 2.50714 2.50158 2.56629 2.06415 2.06610 2.65367 2.65929 2.65303 2.65700 2.06380 2.06703 2.06616 2.63458 2.04913 2.63465 2.04951 2.63117 2.04935 2.63151 2.05176 2.61795 2.04657 2.61777 2.04641 2.61978 2.04623 2.62071 2.04643 2.03902 2.03965 1.87410 1.84605 1.91535 1.93100 1.94637 1.94682 2.11385 1.90827 2.25813 1.79077 1.79160 1.98261 1.91061 1.92693 1.87217 1.89456 1.87310 2.13087 2.09719 2.05513 2.11992 2.11094 2.05233 1.90946 1.94160 1.94249 1.87646 1.89560 1.89650 2.12195 2.09424 2.06698 2.12364 2.09487 2.06468 2.12171 2.10115 2.06032 2.12534 2.09737 2.06045 2.06583 2.12785 2.08951 2.06572 2.12837 2.08910 2.06589 2.12565 2.09164 2.06390 2.13004 2.08924 1.92883 2.14540 2.20896 2.07350 2.07386 2.13582 2.07508 2.07265 2.13545 2.00523 2.12291 2.15503 -0.87520 1.21686 -3.00801 -2.93773 -0.84567 1.21265 1.24322 -2.94790 -0.88958 -2.04727 1.09141 -0.04061 3.09806 2.13707 -1.00744 -2.20125 0.93990 2.05775 -1.08428 -0.11968 3.02148 -0.99696 1.07365 -3.09186 1.07746 -3.13512 -1.01744 -3.03691 -0.96631 1.15137 3.07835 0.01167 -1.15264 3.01680 0.99800 1.89747 -0.21628 -2.23508 -0.01095 3.12822 -3.06956 0.06962 -0.00908 3.12832 0.00498 -3.13408 0.00282 -3.13449 3.13343 -0.01362 -0.00532 3.13082 -3.12947 0.01475 0.00933 -3.12964 3.14144 0.00003 0.00027 -3.14113 -3.14110 0.00954 0.00007 -3.13248 -0.00186 3.13828 -3.13808 0.00205 -0.00038 3.14129 3.14102 -0.00048 -0.00599 3.13292 3.13304 -0.01124 -0.00028 -3.14102 3.13245 -0.00829 -3.13819 0.00550 0.00483 -3.13467 -3.14127 0.00016 0.00023 -3.14152 -3.14115 -0.00165 0.00308 -3.14061 -3.14158 0.00017 -0.00083 3.14092 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00003 0.00005 -0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00005 -0.00004 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00003 -0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00007 -0.00000 -0.00010 0.00004 -0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00000 -0.00003 0.00009 0.00007 0.00006 0.00004 -0.00010 -0.00003 -0.00006 0.00001 -0.00013 -0.00011 -0.00004 -0.00002 0.00010 0.00014 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00006 -0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00006 0.00003 -0.00007 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00000 0.00005 0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00004 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00003 -0.00001 -0.00008 -0.00001 -0.00004 -0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00011 -0.00010 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00006 -0.00002 -0.00000 -0.00039 -0.00029 -0.00034 -0.00024 -0.00043 -0.00032 0.00010 -0.00007 0.00001 -0.00017 0.00013 -0.00004 0.00004 0.00013 0.00012 0.00011 0.00020 0.00019 0.00003 0.00011 0.00011 -0.00002 0.00002 -0.00007 -0.00010 -0.00011 -0.00012 -0.00015 -0.00017 -0.00002 0.00002 0.00003 0.00006 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00015 0.00014 0.00005 0.00004 -0.00014 -0.00008 -0.00005 0.00002 -0.00018 -0.00020 -0.00001 -0.00003 0.00017 0.00021 0.00000 0.00004 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00003 0.00000 -0.00004 -0.00000 -0.00005 3.63621 3.55951 3.56003 3.54136 2.56031 2.55841 2.56521 2.75670 2.54964 2.50714 2.50160 2.56628 2.06414 2.06609 2.65367 2.65929 2.65304 2.65700 2.06380 2.06703 2.06617 2.63459 2.04913 2.63465 2.04950 2.63116 2.04935 2.63151 2.05175 2.61794 2.04657 2.61777 2.04641 2.61979 2.04623 2.62071 2.04643 2.03902 2.03965 1.87418 1.84605 1.91538 1.93099 1.94629 1.94681 2.11381 1.90827 2.25817 1.79076 1.79160 1.98261 1.91063 1.92691 1.87219 1.89453 1.87312 2.13082 2.09725 2.05512 2.11990 2.11098 2.05231 1.90946 1.94171 1.94239 1.87647 1.89558 1.89649 2.12196 2.09424 2.06697 2.12365 2.09486 2.06467 2.12171 2.10116 2.06031 2.12535 2.09737 2.06043 2.06583 2.12785 2.08951 2.06573 2.12836 2.08909 2.06591 2.12564 2.09163 2.06390 2.13004 2.08924 1.92883 2.14543 2.20892 2.07351 2.07386 2.13581 2.07509 2.07266 2.13544 2.00524 2.12291 2.15503 -0.87523 1.21687 -3.00798 -2.93778 -0.84568 1.21265 1.24317 -2.94792 -0.88959 -2.04766 1.09112 -0.04096 3.09782 2.13664 -1.00776 -2.20115 0.93983 2.05776 -1.08444 -0.11954 3.02143 -0.99691 1.07377 -3.09174 1.07757 -3.13492 -1.01725 -3.03689 -0.96620 1.15147 3.07834 0.01169 -1.15270 3.01670 0.99788 1.89735 -0.21643 -2.23525 -0.01097 3.12824 -3.06952 0.06968 -0.00910 3.12832 0.00499 -3.13411 0.00283 -3.13450 3.13357 -0.01348 -0.00527 3.13086 -3.12962 0.01467 0.00928 -3.12962 3.14126 -0.00017 0.00026 -3.14116 -3.14093 0.00975 0.00007 -3.13244 -0.00187 3.13827 -3.13808 0.00205 -0.00039 3.14129 3.14104 -0.00047 -0.00598 3.13294 3.13298 -0.01129 -0.00026 -3.14099 3.13244 -0.00829 -3.13816 0.00546 0.00485 -3.13471 -3.14129 0.00019 0.00023 -3.14148 -3.14118 -0.00162 0.00304 -3.14058 -3.14158 0.00012 -0.00083 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001329 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.508091e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9242 1.8836 1.8839 1.874 1.3549 1.3539 1.3574 1.4588 1.3492 1.3267 1.3238 1.358 1.0923 1.0933 1.4043 1.4072 1.4039 1.406 1.0921 1.0938 1.0934 1.3942 1.0844 1.3942 1.0846 1.3924 1.0845 1.3925 1.0857 1.3854 1.083 1.3853 1.0829 1.3863 1.0828 1.3868 1.0829 1.079 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 107.3779 105.7707 109.7417 110.638 111.519 111.5446 121.1149 109.3357 129.3812 102.6033 102.6513 113.595 109.4701 110.405 107.2676 108.5504 107.321 122.0898 120.1599 117.7501 121.4624 120.948 117.5896 109.4042 111.2456 111.2965 107.5131 108.6096 108.6615 121.5789 119.9913 118.4291 121.6756 120.027 118.2975 121.5651 120.3872 118.0476 121.7728 120.1702 118.055 118.3632 121.9169 119.7199 118.3571 121.9465 119.6964 118.367 121.7906 119.8421 118.2526 122.0425 119.7049 110.5137 122.9222 126.5639 118.8029 118.8235 122.3735 118.8933 118.7544 122.3523 114.8915 121.6337 123.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 -50.1455 69.7208 -172.3464 -168.3195 -48.4532 69.4796 71.2315 -168.9022 -50.9693 -117.2997 62.5333 -2.3269 177.506 122.4451 -57.7219 -126.1226 53.8521 117.9007 -62.1246 -6.8569 173.1179 -57.1214 61.5154 -177.1506 61.734 -179.6291 -58.2952 -174.0024 -55.3655 65.9684 176.3767 0.6687 -66.0412 172.8501 57.181 108.7169 -12.3918 -128.0609 -0.6275 179.234 -175.8726 3.9888 -0.52 179.2395 0.2856 -179.5697 0.1616 -179.5929 179.5321 -0.7803 -0.3047 179.3829 -179.3055 0.8448 0.5346 -179.3151 179.9912 0.0019 0.0156 -179.9736 -179.9718 0.5466 0.0039 -179.4777 -0.1065 179.81 -179.7988 0.1177 -0.022 179.9829 179.9674 -0.0277 -0.343 179.5032 179.51 -0.6438 -0.0161 -179.967 179.476 -0.4749 -179.805 0.3149 0.2766 -179.6034 -179.9818 0.0092 0.0134 -179.9957 -179.9744 -0.0944 0.1764 -179.9437 -179.9995 0.0095 -0.0474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0370850919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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5.304580 2.481589 7.884503 4.955808 7.599295 0.000000 5.029583 2.590229 10.267352 4.832207 4.906062 4.365995 5.516499 3.432020 6.523419 5.570829 3.873111 7.533746 2.167872 6.953744 3.400223 8.727804 1.082817 8.226106 4.503688 2.142048 9.005693 4.600144 5.806657 6.500503 5.110919 6.607776 5.696408 4.957179 7.552020 2.473018 6.476079 4.277052 9.563342 0.000000 5.042827 8.381840 2.586478 6.712030 7.818424 8.519823 5.403822 5.611290 3.434536 6.532014 5.143566 3.872782 6.936037 2.170718 6.134405 3.399484 7.710077 1.082925 7.225671 7.335609 2.141123 8.771851 4.760577 5.640188 7.409819 6.619141 6.772793 4.232845 4.956997 7.532146 2.478062 6.173564 4.275806 8.745586 0.000000 4.190322 6.093448 8.813085 2.137088 3.235698 2.149055 2.870674 4.003597 5.346999 5.485766 4.794638 6.684312 3.802322 5.258937 5.325742 7.714029 4.440226 6.503190 1.079004 5.144353 7.606661 3.151052 2.545317 3.655332 5.267710 5.978942 6.327392 5.348546 7.077851 3.655193 4.429854 6.167350 8.730586 4.769250 6.776510 0.000000 5.288982 7.411929 11.150994 3.134594 2.104106 2.150841 4.481272 5.371027 7.092300 5.131248 6.688085 7.999109 4.477155 7.781215 7.200580 9.334987 5.188467 9.145731 3.136376 6.528957 9.817083 1.079337 5.197999 4.772751 4.201415 5.536032 5.922987 7.487218 7.803031 3.447899 7.401119 8.268742 10.101770 4.943995 9.792708 4.164604 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2572,-.693,.6266;-3.0949,4.2579,-.1252;6.0357,.3611,-.7241;-1.8,-2.1571,-.6779;-2.4466,-2.6967,.3867;-3.9329,-2.0462,-1.191;-.3523,-1.9783,-.6692;-.7711,.8684,.3969;2.065,-.3646,.2108;.0647,-1.395,2.3535;-.1954,2.0916,.0169;3.0754,-.5014,1.1759;-2.1628,.8351,.6028;2.4496,.0273,-1.0835;-.9681,3.2386,-.1594;4.4147,-.2597,.8731;-2.9529,1.9681,.4274;3.7807,.2739,-1.4098;-2.7049,-1.7698,-1.6008;-2.335,3.1495,.0476;4.7384,.1239,-.418;-3.7203,-2.6121,.0251;-.0597,-1.6531,-1.67;.1171,-2.9498,-.4924;-.9789,-1.6711,2.5187;.6686,-2.2976,2.484;.3571,-.6654,3.1135;.875,2.1608,-.1416;2.8231,-.8022,2.1869;-2.6504,-.0844,.9078;1.7015,.1541,-1.8602;-.5295,4.1854,-.4494;5.1975,-.3636,1.6141;-4.025,1.9446,.5771;4.0818,.5765,-2.4051;-2.4285,-1.3003,-2.5321;-4.5144,-2.9744,.6601; 0.3417572 0.1674035 0.1281867 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.14D-07 NBFU= 581 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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 9.96101929e-01 -2.34352421e-01 3.37014691e-03 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 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001179831 -0.000910850 0.002362191 0.012519643 -0.001545129 -0.005816160 -0.007407412 -0.011839860 -0.000483385 -0.007705924 -0.008001015 -0.004996654 -0.002928982 0.002822584 0.018987315 0.009965205 0.008692460 -0.008254713 -0.005386215 -0.005641915 0.000066833 -0.003760445 0.000492686 0.002222275 0.002338919 0.003657015 0.000268927 0.000239186 0.000909288 0.001099701 -0.003896515 -0.003684269 -0.001990319 0.005141709 -0.000354241 0.002104176 -0.000408302 0.004145139 0.003978810 -0.002775352 0.004733411 -0.002189619 0.000350544 -0.004027590 -0.003802569 0.002524192 -0.004458150 0.002117919 0.003965633 0.003449585 0.001717619 -0.005157655 0.000214041 -0.002093959 -0.002532129 -0.007372156 -0.015538818 -0.007012342 0.001061313 0.003344217 0.004204049 0.006649068 0.000164812 0.009001068 0.013609440 0.007357613 0.000346306 -0.000704633 -0.000489607 -0.000598243 0.000404706 0.001216407 0.000952385 0.001437009 -0.001113835 -0.002253155 0.000092674 -0.000022491 0.001071474 -0.002008441 0.000413478 -0.000795380 -0.000619706 -0.000065312 0.001016567 -0.000022909 0.000318018 -0.000420456 0.000806164 0.000573249 -0.000442707 0.001030538 -0.000453763 0.001316255 -0.000322537 -0.000745684 -0.000691763 -0.001398416 0.000019656 0.001451019 -0.000029356 -0.000533919 -0.000939432 -0.001187394 -0.000163190 -0.000349798 -0.000379368 0.000020078 0.000237885 0.000300815 0.000400703 0.018987315 0.004550979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.50820331884 -1272.50820634182 -0.000003022980 -1272.50820634425 -0.000000002430 -1272.50820636675 -0.000000022497 -1272.50820636822 -0.000000001473 -1272.50820636844 -0.000000000218 -1272.50820636853 -0.000000000098 -1272.50820636866 -0.000000000124 -1272.50820636860 0.000000000060 -1272.50820637 9 1.268093322294e+03 -6.683736615031e+03 2.293916741618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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) PT412044.300S 2021-07-17T01:21:21.000 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.341852 -0.169864 -0.173807 0.234820 -0.227742 -0.137727 -0.873016 0.484275 0.296325 -0.888458 -0.420862 -0.546532 -0.113288 0.491134 -0.156791 -0.422768 -0.142815 -0.245254 -0.065725 -0.292919 -0.218098 -0.075487 0.184391 0.204055 0.201466 0.181503 0.183953 0.153160 0.145436 0.137986 0.127237 0.134658 0.136600 0.134160 0.135465 0.130497 0.132183 -0.00000 -66.10934 -24.70423 -24.69656 -14.41485 -14.34683 -14.31319 -10.28019 -10.27184 -10.24695 -10.22652 -10.22078 -10.20788 -10.20622 -10.20238 -10.20126 -10.19801 -10.19716 -10.19336 -10.19248 -10.18859 -10.18167 -10.16040 -5.28251 -3.64105 -3.64055 -3.63994 -1.24333 -1.23536 -1.09268 -0.91579 -0.88554 -0.87665 -0.85238 -0.78129 -0.77480 -0.77198 -0.75997 -0.73439 -0.70642 -0.64771 -0.63998 -0.63912 -0.63388 -0.62257 -0.60841 -0.56927 -0.56072 -0.55146 -0.53107 -0.51212 -0.50707 -0.49447 -0.48957 -0.48608 -0.47823 -0.47368 -0.46477 -0.45714 -0.45595 -0.44793 -0.44456 -0.43418 -0.42678 -0.42254 -0.41622 -0.41491 -0.41003 -0.38640 -0.38028 -0.36982 -0.36335 -0.35695 -0.33926 -0.33058 -0.32702 -0.29590 -0.29006 -0.28665 -0.28024 -0.27487 -0.26841 -0.26203 -0.04721 -0.04189 -0.03441 -0.03247 -0.01740 -0.01367 -0.00155 0.00690 0.00749 0.01741 0.01990 0.02347 0.02412 0.03174 0.03281 0.03894 0.04416 0.04598 0.04780 0.05266 0.05683 0.06040 0.06613 0.07083 0.07312 0.07496 0.07881 0.08048 0.08568 0.09053 0.09344 0.09510 0.09781 0.10034 0.10104 0.10519 0.10854 0.11377 0.11742 0.11870 0.12290 0.12554 0.12800 0.13263 0.13605 0.13886 0.14193 0.14408 0.14763 0.15009 0.15148 0.15641 0.15887 0.16012 0.16630 0.16760 0.17069 0.17391 0.17615 0.17884 0.17998 0.18672 0.18718 0.18860 0.19002 0.19688 0.19710 0.20236 0.20425 0.20636 0.20664 0.20802 0.21061 0.21371 0.21714 0.22029 0.22143 0.22400 0.22650 0.23218 0.23461 0.23685 0.24021 0.24385 0.24806 0.25329 0.25543 0.25854 0.26153 0.26439 0.26789 0.27119 0.27423 0.27616 0.27762 0.27999 0.28512 0.29034 0.29256 0.29487 0.29999 0.30643 0.30932 0.31242 0.31622 0.32551 0.32819 0.33056 0.33446 0.34250 0.34773 0.35090 0.35518 0.35763 0.35882 0.36418 0.36632 0.36738 0.37512 0.37947 0.38585 0.38999 0.39248 0.40104 0.40699 0.41135 0.43017 0.43574 0.43870 0.44147 0.45006 0.45749 0.46308 0.48115 0.48784 0.49956 0.50784 0.51611 0.52071 0.53242 0.53435 0.55105 0.55525 0.56151 0.56337 0.56949 0.57689 0.58162 0.58437 0.59047 0.59321 0.59684 0.60104 0.61230 0.61638 0.62351 0.63335 0.63431 0.64347 0.64760 0.65449 0.66090 0.66547 0.66932 0.67294 0.67616 0.68177 0.68260 0.68669 0.69515 0.70001 0.70674 0.71135 0.71660 0.72144 0.72334 0.73146 0.73660 0.74409 0.74689 0.75000 0.75930 0.76390 0.76662 0.77080 0.77920 0.78327 0.79266 0.80124 0.81190 0.81592 0.82343 0.83160 0.83917 0.84140 0.84925 0.85340 0.85986 0.86410 0.87485 0.87963 0.88791 0.89196 0.89462 0.89581 0.90490 0.91807 0.92267 0.92964 0.93193 0.93841 0.94426 0.95176 0.96441 0.96781 0.97382 0.98356 0.99610 1.00395 1.00803 1.01545 1.01651 1.02941 1.03777 1.04468 1.05226 1.06066 1.06964 1.08742 1.09006 1.09963 1.11108 1.12449 1.13639 1.14386 1.14929 1.15589 1.16863 1.18673 1.19863 1.20441 1.22417 1.25014 1.26408 1.27289 1.27928 1.30481 1.31037 1.33236 1.34824 1.36645 1.38483 1.39782 1.40482 1.42060 1.42823 1.43628 1.43996 1.44860 1.47068 1.48201 1.48675 1.49467 1.50393 1.51056 1.51760 1.51945 1.52403 1.53348 1.53806 1.54662 1.55323 1.56023 1.56566 1.57284 1.58715 1.59438 1.60186 1.60369 1.60847 1.61998 1.63405 1.64597 1.64977 1.65426 1.65692 1.66312 1.67430 1.68412 1.70199 1.71208 1.72331 1.72600 1.74406 1.75384 1.76029 1.76755 1.77067 1.77837 1.78408 1.79325 1.80237 1.81021 1.82759 1.84489 1.85674 1.86420 1.87990 1.88720 1.89291 1.89524 1.89971 1.91325 1.92020 1.93179 1.94530 1.95035 1.95878 1.96800 1.97149 1.97733 1.98069 1.98645 2.01303 2.02362 2.03476 2.05229 2.05855 2.06349 2.07414 2.07650 2.08263 2.10504 2.12065 2.13422 2.14738 2.16278 2.19238 2.20453 2.21213 2.23029 2.25287 2.28553 2.29386 2.30297 2.30803 2.30976 2.31752 2.33912 2.34253 2.36176 2.36531 2.39221 2.40864 2.42348 2.43994 2.45136 2.47038 2.49526 2.50758 2.51909 2.55888 2.56782 2.59067 2.59243 2.59941 2.61184 2.61879 2.62520 2.63414 2.65742 2.66434 2.67217 2.67833 2.68498 2.68698 2.69294 2.70403 2.71064 2.71883 2.72206 2.72807 2.74697 2.75068 2.75877 2.76640 2.77687 2.78256 2.79235 2.79940 2.80603 2.82105 2.82884 2.83060 2.85228 2.85998 2.88455 2.90807 2.91640 2.92763 2.92956 2.93109 2.94131 2.94554 2.96998 2.97757 3.03310 3.04933 3.05972 3.07829 3.08282 3.11688 3.13244 3.17047 3.18588 3.19653 3.20042 3.27887 3.29745 3.31419 3.35489 3.36159 3.41906 3.44690 3.48488 3.51342 3.52245 3.56337 3.58156 3.58738 3.63262 3.65943 3.66921 3.67697 3.75089 3.76985 3.77549 3.78251 3.78387 3.79562 3.81215 3.82375 3.85534 3.86673 3.88098 3.94128 3.96834 3.97128 3.97761 3.97860 4.01085 4.10453 4.11635 4.14317 4.14430 4.15277 4.16588 4.17987 4.46388 4.64509 4.79458 4.81588 4.82813 4.86090 4.86807 5.05455 5.43126 5.92207 6.31562 6.32645 6.43055 6.43884 6.72296 6.72891 11.55834 11.63106 11.69262 23.55055 23.56304 23.85759 23.89606 23.90515 23.93704 23.94388 23.95084 23.96059 23.99095 24.02655 24.03537 24.07749 24.08746 24.15895 24.17135 35.46616 35.53236 35.67533 66.78417 66.79089 141.39557 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.121963 -0.181422 -0.174948 0.147773 -0.155705 -0.157295 -0.782204 0.177271 0.367311 -0.941349 0.392271 -0.029586 -0.505979 -0.738091 -0.167802 0.121746 -0.144785 0.075820 -0.051313 -0.201080 -0.458034 -0.093717 0.177912 0.218330 0.208142 0.182998 0.186306 0.159969 0.141321 0.144916 0.135774 0.135967 0.138936 0.137970 0.138174 0.133627 0.138813 -0.00000 1.04487031e+00 -2.25138009e-01 6.80044121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6558 -0.5722 0.1728 2.7222 -156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890 -13.2050 -1.3421 14.5470 -0.5454 -2.7957 -2.0890 -21.2836 8.0712 -20.5199 46.8787 -1.2775 65.4888 27.7123 6.2812 -4.7902 3.9216 -7401.8488 -3180.2902 -909.7305 -131.6659 -84.9906 78.5129 -15.4741 -21.1213 -8.6312 -1749.2938 -1229.9165 -684.4424 -95.2903 -45.5842 -32.1710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1272.5082064 3.304E-9 4.174E-6 -2.1785139,-6.7549574,8.9334712,-3.6911735,5.4699391,2.3318025 C01 [X(C16H15F2N3Si1)] -0.7878562 -0.6422665 0.3374048 0.000000355 0.000001699 -0.000003972 -0.000002959 0.000001257 0.000000597 0.000000331 0.000000204 -0.000000566 -0.000005224 -0.000000699 -0.000023121 0.000004489 0.000005328 0.000013213 0.000005903 0.000006746 0.000006027 -0.000002171 -0.000000676 0.000001075 0.000002405 0.000009009 0.000009020 0.000006543 -0.000004292 -0.000004339 -0.000007323 0.000003667 -0.000000013 -0.000004728 -0.000001448 0.000001658 -0.000001290 0.000001910 -0.000000160 0.000002688 -0.000000517 -0.000005967 -0.000003343 0.000002239 0.000002234 0.000002990 0.000000669 -0.000001755 -0.000002040 -0.000000698 -0.000001912 -0.000002806 0.000000425 0.000002110 -0.000001381 -0.000000330 -0.000000285 -0.000004165 -0.000012841 0.000011281 0.000007092 -0.000005681 -0.000000273 -0.000004566 -0.000001703 0.000000535 -0.000001445 0.000001278 -0.000007685 0.000000304 -0.000000077 0.000001015 0.000002301 0.000000779 0.000001051 0.000001836 -0.000000252 -0.000000330 0.000002618 -0.000000944 0.000002979 0.000000737 -0.000001809 -0.000001756 0.000000781 0.000000162 -0.000000345 0.000000643 -0.000002131 -0.000000686 -0.000000118 -0.000001299 0.000000452 -0.000000016 -0.000003123 0.000000496 -0.000000588 -0.000000501 0.000000543 0.000000071 0.000000300 0.000000047 0.000000243 -0.000000226 0.000000130 0.000000414 0.000000110 -0.000000425 0.000000384 0.000003078 -0.000001589 0.000001035 0.000000391 0.000000717 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4171,.2454,.8736;4.708,-.403,-2.2288;-3.9259,-4.6248,.329;-.5917,2.8837,-.1686;-.1204,3.6062,.8795;.6381,4.4631,-1.0728;-1.3911,1.682,.043;1.1837,.0185,-.0927;-1.5131,-1.2781,.71;-.0826,.6628,2.6697;1.4801,-1.1718,-.7764;-1.8682,-2.0489,1.8284;2.1283,1.06,-.1505;-2.0059,-1.6831,-.543;2.6641,-1.3247,-1.4964;-2.6791,-3.1771,1.7124;3.3145,.9291,-.8678;-2.8176,-2.8058,-.6837;-.121,3.4071,-1.3196;3.5564,-.2654,-1.5284;-3.1374,-3.5314,.4541;.6046,4.5433,.2825;-1.7545,1.3579,-.9348;-2.2654,1.9471,.6436;.4632,1.6069,2.7272;-1.015,.7871,3.228;.5139,-.1152,3.1537;.7825,-2.0014,-.7478;-1.5103,-1.7721,2.8141;1.9481,1.9936,.3709;-1.7505,-1.1224,-1.437;2.8996,-2.2412,-2.0231;-2.9555,-3.7749,2.572;4.0402,1.731,-.9213;-3.1992,-3.122,-1.6466;-.3509,2.9932,-2.2892;1.1188,5.3063,.8466; Gaussian 16 GINC-AMBITE PAULAPLA Optimization flusilazole CONF8 gas EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4171,.2454,.8736;4.708,-.403,-2.2288;-3.9259,-4.6248,.329;-.5917,2.8837,-.1686;-.1204,3.6062,.8795;.6381,4.4631,-1.0728;-1.3911,1.682,.043;1.1837,.0185,-.0927;-1.5131,-1.2781,.71;-.0826,.6628,2.6697;1.4801,-1.1718,-.7764;-1.8682,-2.0489,1.8284;2.1283,1.06,-.1505;-2.0059,-1.6831,-.543;2.6641,-1.3247,-1.4964;-2.6791,-3.1771,1.7124;3.3145,.9291,-.8678;-2.8176,-2.8058,-.6837;-.121,3.4071,-1.3196;3.5564,-.2654,-1.5284;-3.1374,-3.5314,.4541;.6046,4.5433,.2825;-1.7545,1.3579,-.9348;-2.2654,1.9471,.6436;.4632,1.6069,2.7272;-1.015,.7871,3.228;.5139,-.1152,3.1537;.7825,-2.0014,-.7478;-1.5103,-1.7721,2.8141;1.9481,1.9936,.3709;-1.7505,-1.1224,-1.437;2.8996,-2.2412,-2.0231;-2.9555,-3.7749,2.572;4.0402,1.731,-.9213;-3.1992,-3.122,-1.6466;-.3509,2.9932,-2.2892;1.1188,5.3063,.8466; Optimization flusilazole CONF8 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 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/flusilazole/gas/CONF8/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 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9242 1.8836 1.8839 1.874 1.3549 1.3539 1.3574 1.4588 1.3492 1.3267 1.3238 1.358 1.0923 1.0933 1.4043 1.4072 1.4039 1.406 1.0921 1.0938 1.0934 1.3942 1.0844 1.3942 1.0846 1.3924 1.0845 1.3925 1.0857 1.3854 1.083 1.3853 1.0829 1.3863 1.0828 1.3868 1.0829 1.079 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 107.3779 105.7707 109.7417 110.638 111.519 111.5446 121.1149 109.3357 129.3812 102.6033 102.6513 113.595 109.4701 110.405 107.2676 108.5504 107.321 122.0898 120.1599 117.7501 121.4624 120.948 117.5896 109.4042 111.2456 111.2965 107.5131 108.6096 108.6615 121.5789 119.9913 118.4291 121.6756 120.027 118.2975 121.5651 120.3872 118.0476 121.7728 120.1702 118.055 118.3632 121.9169 119.7199 118.3571 121.9465 119.6964 118.367 121.7906 119.8421 118.2526 122.0425 119.7049 110.5137 122.9222 126.5639 118.8029 118.8235 122.3735 118.8933 118.7544 122.3523 114.8915 121.6337 123.4743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 -50.1455 69.7208 -172.3464 -168.3195 -48.4532 69.4796 71.2315 -168.9022 -50.9693 -117.2997 62.5333 -2.3269 177.506 122.4451 -57.7219 -126.1226 53.8521 117.9007 -62.1246 -6.8569 173.1179 -57.1214 61.5154 -177.1506 61.734 -179.6291 -58.2952 -174.0024 -55.3655 65.9684 176.3767 0.6687 -66.0412 172.8501 57.181 108.7169 -12.3918 -128.0609 -0.6275 179.234 -175.8726 3.9888 -0.52 179.2395 0.2856 -179.5697 0.1616 -179.5929 179.5321 -0.7803 -0.3047 179.3829 -179.3055 0.8448 0.5346 -179.3151 179.9912 0.0019 0.0156 -179.9736 -179.9718 0.5466 0.0039 -179.4777 -0.1065 179.81 -179.7988 0.1177 -0.022 179.9829 179.9674 -0.0277 -0.343 179.5032 179.51 -0.6438 -0.0161 -179.967 179.476 -0.4749 -179.805 0.3149 0.2766 -179.6034 -179.9818 0.0092 0.0134 -179.9957 -179.9744 -0.0944 0.1764 -179.9437 -179.9995 0.0095 -0.0474 179.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00157 0.00236 0.00396 0.00521 0.00982 0.01044 0.01121 0.01699 0.01717 0.01756 0.01763 0.02051 0.02097 0.02222 0.02275 0.02293 0.02474 0.02501 0.02591 0.02693 0.02808 0.02854 0.02875 0.03154 0.03389 0.03394 0.03423 0.03675 0.03943 0.04005 0.04608 0.04820 0.05784 0.06965 0.07246 0.08459 0.09233 0.10334 0.10399 0.10420 0.10851 0.10904 0.10944 0.11037 0.11401 0.11609 0.12072 0.12100 0.12626 0.12840 0.13041 0.13733 0.14973 0.16024 0.17221 0.17439 0.17496 0.17570 0.17755 0.18501 0.18521 0.19307 0.21160 0.21666 0.21696 0.22540 0.23510 0.25957 0.27865 0.28749 0.29247 0.31902 0.33325 0.33369 0.33629 0.34067 0.34237 0.34939 0.35384 0.35523 0.35665 0.35760 0.35909 0.35990 0.36031 0.36567 0.36712 0.36808 0.36991 0.37378 0.40571 0.40623 0.40778 0.42305 0.42509 0.46093 0.46164 0.46552 0.46584 0.46763 0.50675 0.50915 0.50938 0.59371 Angle between quadratic step and forces= 68.66 degrees. 1 2 0.00036808 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.63620 3.55951 3.55998 3.54136 2.56032 2.55841 2.56517 2.75669 2.54967 2.50714 2.50158 2.56629 2.06415 2.06610 2.65367 2.65929 2.65303 2.65700 2.06380 2.06703 2.06616 2.63458 2.04913 2.63465 2.04951 2.63117 2.04935 2.63151 2.05176 2.61795 2.04657 2.61777 2.04641 2.61978 2.04623 2.62071 2.04643 2.03902 2.03965 1.87410 1.84605 1.91535 1.93100 1.94637 1.94682 2.11385 1.90827 2.25813 1.79077 1.79160 1.98261 1.91061 1.92693 1.87217 1.89456 1.87310 2.13087 2.09719 2.05513 2.11992 2.11094 2.05233 1.90946 1.94160 1.94249 1.87646 1.89560 1.89650 2.12195 2.09424 2.06698 2.12364 2.09487 2.06468 2.12171 2.10115 2.06032 2.12534 2.09737 2.06045 2.06583 2.12785 2.08951 2.06572 2.12837 2.08910 2.06589 2.12565 2.09164 2.06390 2.13004 2.08924 1.92883 2.14540 2.20896 2.07350 2.07386 2.13582 2.07508 2.07265 2.13545 2.00523 2.12291 2.15503 -0.87520 1.21686 -3.00801 -2.93773 -0.84567 1.21265 1.24322 -2.94790 -0.88958 -2.04727 1.09141 -0.04061 3.09806 2.13707 -1.00744 -2.20125 0.93990 2.05775 -1.08428 -0.11968 3.02148 -0.99696 1.07365 -3.09186 1.07746 -3.13512 -1.01744 -3.03691 -0.96631 1.15137 3.07835 0.01167 -1.15264 3.01680 0.99800 1.89747 -0.21628 -2.23508 -0.01095 3.12822 -3.06956 0.06962 -0.00908 3.12832 0.00498 -3.13408 0.00282 -3.13449 3.13343 -0.01362 -0.00532 3.13082 -3.12947 0.01475 0.00933 -3.12964 3.14144 0.00003 0.00027 -3.14113 -3.14110 0.00954 0.00007 -3.13248 -0.00186 3.13828 -3.13808 0.00205 -0.00038 3.14129 3.14102 -0.00048 -0.00599 3.13292 3.13304 -0.01124 -0.00028 -3.14102 3.13245 -0.00829 -3.13819 0.00550 0.00483 -3.13467 -3.14127 0.00016 0.00023 -3.14152 -3.14115 -0.00165 0.00308 -3.14061 -3.14158 0.00017 -0.00083 3.14092 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-0.00038 -0.00045 -0.00033 -0.00054 -0.00042 0.00011 -0.00011 -0.00002 -0.00024 0.00011 -0.00011 -0.00004 0.00006 0.00007 0.00005 0.00015 0.00016 -0.00003 0.00007 0.00008 -0.00005 0.00002 -0.00005 -0.00011 -0.00012 -0.00013 -0.00020 -0.00021 -0.00002 0.00004 0.00006 0.00012 -0.00002 -0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00016 0.00016 0.00004 0.00004 -0.00015 -0.00010 -0.00003 0.00002 -0.00023 -0.00025 -0.00001 -0.00004 0.00022 0.00026 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00002 -0.00000 -0.00004 -0.00001 -0.00005 3.63621 3.55951 3.56002 3.54137 2.56031 2.55840 2.56522 2.75669 2.54964 2.50714 2.50160 2.56627 2.06414 2.06609 2.65368 2.65929 2.65304 2.65700 2.06380 2.06702 2.06617 2.63459 2.04913 2.63465 2.04951 2.63116 2.04935 2.63151 2.05176 2.61795 2.04657 2.61777 2.04641 2.61979 2.04623 2.62071 2.04643 2.03902 2.03965 1.87421 1.84604 1.91537 1.93099 1.94629 1.94680 2.11382 1.90826 2.25816 1.79075 1.79160 1.98263 1.91064 1.92688 1.87219 1.89453 1.87312 2.13076 2.09731 2.05512 2.11990 2.11099 2.05230 1.90944 1.94173 1.94239 1.87649 1.89557 1.89649 2.12196 2.09424 2.06697 2.12365 2.09487 2.06466 2.12171 2.10115 2.06032 2.12535 2.09737 2.06043 2.06583 2.12784 2.08952 2.06573 2.12835 2.08910 2.06591 2.12564 2.09163 2.06390 2.13003 2.08925 1.92884 2.14543 2.20892 2.07352 2.07386 2.13581 2.07509 2.07266 2.13543 2.00525 2.12290 2.15503 -0.87518 1.21694 -3.00793 -2.93776 -0.84563 1.21269 1.24322 -2.94785 -0.88953 -2.04777 1.09103 -0.04106 3.09774 2.13653 -1.00785 -2.20115 0.93979 2.05774 -1.08452 -0.11957 3.02136 -0.99700 1.07370 -3.09179 1.07752 -3.13497 -1.01728 -3.03694 -0.96624 1.15145 3.07831 0.01169 -1.15268 3.01669 0.99787 1.89733 -0.21648 -2.23530 -0.01097 3.12826 -3.06949 0.06974 -0.00909 3.12832 0.00499 -3.13414 0.00283 -3.13450 3.13359 -0.01346 -0.00528 3.13086 -3.12963 0.01464 0.00930 -3.12962 3.14121 -0.00022 0.00026 -3.14117 -3.14088 0.00980 0.00008 -3.13243 -0.00187 3.13827 -3.13809 0.00205 -0.00039 3.14128 3.14104 -0.00047 -0.00598 3.13293 3.13299 -0.01128 -0.00027 -3.14099 3.13242 -0.00830 -3.13816 0.00547 0.00485 -3.13470 -3.14127 0.00019 0.00024 -3.14148 -3.14117 -0.00162 0.00305 -3.14059 -3.14159 0.00013 -0.00084 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001749 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.054405e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9242 1.8836 1.8839 1.874 1.3549 1.3539 1.3574 1.4588 1.3492 1.3267 1.3238 1.358 1.0923 1.0933 1.4043 1.4072 1.4039 1.406 1.0921 1.0938 1.0934 1.3942 1.0844 1.3942 1.0846 1.3924 1.0845 1.3925 1.0857 1.3854 1.083 1.3853 1.0829 1.3863 1.0828 1.3868 1.0829 1.079 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 107.3779 105.7707 109.7417 110.638 111.519 111.5446 121.1149 109.3357 129.3812 102.6033 102.6513 113.595 109.4701 110.405 107.2676 108.5504 107.321 122.0898 120.1599 117.7501 121.4624 120.948 117.5896 109.4042 111.2456 111.2965 107.5131 108.6096 108.6615 121.5789 119.9913 118.4291 121.6756 120.027 118.2975 121.5651 120.3872 118.0476 121.7728 120.1702 118.055 118.3632 121.9169 119.7199 118.3571 121.9465 119.6964 118.367 121.7906 119.8421 118.2526 122.0425 119.7049 110.5137 122.9222 126.5639 118.8029 118.8235 122.3735 118.8933 118.7544 122.3523 114.8915 121.6337 123.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 -50.1455 69.7208 -172.3464 -168.3195 -48.4532 69.4796 71.2315 -168.9022 -50.9693 -117.2997 62.5333 -2.3269 177.506 122.4451 -57.7219 -126.1226 53.8521 117.9007 -62.1246 -6.8569 173.1179 -57.1214 61.5154 -177.1506 61.734 -179.6291 -58.2952 -174.0024 -55.3655 65.9684 176.3767 0.6687 -66.0412 172.8501 57.181 108.7169 -12.3918 -128.0609 -0.6275 179.234 -175.8726 3.9888 -0.52 179.2395 0.2856 -179.5697 0.1616 -179.5929 179.5321 -0.7803 -0.3047 179.3829 -179.3055 0.8448 0.5346 -179.3151 179.9912 0.0019 0.0156 -179.9736 -179.9718 0.5466 0.0039 -179.4777 -0.1065 179.81 -179.7988 0.1177 -0.022 179.9829 179.9674 -0.0277 -0.343 179.5032 179.51 -0.6438 -0.0161 -179.967 179.476 -0.4749 -179.805 0.3149 0.2766 -179.6034 -179.9818 0.0092 0.0134 -179.9957 -179.9744 -0.0944 0.1764 -179.9437 -179.9995 0.0095 -0.0474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.2555766566 37 37 37 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 -0.0372319057 0.000000 6.025995 0.000000 6.027161 9.945422 0.000000 2.842120 6.567675 8.230566 0.000000 3.373875 7.003425 9.084815 1.357429 0.000000 4.763575 6.448244 10.265759 2.196498 2.262985 0.000000 1.924196 6.834315 6.803099 1.458775 2.452995 3.619064 0.000000 1.883612 4.142615 6.917107 3.371595 3.939192 4.584027 3.068480 0.000000 1.883860 6.935756 4.143319 4.352207 5.081791 6.384975 3.036755 3.098115 0.000000 1.874006 6.934071 6.943192 3.639710 3.445223 5.382207 3.106521 3.106364 3.107041 0.000000 2.886233 3.622145 6.509280 4.594467 5.303970 5.705193 4.130307 1.404263 3.343644 4.205112 0.000000 2.877633 7.900387 3.621814 5.472482 5.994584 7.556779 4.163496 4.156764 1.403924 3.353985 4.331872 0.000000 2.862130 3.621367 8.318678 3.274907 3.549721 3.827894 3.579230 1.407235 4.412150 3.605512 2.406760 5.436286 0.000000 2.872304 7.039709 3.619457 4.795415 5.792684 6.711758 3.470599 3.643069 1.406026 4.418552 3.531064 2.403400 4.976978 0.000000 4.192403 2.358712 7.592868 5.484044 6.140985 6.146841 5.277795 2.442556 4.724350 5.371292 1.394158 5.667466 2.790178 4.779825 0.000000 4.187254 8.820338 2.358860 6.680449 7.297465 8.782585 5.296796 5.328352 2.443445 4.733119 5.245414 1.394196 6.673407 2.787848 6.502128 0.000000 4.174352 2.359801 9.203379 4.423573 4.692318 4.437833 4.851738 2.443418 5.537786 4.911763 2.790525 6.557306 1.392354 5.935985 2.428539 7.709841 0.000000 4.182980 8.049627 2.358517 6.131128 7.129670 8.057981 4.764775 4.933226 2.444988 5.545842 4.598853 2.790129 6.300070 1.392533 5.736198 2.428640 7.182380 0.000000 3.859340 6.217899 9.039170 1.349229 2.208133 1.323777 2.538902 3.832775 5.292292 4.842226 4.881042 6.536853 3.454686 5.483248 5.493448 7.686883 4.259895 6.802670 0.000000 4.671166 1.354865 8.856604 5.382703 5.857132 5.575272 5.544365 2.787752 5.633461 5.632792 2.387040 6.623816 2.386370 5.824099 1.385359 7.606718 1.386328 6.913421 5.201349 0.000000 4.673313 8.862041 1.353852 6.929786 7.760686 8.972088 5.513405 5.618966 2.789467 5.641946 5.329494 2.386916 7.012425 2.385523 6.506283 1.385263 7.954293 1.386822 7.770930 7.707399 0.000000 4.457053 6.899987 10.226484 2.094928 1.326720 1.358023 3.496759 4.577094 6.209336 4.607515 5.877867 7.208412 3.826546 6.801750 6.468317 8.510632 4.661401 8.164187 2.093817 5.925885 8.901245 0.000000 2.509337 6.821926 6.488877 2.065698 3.319137 3.922454 1.092300 3.337091 3.116471 4.033693 4.109385 4.388032 3.972365 3.076458 5.199603 5.331886 5.087484 4.304662 2.648647 5.585053 5.267556 4.146480 0.000000 2.522873 7.899513 6.785672 2.082838 2.722060 4.207971 1.093330 4.019724 3.312423 3.243295 5.076672 4.186804 4.552195 3.827984 6.291627 5.250726 5.869929 4.965514 3.253393 6.595948 5.550649 3.886867 1.760568 0.000000 2.462623 6.827847 7.990635 3.335947 2.784116 4.756898 3.263318 3.315705 4.037136 1.092114 4.585840 4.428153 3.369398 5.255017 5.592554 5.812977 4.638219 6.470730 4.467477 5.584224 6.673378 3.823424 4.288405 3.450017 0.000000 2.488762 7.996610 6.794565 4.013937 3.776611 5.894282 3.329652 4.056119 3.294482 1.093826 5.108585 3.275645 4.622698 4.615670 6.349432 4.558606 5.961577 5.608901 5.323943 6.680501 5.554152 5.040627 4.266353 3.096485 1.762987 0.000000 2.489115 6.829704 6.930196 4.610182 4.407136 6.232172 4.066430 3.317492 3.381284 1.093364 4.182753 3.342183 3.860765 4.740660 5.263992 4.652724 5.010664 5.750164 5.728909 5.585864 5.682486 5.472990 4.902239 4.275335 1.774898 1.776866 0.000000 3.019285 4.489795 5.496439 5.107697 5.908306 6.474333 4.349406 2.161042 2.813889 4.418756 1.084355 3.696597 3.397066 2.813971 2.135162 4.406508 3.874730 3.689449 5.513168 3.364168 4.376180 6.627659 4.213813 5.178432 5.019697 5.178180 4.341853 0.000000 3.005066 8.122369 4.488700 5.605038 5.882167 7.655140 4.429844 4.348939 2.161280 2.826252 4.711085 1.084553 5.481712 3.394631 6.017150 2.133926 6.643178 3.874512 6.770619 6.840983 3.363332 7.124984 4.889856 4.371846 3.914111 2.639338 2.637850 4.242210 0.000000 2.983837 4.485470 8.849232 2.744791 2.671573 3.146221 3.369710 2.168021 4.774820 3.343549 3.399245 5.747174 1.084469 5.476079 3.874370 7.067273 2.129485 6.845327 3.022675 3.361182 7.509645 2.883291 3.977134 4.222561 2.811810 4.289339 3.774663 4.309328 5.666578 0.000000 2.997946 6.546496 4.485331 4.358979 5.512070 6.085744 3.191247 3.423199 2.165683 4.778438 3.297831 3.396325 4.632787 1.085744 4.419644 3.873348 5.494229 2.130768 4.815110 5.376393 3.362008 6.372032 2.530666 3.743760 5.448874 5.094061 5.216975 2.768312 4.307126 5.163068 0.000000 5.057177 2.586832 7.602787 6.472564 7.192866 7.139071 6.170172 3.431766 5.279162 6.272889 2.170957 6.132105 3.872888 5.154282 1.082996 6.778797 3.399677 5.899159 6.443785 2.140027 6.651842 7.524100 5.983216 7.164557 6.580966 7.215873 6.083652 2.483193 6.562459 4.956863 4.818595 0.000000 5.048781 9.651255 2.587489 7.578614 8.085940 9.698634 6.214545 6.214763 3.432420 5.287314 6.136965 2.171229 7.525500 3.870497 7.357650 1.082916 8.559952 3.399666 8.646387 8.457800 2.139625 9.333162 6.331378 6.077482 6.377755 5.000763 5.076264 5.304580 2.481589 7.884503 4.955808 7.599295 0.000000 5.029583 2.590229 10.267352 4.832207 4.906062 4.365995 5.516499 3.432020 6.523419 5.570829 3.873111 7.533746 2.167872 6.953744 3.400223 8.727804 1.082817 8.226106 4.503688 2.142048 9.005693 4.600144 5.806657 6.500503 5.110919 6.607776 5.696408 4.957179 7.552020 2.473018 6.476079 4.277052 9.563342 0.000000 5.042827 8.381840 2.586478 6.712030 7.818424 8.519823 5.403822 5.611290 3.434536 6.532014 5.143566 3.872782 6.936037 2.170718 6.134405 3.399484 7.710077 1.082925 7.225671 7.335609 2.141123 8.771851 4.760577 5.640188 7.409819 6.619141 6.772793 4.232845 4.956997 7.532146 2.478062 6.173564 4.275806 8.745586 0.000000 4.190322 6.093448 8.813085 2.137088 3.235698 2.149055 2.870674 4.003597 5.346999 5.485766 4.794638 6.684312 3.802322 5.258937 5.325742 7.714029 4.440226 6.503190 1.079004 5.144353 7.606661 3.151052 2.545317 3.655332 5.267710 5.978942 6.327392 5.348546 7.077851 3.655193 4.429854 6.167350 8.730586 4.769250 6.776510 0.000000 5.288982 7.411929 11.150994 3.134594 2.104106 2.150841 4.481272 5.371027 7.092300 5.131248 6.688085 7.999109 4.477155 7.781215 7.200580 9.334987 5.188467 9.145731 3.136376 6.528957 9.817083 1.079337 5.197999 4.772751 4.201415 5.536032 5.922987 7.487218 7.803031 3.447899 7.401119 8.268742 10.101770 4.943995 9.792708 4.164604 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2572,-.693,.6266;-3.0949,4.2579,-.1252;6.0357,.3611,-.7241;-1.8,-2.1571,-.6779;-2.4466,-2.6967,.3867;-3.9329,-2.0462,-1.191;-.3523,-1.9783,-.6692;-.7711,.8684,.3969;2.065,-.3646,.2108;.0647,-1.395,2.3535;-.1954,2.0916,.0169;3.0754,-.5014,1.1759;-2.1628,.8351,.6028;2.4496,.0273,-1.0835;-.9681,3.2386,-.1594;4.4147,-.2597,.8731;-2.9529,1.9681,.4274;3.7807,.2739,-1.4098;-2.7049,-1.7698,-1.6008;-2.335,3.1495,.0476;4.7384,.1239,-.418;-3.7203,-2.6121,.0251;-.0597,-1.6531,-1.67;.1171,-2.9498,-.4924;-.9789,-1.6711,2.5187;.6686,-2.2976,2.484;.3571,-.6654,3.1135;.875,2.1608,-.1416;2.8231,-.8022,2.1869;-2.6504,-.0844,.9078;1.7015,.1541,-1.8602;-.5295,4.1854,-.4494;5.1975,-.3636,1.6141;-4.025,1.9446,.5771;4.0818,.5765,-2.4051;-2.4285,-1.3003,-2.5321;-4.5144,-2.9744,.6601; 0.3417572 0.1674035 0.1281867 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= 582 RedAO= T EigKep= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.14D-07 NBFU= 581 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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820636859 -1272.50820637 1 1.268093322664e+03 -6.683736614931e+03 2.293916741148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 810000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.07% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 3.07D+02 5.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 7.97D+01 1.37D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.71D-01 6.73D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 4.45D-03 4.70D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 1.02D-05 1.83D-04. 107 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.47D-08 1.04D-05. 39 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.77D-11 2.68D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.01D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.441 2.132 202.911 -1.724 -21.121 184.582 419.539 3.944 306.621 -5.140 -48.460 317.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98071.600S 2021-07-17T05:16:35.000 -66.10934 -24.70423 -24.69656 -14.41485 -14.34683 -14.31319 -10.28019 -10.27184 -10.24695 -10.22652 -10.22078 -10.20788 -10.20622 -10.20238 -10.20126 -10.19801 -10.19716 -10.19336 -10.19248 -10.18859 -10.18167 -10.16040 -5.28251 -3.64105 -3.64055 -3.63994 -1.24333 -1.23536 -1.09268 -0.91579 -0.88554 -0.87665 -0.85238 -0.78129 -0.77480 -0.77198 -0.75997 -0.73439 -0.70642 -0.64771 -0.63998 -0.63912 -0.63388 -0.62257 -0.60841 -0.56927 -0.56072 -0.55146 -0.53107 -0.51212 -0.50707 -0.49447 -0.48957 -0.48608 -0.47823 -0.47368 -0.46477 -0.45714 -0.45595 -0.44793 -0.44456 -0.43418 -0.42678 -0.42254 -0.41622 -0.41491 -0.41003 -0.38640 -0.38028 -0.36982 -0.36335 -0.35695 -0.33926 -0.33058 -0.32702 -0.29590 -0.29006 -0.28665 -0.28024 -0.27487 -0.26841 -0.26203 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66.78417 66.79089 141.39557 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.121963 -0.181422 -0.174948 0.147773 -0.155706 -0.157295 -0.782204 0.177272 0.367311 -0.941349 0.392271 -0.029586 -0.505979 -0.738091 -0.167802 0.121746 -0.144785 0.075820 -0.051313 -0.201080 -0.458034 -0.093717 0.177912 0.218330 0.208142 0.182998 0.186306 0.159969 0.141321 0.144916 0.135774 0.135967 0.138936 0.137970 0.138174 0.133627 0.138813 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Si F F N N N C C C C C C C C C C C C C C C C 1.121963 -0.181422 -0.174948 0.147773 -0.155706 -0.157295 -0.385962 0.177272 0.367311 -0.363903 0.552240 0.111735 -0.361063 -0.602317 -0.031834 0.260681 -0.006815 0.213994 0.082315 -0.201080 -0.458034 0.045096 -0.00000 1.04487060e+00 -2.25137952e-01 6.80041927e-02 2.87440982e+02 2.13243048e+00 2.02911299e+02 -1.72352972e+00 -2.11210380e+01 1.84582222e+02 -3.3784 -2.9806 -0.4284 -0.0011 0.0003 0.0004 22.5994 30.2998 40.1531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5964 30.2945 40.1529 41.6155 57.1785 73.4813 76.1635 113.1577 131.4381 155.0830 171.7694 172.1513 176.0202 209.5750 235.2076 277.2474 310.6692 343.4875 349.7236 382.4989 408.0102 414.7588 419.3982 420.7144 442.9145 526.3742 529.6392 592.5868 629.8390 644.2489 645.3610 649.6569 673.9554 690.8618 702.4870 722.3799 727.3095 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF8/opt-b3l #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 flusilazole CONF8 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 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 604 A 582 A 582 926 604 82 82 1849.2555766566 37 37 37 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 -0.0372319057 0.000000 6.025995 0.000000 6.027161 9.945422 0.000000 2.842120 6.567675 8.230566 0.000000 3.373875 7.003425 9.084815 1.357429 0.000000 4.763575 6.448244 10.265759 2.196498 2.262985 0.000000 1.924196 6.834315 6.803099 1.458775 2.452995 3.619064 0.000000 1.883612 4.142615 6.917107 3.371595 3.939192 4.584027 3.068480 0.000000 1.883860 6.935756 4.143319 4.352207 5.081791 6.384975 3.036755 3.098115 0.000000 1.874006 6.934071 6.943192 3.639710 3.445223 5.382207 3.106521 3.106364 3.107041 0.000000 2.886233 3.622145 6.509280 4.594467 5.303970 5.705193 4.130307 1.404263 3.343644 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0.3417572 0.1674035 0.1281867 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= 582 RedAO= T EigKep= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.14D-07 NBFU= 581 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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820636849 -1272.50820637 1 1.268093321736e+03 -6.683736613919e+03 2.293916741064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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. PT755.300S 2021-07-17T05:18:34.000 -66.10934 -24.70423 -24.69656 -14.41485 -14.34683 -14.31319 -10.28019 -10.27184 -10.24696 -10.22652 -10.22078 -10.20788 -10.20622 -10.20238 -10.20126 -10.19801 -10.19716 -10.19336 -10.19248 -10.18859 -10.18167 -10.16040 -5.28251 -3.64105 -3.64055 -3.63994 -1.24333 -1.23536 -1.09268 -0.91579 -0.88554 -0.87665 -0.85238 -0.78129 -0.77480 -0.77198 -0.75997 -0.73439 -0.70642 -0.64771 -0.63998 -0.63912 -0.63388 -0.62257 -0.60841 -0.56927 -0.56072 -0.55146 -0.53107 -0.51212 -0.50707 -0.49447 -0.48957 -0.48608 -0.47823 -0.47368 -0.46477 -0.45714 -0.45595 -0.44793 -0.44456 -0.43418 -0.42678 -0.42254 -0.41622 -0.41491 -0.41003 -0.38640 -0.38028 -0.36982 -0.36335 -0.35695 -0.33926 -0.33058 -0.32702 -0.29590 -0.29006 -0.28665 -0.28024 -0.27487 -0.26841 -0.26203 -0.04721 -0.04189 -0.03441 -0.03247 -0.01740 -0.01367 -0.00155 0.00690 0.00749 0.01741 0.01990 0.02347 0.02412 0.03174 0.03281 0.03894 0.04416 0.04598 0.04780 0.05266 0.05683 0.06040 0.06613 0.07083 0.07312 0.07496 0.07881 0.08048 0.08568 0.09053 0.09344 0.09510 0.09781 0.10034 0.10104 0.10519 0.10854 0.11377 0.11742 0.11870 0.12290 0.12554 0.12800 0.13263 0.13605 0.13886 0.14193 0.14408 0.14763 0.15009 0.15148 0.15641 0.15887 0.16012 0.16630 0.16760 0.17069 0.17391 0.17615 0.17884 0.17998 0.18672 0.18718 0.18860 0.19002 0.19688 0.19710 0.20236 0.20425 0.20636 0.20664 0.20802 0.21061 0.21371 0.21714 0.22029 0.22143 0.22400 0.22650 0.23218 0.23461 0.23685 0.24021 0.24385 0.24806 0.25329 0.25543 0.25854 0.26153 0.26439 0.26789 0.27119 0.27423 0.27616 0.27762 0.27999 0.28512 0.29034 0.29256 0.29487 0.29999 0.30643 0.30932 0.31242 0.31622 0.32551 0.32819 0.33056 0.33446 0.34250 0.34773 0.35090 0.35518 0.35763 0.35882 0.36418 0.36632 0.36738 0.37512 0.37947 0.38585 0.38999 0.39248 0.40104 0.40699 0.41135 0.43017 0.43574 0.43870 0.44147 0.45006 0.45749 0.46308 0.48115 0.48784 0.49956 0.50784 0.51611 0.52071 0.53242 0.53435 0.55105 0.55525 0.56151 0.56337 0.56949 0.57689 0.58162 0.58437 0.59047 0.59321 0.59684 0.60104 0.61230 0.61638 0.62351 0.63335 0.63431 0.64347 0.64760 0.65449 0.66090 0.66547 0.66932 0.67294 0.67616 0.68177 0.68260 0.68669 0.69515 0.70001 0.70674 0.71135 0.71660 0.72144 0.72334 0.73146 0.73660 0.74409 0.74689 0.75000 0.75930 0.76390 0.76662 0.77080 0.77920 0.78327 0.79266 0.80124 0.81190 0.81592 0.82343 0.83160 0.83917 0.84140 0.84925 0.85340 0.85986 0.86410 0.87485 0.87963 0.88791 0.89196 0.89462 0.89581 0.90490 0.91807 0.92267 0.92964 0.93193 0.93841 0.94426 0.95176 0.96441 0.96781 0.97382 0.98356 0.99610 1.00395 1.00803 1.01545 1.01651 1.02941 1.03777 1.04468 1.05226 1.06066 1.06964 1.08742 1.09006 1.09963 1.11108 1.12449 1.13639 1.14386 1.14929 1.15589 1.16863 1.18673 1.19863 1.20441 1.22417 1.25014 1.26408 1.27289 1.27928 1.30481 1.31037 1.33236 1.34824 1.36645 1.38483 1.39782 1.40482 1.42060 1.42823 1.43628 1.43996 1.44860 1.47068 1.48201 1.48675 1.49467 1.50393 1.51056 1.51760 1.51945 1.52403 1.53348 1.53806 1.54662 1.55323 1.56023 1.56566 1.57284 1.58715 1.59438 1.60186 1.60369 1.60847 1.61998 1.63405 1.64597 1.64977 1.65426 1.65692 1.66312 1.67430 1.68412 1.70199 1.71208 1.72331 1.72600 1.74406 1.75384 1.76029 1.76755 1.77067 1.77837 1.78408 1.79325 1.80237 1.81021 1.82759 1.84489 1.85674 1.86420 1.87990 1.88720 1.89291 1.89524 1.89971 1.91325 1.92020 1.93179 1.94530 1.95035 1.95878 1.96800 1.97149 1.97733 1.98069 1.98645 2.01303 2.02362 2.03476 2.05229 2.05855 2.06349 2.07414 2.07650 2.08263 2.10504 2.12065 2.13422 2.14738 2.16278 2.19238 2.20453 2.21213 2.23029 2.25287 2.28553 2.29386 2.30297 2.30803 2.30976 2.31752 2.33912 2.34253 2.36176 2.36531 2.39221 2.40864 2.42348 2.43994 2.45136 2.47038 2.49526 2.50758 2.51909 2.55888 2.56782 2.59067 2.59243 2.59941 2.61184 2.61879 2.62520 2.63414 2.65742 2.66434 2.67217 2.67833 2.68498 2.68698 2.69294 2.70403 2.71064 2.71883 2.72206 2.72807 2.74697 2.75068 2.75877 2.76640 2.77687 2.78256 2.79235 2.79940 2.80603 2.82105 2.82884 2.83060 2.85228 2.85998 2.88455 2.90807 2.91640 2.92763 2.92956 2.93109 2.94131 2.94554 2.96998 2.97757 3.03310 3.04933 3.05972 3.07829 3.08282 3.11688 3.13244 3.17047 3.18588 3.19653 3.20042 3.27887 3.29745 3.31419 3.35489 3.36159 3.41906 3.44690 3.48488 3.51342 3.52245 3.56337 3.58156 3.58738 3.63262 3.65943 3.66921 3.67697 3.75089 3.76985 3.77549 3.78251 3.78387 3.79562 3.81215 3.82375 3.85534 3.86673 3.88098 3.94128 3.96834 3.97128 3.97761 3.97860 4.01085 4.10453 4.11635 4.14317 4.14430 4.15277 4.16588 4.17987 4.46388 4.64509 4.79458 4.81588 4.82813 4.86090 4.86807 5.05455 5.43126 5.92207 6.31562 6.32645 6.43055 6.43884 6.72296 6.72891 11.55834 11.63106 11.69262 23.55055 23.56304 23.85759 23.89606 23.90515 23.93704 23.94388 23.95084 23.96059 23.99095 24.02655 24.03537 24.07749 24.08746 24.15895 24.17135 35.46616 35.53236 35.67533 66.78417 66.79089 141.39557 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.121963 -0.181422 -0.174948 0.147773 -0.155705 -0.157295 -0.782204 0.177271 0.367311 -0.941349 0.392271 -0.029586 -0.505979 -0.738091 -0.167802 0.121746 -0.144785 0.075820 -0.051313 -0.201080 -0.458034 -0.093717 0.177912 0.218330 0.208142 0.182998 0.186306 0.159969 0.141321 0.144916 0.135774 0.135967 0.138936 0.137970 0.138174 0.133627 0.138813 0.00000 2.6558 -0.5722 0.1729 2.7222 -156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890 -13.2050 -1.3420 14.5470 -0.5454 -2.7957 -2.0890 -21.2836 8.0712 -20.5199 46.8787 -1.2775 65.4888 27.7123 6.2812 -4.7902 3.9216 -7401.8490 -3180.2901 -909.7305 -131.6660 -84.9907 78.5129 -15.4741 -21.1213 -8.6312 -1749.2938 -1229.9166 -684.4424 -95.2903 -45.5842 -32.1710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMBITE PAULAPLA 2021-07-17T00:00:00.000 0 Wavefunction flusilazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5082064 RMSD=6.232e-09 Dipole=-0.7878561,-0.6422663,0.3374055 Quadrupole=-2.178508,-6.7549627,8.9334707,-3.6911744,5.4699386,2.33181 PG=C01 [X(C16H15F2N3Si1)] 0 -0.4171302523 0.2453599678 0.8736361836 0 4.7080160317 -0.4029781332 -2.2288057877 0 -3.9259408743 -4.6247863881 0.3290344928 0 -0.5917393422 2.8837218755 -0.1685750116 0 -0.1203533849 3.6061515598 0.8795209628 0 0.6380865695 4.4631397852 -1.0727700971 0 -1.3911483801 1.6819687096 0.0429886433 0 1.1837196193 0.0184750294 -0.0926950962 0 -1.5131037071 -1.2781193319 0.7099882564 0 -0.0826359826 0.6627746765 2.6696807426 0 1.4801288698 -1.1717802959 -0.7763524384 0 -1.8681715444 -2.048919843 1.8283786998 0 2.1283049845 1.0599749605 -0.1505476025 0 -2.0059177651 -1.6831032844 -0.5430203411 0 2.6641397299 -1.3247210872 -1.4963554161 0 -2.6791066565 -3.1770679726 1.7124131889 0 3.3144840254 0.9291251207 -0.8678396336 0 -2.8176394972 -2.8058094239 -0.6836815713 0 -0.1209748225 3.4070729973 -1.3196192055 0 3.5563947149 -0.2654430111 -1.528439646 0 -3.1374151732 -3.5313969349 0.4540976921 0 0.6045970207 4.5432575335 0.2824735516 0 -1.7544542259 1.3579239621 -0.934826734 0 -2.2654292308 1.9470544632 0.6436000885 0 0.46324546 1.6069256144 2.7271706761 0 -1.0149885043 0.787096638 3.2279988208 0 0.5139270953 -0.1152078486 3.1537278156 0 0.7824831291 -2.0014190424 -0.7477813652 0 -1.5103375095 -1.7720813858 2.8140618174 0 1.9480586843 1.993618435 0.3708870396 0 -1.7504728186 -1.1224124982 -1.4370084396 0 2.8996490166 -2.241232997 -2.0230638853 0 -2.9554628113 -3.7749073046 2.5720188695 0 4.040191064 1.7309857758 -0.9213302055 0 -3.1991624154 -3.1219519673 -1.6466042188 0 -0.3508662616 2.9932213626 -2.2892203533 0 1.1188274707 5.3063313234 0.846613249 Gaussian 16 17-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4171,.2454,.8736;4.708,-.403,-2.2288;-3.9259,-4.6248,.329;-.5917,2.8837,-.1686;-.1204,3.6062,.8795;.6381,4.4631,-1.0728;-1.3911,1.682,.043;1.1837,.0185,-.0927;-1.5131,-1.2781,.71;-.0826,.6628,2.6697;1.4801,-1.1718,-.7764;-1.8682,-2.0489,1.8284;2.1283,1.06,-.1505;-2.0059,-1.6831,-.543;2.6641,-1.3247,-1.4964;-2.6791,-3.1771,1.7124;3.3145,.9291,-.8678;-2.8176,-2.8058,-.6837;-.121,3.4071,-1.3196;3.5564,-.2654,-1.5284;-3.1374,-3.5314,.4541;.6046,4.5433,.2825;-1.7545,1.3579,-.9348;-2.2654,1.9471,.6436;.4632,1.6069,2.7272;-1.015,.7871,3.228;.5139,-.1152,3.1537;.7825,-2.0014,-.7478;-1.5103,-1.7721,2.8141;1.9481,1.9936,.3709;-1.7505,-1.1224,-1.437;2.8996,-2.2412,-2.0231;-2.9555,-3.7749,2.572;4.0402,1.731,-.9213;-3.1992,-3.122,-1.6466;-.3509,2.9932,-2.2892;1.1188,5.3063,.8466; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF8/opt-b3l #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 flusilazole CONF8 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 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 604 A 582 A 582 926 604 82 82 1849.2555766566 37 37 37 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 -0.0372319057 0.000000 6.025995 0.000000 6.027161 9.945422 0.000000 2.842120 6.567675 8.230566 0.000000 3.373875 7.003425 9.084815 1.357429 0.000000 4.763575 6.448244 10.265759 2.196498 2.262985 0.000000 1.924196 6.834315 6.803099 1.458775 2.452995 3.619064 0.000000 1.883612 4.142615 6.917107 3.371595 3.939192 4.584027 3.068480 0.000000 1.883860 6.935756 4.143319 4.352207 5.081791 6.384975 3.036755 3.098115 0.000000 1.874006 6.934071 6.943192 3.639710 3.445223 5.382207 3.106521 3.106364 3.107041 0.000000 2.886233 3.622145 6.509280 4.594467 5.303970 5.705193 4.130307 1.404263 3.343644 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7.409819 6.619141 6.772793 4.232845 4.956997 7.532146 2.478062 6.173564 4.275806 8.745586 0.000000 4.190322 6.093448 8.813085 2.137088 3.235698 2.149055 2.870674 4.003597 5.346999 5.485766 4.794638 6.684312 3.802322 5.258937 5.325742 7.714029 4.440226 6.503190 1.079004 5.144353 7.606661 3.151052 2.545317 3.655332 5.267710 5.978942 6.327392 5.348546 7.077851 3.655193 4.429854 6.167350 8.730586 4.769250 6.776510 0.000000 5.288982 7.411929 11.150994 3.134594 2.104106 2.150841 4.481272 5.371027 7.092300 5.131248 6.688085 7.999109 4.477155 7.781215 7.200580 9.334987 5.188467 9.145731 3.136376 6.528957 9.817083 1.079337 5.197999 4.772751 4.201415 5.536032 5.922987 7.487218 7.803031 3.447899 7.401119 8.268742 10.101770 4.943995 9.792708 4.164604 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2572,-.693,.6266;-3.0949,4.2579,-.1252;6.0357,.3611,-.7241;-1.8,-2.1571,-.6779;-2.4466,-2.6967,.3867;-3.9329,-2.0462,-1.191;-.3523,-1.9783,-.6692;-.7711,.8684,.3969;2.065,-.3646,.2108;.0647,-1.395,2.3535;-.1954,2.0916,.0169;3.0754,-.5014,1.1759;-2.1628,.8351,.6028;2.4496,.0273,-1.0835;-.9681,3.2386,-.1594;4.4147,-.2597,.8731;-2.9529,1.9681,.4274;3.7807,.2739,-1.4098;-2.7049,-1.7698,-1.6008;-2.335,3.1495,.0476;4.7384,.1239,-.418;-3.7203,-2.6121,.0251;-.0597,-1.6531,-1.67;.1171,-2.9498,-.4924;-.9789,-1.6711,2.5187;.6686,-2.2976,2.484;.3571,-.6654,3.1135;.875,2.1608,-.1416;2.8231,-.8022,2.1869;-2.6504,-.0844,.9078;1.7015,.1541,-1.8602;-.5295,4.1854,-.4494;5.1975,-.3636,1.6141;-4.025,1.9446,.5771;4.0818,.5765,-2.4051;-2.4285,-1.3003,-2.5321;-4.5144,-2.9744,.6601; 0.3417572 0.1674035 0.1281867 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= 582 RedAO= T EigKep= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.14D-07 NBFU= 581 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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820636850 -1272.50820637 1 1.268093321736e+03 -6.683736613919e+03 2.293916741064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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 5.1404 241.20 0.0040 0.000 79 85 0.18251 80 85 0.24755 81 86 0.11995 82 83 0.52708 82 86 0.28564 -1272.31930117 2 Singlet-A 5.1783 239.43 0.0055 0.000 78 83 -0.23585 78 84 -0.27085 79 84 0.14424 80 83 0.20600 81 83 0.40311 81 84 -0.23930 82 84 0.20043 82 86 0.10653 3 Singlet-A 5.3777 230.55 0.0112 0.000 79 85 -0.13145 80 85 -0.18654 81 86 -0.12252 82 83 0.39318 82 84 0.33062 82 85 -0.11353 82 86 -0.37591 4 Singlet-A 5.4557 227.26 0.0100 0.000 81 83 -0.14293 81 84 0.15047 82 83 -0.21608 82 84 0.58165 82 86 0.20238 5 Singlet-A 5.5438 223.65 0.0643 0.000 78 83 0.15062 80 83 -0.31057 81 83 0.48727 81 84 0.29301 81 86 0.12253 82 86 -0.10031 6 Singlet-A 5.6397 219.84 0.0376 0.000 79 83 -0.17864 80 83 -0.23124 81 85 -0.34220 82 85 0.51062 7 Singlet-A 5.7101 217.13 0.0754 0.000 78 83 0.11516 78 84 -0.11388 79 83 -0.11978 79 84 0.11375 80 83 0.41347 80 84 -0.13197 81 84 0.45585 81 85 -0.13713 82 85 0.11146 8 Singlet-A 5.7403 215.99 0.0033 0.000 79 83 0.24018 80 83 0.23726 80 84 0.23943 81 84 -0.16958 81 85 -0.13326 81 86 0.44729 82 86 -0.22188 9 Singlet-A 5.7863 214.27 0.0084 0.000 79 83 0.43418 80 84 -0.27902 81 85 -0.39976 81 86 -0.11187 82 85 -0.15222 10 Singlet-A 5.8206 213.01 0.0214 0.000 78 83 0.17122 79 84 0.12434 80 84 0.49466 81 85 -0.14618 81 86 -0.37475 PT45924.900S 2021-07-17T06:57:37.000 -66.10934 -24.70423 -24.69656 -14.41485 -14.34683 -14.31319 -10.28019 -10.27184 -10.24696 -10.22652 -10.22078 -10.20788 -10.20622 -10.20238 -10.20126 -10.19801 -10.19716 -10.19336 -10.19248 -10.18859 -10.18167 -10.16040 -5.28251 -3.64105 -3.64055 -3.63994 -1.24333 -1.23536 -1.09268 -0.91579 -0.88554 -0.87665 -0.85238 -0.78129 -0.77480 -0.77198 -0.75997 -0.73439 -0.70642 -0.64771 -0.63998 -0.63912 -0.63388 -0.62257 -0.60841 -0.56927 -0.56072 -0.55146 -0.53107 -0.51212 -0.50707 -0.49447 -0.48957 -0.48608 -0.47823 -0.47368 -0.46477 -0.45714 -0.45595 -0.44793 -0.44456 -0.43418 -0.42678 -0.42254 -0.41622 -0.41491 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2.45136 2.47038 2.49526 2.50758 2.51909 2.55888 2.56782 2.59067 2.59243 2.59941 2.61184 2.61879 2.62520 2.63414 2.65742 2.66434 2.67217 2.67833 2.68498 2.68698 2.69294 2.70403 2.71064 2.71883 2.72206 2.72807 2.74697 2.75068 2.75877 2.76640 2.77687 2.78256 2.79235 2.79940 2.80603 2.82105 2.82884 2.83060 2.85228 2.85998 2.88455 2.90807 2.91640 2.92763 2.92956 2.93109 2.94131 2.94554 2.96998 2.97757 3.03310 3.04933 3.05972 3.07829 3.08282 3.11688 3.13244 3.17047 3.18588 3.19653 3.20042 3.27887 3.29745 3.31419 3.35489 3.36159 3.41906 3.44690 3.48488 3.51342 3.52245 3.56337 3.58156 3.58738 3.63262 3.65943 3.66921 3.67697 3.75089 3.76985 3.77549 3.78251 3.78387 3.79562 3.81215 3.82375 3.85534 3.86673 3.88098 3.94128 3.96834 3.97128 3.97761 3.97860 4.01085 4.10453 4.11635 4.14317 4.14430 4.15277 4.16588 4.17987 4.46388 4.64509 4.79458 4.81588 4.82813 4.86090 4.86807 5.05455 5.43126 5.92207 6.31562 6.32645 6.43055 6.43884 6.72296 6.72891 11.55834 11.63106 11.69262 23.55055 23.56304 23.85759 23.89606 23.90515 23.93704 23.94388 23.95084 23.96059 23.99095 24.02655 24.03537 24.07749 24.08746 24.15895 24.17135 35.46616 35.53236 35.67533 66.78417 66.79089 141.39557 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.121963 -0.181422 -0.174948 0.147773 -0.155705 -0.157295 -0.782204 0.177271 0.367311 -0.941349 0.392271 -0.029586 -0.505979 -0.738091 -0.167802 0.121746 -0.144785 0.075820 -0.051313 -0.201080 -0.458034 -0.093717 0.177912 0.218330 0.208142 0.182998 0.186306 0.159969 0.141321 0.144916 0.135774 0.135967 0.138936 0.137970 0.138174 0.133627 0.138813 -0.00000 2.6558 -0.5722 0.1729 2.7222 -156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890 -13.2050 -1.3420 14.5470 -0.5454 -2.7957 -2.0890 -21.2836 8.0712 -20.5199 46.8787 -1.2775 65.4888 27.7123 6.2812 -4.7902 3.9216 -7401.8490 -3180.2901 -909.7305 -131.6660 -84.9907 78.5129 -15.4741 -21.1213 -8.6312 -1749.2938 -1229.9166 -684.4424 -95.2903 -45.5842 -32.1710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMBITE PAULAPLA 2021-07-17T00:00:00.000 0 Electronic spectrum flusilazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5082064 RMSD=6.998e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.4171302523 0.2453599678 0.8736361836 0 4.7080160317 -0.4029781332 -2.2288057877 0 -3.9259408743 -4.6247863881 0.3290344928 0 -0.5917393422 2.8837218755 -0.1685750116 0 -0.1203533849 3.6061515598 0.8795209628 0 0.6380865695 4.4631397852 -1.0727700971 0 -1.3911483801 1.6819687096 0.0429886433 0 1.1837196193 0.0184750294 -0.0926950962 0 -1.5131037071 -1.2781193319 0.7099882564 0 -0.0826359826 0.6627746765 2.6696807426 0 1.4801288698 -1.1717802959 -0.7763524384 0 -1.8681715444 -2.048919843 1.8283786998 0 2.1283049845 1.0599749605 -0.1505476025 0 -2.0059177651 -1.6831032844 -0.5430203411 0 2.6641397299 -1.3247210872 -1.4963554161 0 -2.6791066565 -3.1770679726 1.7124131889 0 3.3144840254 0.9291251207 -0.8678396336 0 -2.8176394972 -2.8058094239 -0.6836815713 0 -0.1209748225 3.4070729973 -1.3196192055 0 3.5563947149 -0.2654430111 -1.528439646 0 -3.1374151732 -3.5313969349 0.4540976921 0 0.6045970207 4.5432575335 0.2824735516 0 -1.7544542259 1.3579239621 -0.934826734 0 -2.2654292308 1.9470544632 0.6436000885 0 0.46324546 1.6069256144 2.7271706761 0 -1.0149885043 0.787096638 3.2279988208 0 0.5139270953 -0.1152078486 3.1537278156 0 0.7824831291 -2.0014190424 -0.7477813652 0 -1.5103375095 -1.7720813858 2.8140618174 0 1.9480586843 1.993618435 0.3708870396 0 -1.7504728186 -1.1224124982 -1.4370084396 0 2.8996490166 -2.241232997 -2.0230638853 0 -2.9554628113 -3.7749073046 2.5720188695 0 4.040191064 1.7309857758 -0.9213302055 0 -3.1991624154 -3.1219519673 -1.6466042188 0 -0.3508662616 2.9932213626 -2.2892203533 0 1.1188274707 5.3063313234 0.846613249 Gaussian 16 17-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4171,.2454,.8736;4.708,-.403,-2.2288;-3.9259,-4.6248,.329;-.5917,2.8837,-.1686;-.1204,3.6062,.8795;.6381,4.4631,-1.0728;-1.3911,1.682,.043;1.1837,.0185,-.0927;-1.5131,-1.2781,.71;-.0826,.6628,2.6697;1.4801,-1.1718,-.7764;-1.8682,-2.0489,1.8284;2.1283,1.06,-.1505;-2.0059,-1.6831,-.543;2.6641,-1.3247,-1.4964;-2.6791,-3.1771,1.7124;3.3145,.9291,-.8678;-2.8176,-2.8058,-.6837;-.121,3.4071,-1.3196;3.5564,-.2654,-1.5284;-3.1374,-3.5314,.4541;.6046,4.5433,.2825;-1.7545,1.3579,-.9348;-2.2654,1.9471,.6436;.4632,1.6069,2.7272;-1.015,.7871,3.228;.5139,-.1152,3.1537;.7825,-2.0014,-.7478;-1.5103,-1.7721,2.8141;1.9481,1.9936,.3709;-1.7505,-1.1224,-1.437;2.8996,-2.2412,-2.0231;-2.9555,-3.7749,2.572;4.0402,1.731,-.9213;-3.1992,-3.122,-1.6466;-.3509,2.9932,-2.2892;1.1188,5.3063,.8466; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF8/opt-b3l #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 flusilazole CONF8 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 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1133 A 1001 A 1001 1455 1133 82 82 1849.2555766566 37 37 37 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 -0.0372319057 0.000000 6.025995 0.000000 6.027161 9.945422 0.000000 2.842120 6.567675 8.230566 0.000000 3.373875 7.003425 9.084815 1.357429 0.000000 4.763575 6.448244 10.265759 2.196498 2.262985 0.000000 1.924196 6.834315 6.803099 1.458775 2.452995 3.619064 0.000000 1.883612 4.142615 6.917107 3.371595 3.939192 4.584027 3.068480 0.000000 1.883860 6.935756 4.143319 4.352207 5.081791 6.384975 3.036755 3.098115 0.000000 1.874006 6.934071 6.943192 3.639710 3.445223 5.382207 3.106521 3.106364 3.107041 0.000000 2.886233 3.622145 6.509280 4.594467 5.303970 5.705193 4.130307 1.404263 3.343644 4.205112 0.000000 2.877633 7.900387 3.621814 5.472482 5.994584 7.556779 4.163496 4.156764 1.403924 3.353985 4.331872 0.000000 2.862130 3.621367 8.318678 3.274907 3.549721 3.827894 3.579230 1.407235 4.412150 3.605512 2.406760 5.436286 0.000000 2.872304 7.039709 3.619457 4.795415 5.792684 6.711758 3.470599 3.643069 1.406026 4.418552 3.531064 2.403400 4.976978 0.000000 4.192403 2.358712 7.592868 5.484044 6.140985 6.146841 5.277795 2.442556 4.724350 5.371292 1.394158 5.667466 2.790178 4.779825 0.000000 4.187254 8.820338 2.358860 6.680449 7.297465 8.782585 5.296796 5.328352 2.443445 4.733119 5.245414 1.394196 6.673407 2.787848 6.502128 0.000000 4.174352 2.359801 9.203379 4.423573 4.692318 4.437833 4.851738 2.443418 5.537786 4.911763 2.790525 6.557306 1.392354 5.935985 2.428539 7.709841 0.000000 4.182980 8.049627 2.358517 6.131128 7.129670 8.057981 4.764775 4.933226 2.444988 5.545842 4.598853 2.790129 6.300070 1.392533 5.736198 2.428640 7.182380 0.000000 3.859340 6.217899 9.039170 1.349229 2.208133 1.323777 2.538902 3.832775 5.292292 4.842226 4.881042 6.536853 3.454686 5.483248 5.493448 7.686883 4.259895 6.802670 0.000000 4.671166 1.354865 8.856604 5.382703 5.857132 5.575272 5.544365 2.787752 5.633461 5.632792 2.387040 6.623816 2.386370 5.824099 1.385359 7.606718 1.386328 6.913421 5.201349 0.000000 4.673313 8.862041 1.353852 6.929786 7.760686 8.972088 5.513405 5.618966 2.789467 5.641946 5.329494 2.386916 7.012425 2.385523 6.506283 1.385263 7.954293 1.386822 7.770930 7.707399 0.000000 4.457053 6.899987 10.226484 2.094928 1.326720 1.358023 3.496759 4.577094 6.209336 4.607515 5.877867 7.208412 3.826546 6.801750 6.468317 8.510632 4.661401 8.164187 2.093817 5.925885 8.901245 0.000000 2.509337 6.821926 6.488877 2.065698 3.319137 3.922454 1.092300 3.337091 3.116471 4.033693 4.109385 4.388032 3.972365 3.076458 5.199603 5.331886 5.087484 4.304662 2.648647 5.585053 5.267556 4.146480 0.000000 2.522873 7.899513 6.785672 2.082838 2.722060 4.207971 1.093330 4.019724 3.312423 3.243295 5.076672 4.186804 4.552195 3.827984 6.291627 5.250726 5.869929 4.965514 3.253393 6.595948 5.550649 3.886867 1.760568 0.000000 2.462623 6.827847 7.990635 3.335947 2.784116 4.756898 3.263318 3.315705 4.037136 1.092114 4.585840 4.428153 3.369398 5.255017 5.592554 5.812977 4.638219 6.470730 4.467477 5.584224 6.673378 3.823424 4.288405 3.450017 0.000000 2.488762 7.996610 6.794565 4.013937 3.776611 5.894282 3.329652 4.056119 3.294482 1.093826 5.108585 3.275645 4.622698 4.615670 6.349432 4.558606 5.961577 5.608901 5.323943 6.680501 5.554152 5.040627 4.266353 3.096485 1.762987 0.000000 2.489115 6.829704 6.930196 4.610182 4.407136 6.232172 4.066430 3.317492 3.381284 1.093364 4.182753 3.342183 3.860765 4.740660 5.263992 4.652724 5.010664 5.750164 5.728909 5.585864 5.682486 5.472990 4.902239 4.275335 1.774898 1.776866 0.000000 3.019285 4.489795 5.496439 5.107697 5.908306 6.474333 4.349406 2.161042 2.813889 4.418756 1.084355 3.696597 3.397066 2.813971 2.135162 4.406508 3.874730 3.689449 5.513168 3.364168 4.376180 6.627659 4.213813 5.178432 5.019697 5.178180 4.341853 0.000000 3.005066 8.122369 4.488700 5.605038 5.882167 7.655140 4.429844 4.348939 2.161280 2.826252 4.711085 1.084553 5.481712 3.394631 6.017150 2.133926 6.643178 3.874512 6.770619 6.840983 3.363332 7.124984 4.889856 4.371846 3.914111 2.639338 2.637850 4.242210 0.000000 2.983837 4.485470 8.849232 2.744791 2.671573 3.146221 3.369710 2.168021 4.774820 3.343549 3.399245 5.747174 1.084469 5.476079 3.874370 7.067273 2.129485 6.845327 3.022675 3.361182 7.509645 2.883291 3.977134 4.222561 2.811810 4.289339 3.774663 4.309328 5.666578 0.000000 2.997946 6.546496 4.485331 4.358979 5.512070 6.085744 3.191247 3.423199 2.165683 4.778438 3.297831 3.396325 4.632787 1.085744 4.419644 3.873348 5.494229 2.130768 4.815110 5.376393 3.362008 6.372032 2.530666 3.743760 5.448874 5.094061 5.216975 2.768312 4.307126 5.163068 0.000000 5.057177 2.586832 7.602787 6.472564 7.192866 7.139071 6.170172 3.431766 5.279162 6.272889 2.170957 6.132105 3.872888 5.154282 1.082996 6.778797 3.399677 5.899159 6.443785 2.140027 6.651842 7.524100 5.983216 7.164557 6.580966 7.215873 6.083652 2.483193 6.562459 4.956863 4.818595 0.000000 5.048781 9.651255 2.587489 7.578614 8.085940 9.698634 6.214545 6.214763 3.432420 5.287314 6.136965 2.171229 7.525500 3.870497 7.357650 1.082916 8.559952 3.399666 8.646387 8.457800 2.139625 9.333162 6.331378 6.077482 6.377755 5.000763 5.076264 5.304580 2.481589 7.884503 4.955808 7.599295 0.000000 5.029583 2.590229 10.267352 4.832207 4.906062 4.365995 5.516499 3.432020 6.523419 5.570829 3.873111 7.533746 2.167872 6.953744 3.400223 8.727804 1.082817 8.226106 4.503688 2.142048 9.005693 4.600144 5.806657 6.500503 5.110919 6.607776 5.696408 4.957179 7.552020 2.473018 6.476079 4.277052 9.563342 0.000000 5.042827 8.381840 2.586478 6.712030 7.818424 8.519823 5.403822 5.611290 3.434536 6.532014 5.143566 3.872782 6.936037 2.170718 6.134405 3.399484 7.710077 1.082925 7.225671 7.335609 2.141123 8.771851 4.760577 5.640188 7.409819 6.619141 6.772793 4.232845 4.956997 7.532146 2.478062 6.173564 4.275806 8.745586 0.000000 4.190322 6.093448 8.813085 2.137088 3.235698 2.149055 2.870674 4.003597 5.346999 5.485766 4.794638 6.684312 3.802322 5.258937 5.325742 7.714029 4.440226 6.503190 1.079004 5.144353 7.606661 3.151052 2.545317 3.655332 5.267710 5.978942 6.327392 5.348546 7.077851 3.655193 4.429854 6.167350 8.730586 4.769250 6.776510 0.000000 5.288982 7.411929 11.150994 3.134594 2.104106 2.150841 4.481272 5.371027 7.092300 5.131248 6.688085 7.999109 4.477155 7.781215 7.200580 9.334987 5.188467 9.145731 3.136376 6.528957 9.817083 1.079337 5.197999 4.772751 4.201415 5.536032 5.922987 7.487218 7.803031 3.447899 7.401119 8.268742 10.101770 4.943995 9.792708 4.164604 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2572,-.693,.6266;-3.0949,4.2579,-.1252;6.0357,.3611,-.7241;-1.8,-2.1571,-.6779;-2.4466,-2.6967,.3867;-3.9329,-2.0462,-1.191;-.3523,-1.9783,-.6692;-.7711,.8684,.3969;2.065,-.3646,.2108;.0647,-1.395,2.3535;-.1954,2.0916,.0169;3.0754,-.5014,1.1759;-2.1628,.8351,.6028;2.4496,.0273,-1.0835;-.9681,3.2386,-.1594;4.4147,-.2597,.8731;-2.9529,1.9681,.4274;3.7807,.2739,-1.4098;-2.7049,-1.7698,-1.6008;-2.335,3.1495,.0476;4.7384,.1239,-.418;-3.7203,-2.6121,.0251;-.0597,-1.6531,-1.67;.1171,-2.9498,-.4924;-.9789,-1.6711,2.5187;.6686,-2.2976,2.484;.3571,-.6654,3.1135;.875,2.1608,-.1416;2.8231,-.8022,2.1869;-2.6504,-.0844,.9078;1.7015,.1541,-1.8602;-.5295,4.1854,-.4494;5.1975,-.3636,1.6141;-4.025,1.9446,.5771;4.0818,.5765,-2.4051;-2.4285,-1.3003,-2.5321;-4.5144,-2.9744,.6601; 0.3417572 0.1674035 0.1281867 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= 1001 RedAO= T EigKep= 1.07D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.50D-07 NBFU= 997 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= 1099 1099 1099 1099 1099 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.51252920672 -1272.58170043722 -0.069171230502 -1272.58170991157 -0.000009474355 -1272.58205773569 -0.000347824113 -1272.58209783688 -0.000040101199 -1272.58210409289 -0.000006256004 -1272.58210506976 -0.000000976873 -1272.58210513481 -0.000000065046 -1272.58210514442 -0.000000009610 -1272.58210514500 -0.000000000582 -1272.58210514492 0.000000000075 -1272.58210514 11 1.267737193627e+03 -6.683901677204e+03 2.294364033681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837664195 LenY= 1836379373 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. PT35289.600S 2021-07-17T08:11:32.000 -66.10481 -24.70447 -24.69697 -14.41280 -14.34493 -14.31150 -10.27763 -10.26949 -10.24399 -10.22415 -10.21757 -10.20551 -10.20385 -10.19986 -10.19878 -10.19587 -10.19494 -10.19105 -10.19016 -10.18585 -10.17919 -10.15785 -5.27672 -3.63536 -3.63483 -3.63425 -1.24054 -1.23274 -1.08774 -0.91201 -0.88266 -0.87397 -0.84876 -0.77871 -0.77208 -0.76955 -0.75743 -0.73133 -0.70463 -0.64518 -0.63697 -0.63679 -0.63162 -0.62055 -0.60604 -0.56722 -0.55889 -0.54893 -0.52859 -0.50986 -0.50494 -0.49245 -0.48759 -0.48594 -0.47825 -0.47123 -0.46238 -0.45501 -0.45359 -0.44554 -0.44236 -0.43192 -0.42467 -0.42129 -0.41500 -0.41388 -0.40892 -0.38548 -0.37946 -0.36765 -0.36148 -0.35516 -0.33793 -0.32815 -0.32466 -0.29454 -0.28910 -0.28557 -0.27894 -0.27371 -0.26705 -0.26100 -0.04681 -0.04135 -0.03405 -0.03215 -0.01702 -0.01332 -0.00160 0.00585 0.00672 0.01711 0.01921 0.02243 0.02325 0.03071 0.03197 0.03802 0.04341 0.04504 0.04662 0.05196 0.05627 0.05903 0.06486 0.06981 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1.06957 1.07594 1.08453 1.09062 1.09516 1.09814 1.10789 1.10987 1.11972 1.12297 1.12849 1.13395 1.13672 1.14478 1.14920 1.15534 1.15820 1.16387 1.17344 1.17827 1.18283 1.18901 1.19415 1.19682 1.20025 1.20109 1.20752 1.21181 1.21503 1.21671 1.22121 1.22822 1.23110 1.23347 1.24767 1.24894 1.25178 1.25280 1.25758 1.26076 1.26280 1.26778 1.27436 1.27692 1.28070 1.28766 1.29107 1.29870 1.30204 1.30470 1.30736 1.31495 1.31989 1.32403 1.32694 1.33019 1.33598 1.34090 1.34580 1.35053 1.35195 1.35605 1.36444 1.36532 1.36780 1.37411 1.38290 1.38562 1.39043 1.39480 1.40189 1.40322 1.40868 1.41094 1.42132 1.42719 1.43151 1.43835 1.44295 1.44605 1.45738 1.46335 1.47072 1.47406 1.47720 1.48005 1.48461 1.49133 1.49369 1.49869 1.50272 1.51337 1.51915 1.52416 1.53033 1.53458 1.54112 1.54375 1.54587 1.55399 1.55834 1.56848 1.58045 1.58604 1.58724 1.58797 1.59670 1.60808 1.60962 1.61762 1.62869 1.63382 1.63591 1.64033 1.65251 1.66472 1.66982 1.68049 1.68391 1.69338 1.70123 1.71113 1.73306 1.73686 1.74707 1.74847 1.75166 1.75853 1.76877 1.77963 1.79028 1.79551 1.80225 1.81178 1.81903 1.82880 1.83230 1.84794 1.86117 1.86556 1.86903 1.88760 1.88883 1.88910 1.90910 1.91718 1.92504 1.93671 1.94549 1.95684 1.95887 1.96517 1.98814 1.99292 1.99947 2.01355 2.01993 2.02390 2.03521 2.04821 2.05027 2.05866 2.07337 2.07916 2.08539 2.09653 2.10832 2.11219 2.12429 2.13115 2.13878 2.15278 2.16650 2.17227 2.17730 2.18174 2.19505 2.20550 2.21553 2.23102 2.24028 2.25500 2.26667 2.28404 2.29454 2.30850 2.31165 2.32400 2.34815 2.35470 2.38180 2.39128 2.39997 2.40999 2.41432 2.42041 2.42415 2.43569 2.44560 2.48283 2.50101 2.50802 2.52561 2.54741 2.55135 2.55514 2.56359 2.57067 2.59064 2.60210 2.60867 2.63793 2.64113 2.65925 2.69113 2.71673 2.71943 2.73662 2.74045 2.74828 2.75152 2.76520 2.77493 2.78656 2.79241 2.79382 2.80422 2.80533 2.80880 2.81797 2.82546 2.83277 2.83825 2.84600 2.84726 2.85186 2.86872 2.87264 2.87804 2.88127 2.88527 2.89041 2.89798 2.90394 2.90761 2.91569 2.92066 2.92705 2.93723 2.94926 2.95967 2.96101 2.97076 2.97097 2.99130 3.00060 3.00999 3.01381 3.02380 3.04436 3.05091 3.05902 3.06745 3.08188 3.09054 3.09205 3.10620 3.11290 3.11522 3.11770 3.12345 3.13423 3.14653 3.14842 3.15744 3.17672 3.18174 3.18935 3.20102 3.20797 3.22282 3.23253 3.24099 3.24650 3.25096 3.25359 3.26463 3.26617 3.27165 3.28136 3.29059 3.29203 3.29726 3.30079 3.31118 3.32310 3.32989 3.33929 3.34115 3.35709 3.36428 3.37954 3.38302 3.39349 3.39509 3.39788 3.40918 3.41255 3.42097 3.42362 3.43888 3.44263 3.46280 3.47253 3.48462 3.48983 3.49494 3.50702 3.51733 3.52282 3.52924 3.53866 3.55152 3.56339 3.56785 3.57740 3.58168 3.61151 3.61679 3.61995 3.62301 3.63951 3.64856 3.65106 3.66026 3.66357 3.67454 3.68811 3.70233 3.70537 3.72822 3.75450 3.75973 3.76459 3.78719 3.80520 3.81625 3.82889 3.83296 3.84664 3.85057 3.86709 3.88382 3.88530 3.90831 3.92436 3.92980 3.95433 3.96512 3.97636 3.98000 3.99847 4.02100 4.02491 4.04171 4.05594 4.08073 4.08530 4.10547 4.11777 4.12507 4.13870 4.14915 4.16095 4.16985 4.18441 4.18909 4.20871 4.21206 4.22083 4.23091 4.23788 4.24672 4.25700 4.27160 4.28050 4.28999 4.29772 4.31776 4.32926 4.33036 4.34370 4.35445 4.35632 4.35982 4.36859 4.37359 4.38014 4.39284 4.39800 4.40399 4.41663 4.42263 4.43185 4.43732 4.46464 4.46800 4.47544 4.47923 4.49686 4.50041 4.51196 4.52248 4.52544 4.53367 4.54215 4.55011 4.55646 4.57418 4.57802 4.58835 4.59392 4.60235 4.62195 4.63027 4.63555 4.64195 4.66792 4.68147 4.68943 4.70045 4.71173 4.71691 4.71904 4.74287 4.76207 4.77581 4.78177 4.82705 4.83125 4.84527 4.86520 4.87294 4.87903 4.89876 4.90263 4.93238 4.93787 4.95488 4.98468 4.99448 5.00044 5.07475 5.07639 5.09981 5.11488 5.17772 5.20730 5.23110 5.24794 5.26115 5.27067 5.27438 5.29609 5.36088 5.40990 5.43777 5.47951 5.55477 5.57445 5.66296 5.74493 5.77401 5.79423 5.80965 5.82844 5.84997 5.86679 5.88077 5.94651 5.96216 6.05654 6.08442 6.10859 6.15203 6.21622 6.37594 6.43479 6.44396 6.49240 6.49973 6.52073 6.62042 6.62792 6.64892 6.65670 6.68059 6.74234 6.74780 6.75007 6.75466 6.83576 6.84460 6.85707 6.86567 6.91814 6.92467 7.07773 7.09902 7.10975 7.12650 7.16183 7.17156 7.18195 7.18691 7.19987 7.22543 7.22977 7.23460 7.24265 7.24623 7.25544 7.26249 7.26817 7.28078 7.29525 7.32475 7.33559 7.34992 7.35464 7.36898 7.37677 7.38304 7.40001 7.40962 7.42876 7.44665 7.45386 7.45830 7.46491 7.47166 7.48434 7.49956 7.50571 7.57261 7.58281 7.59147 7.59784 7.61459 7.62190 7.62999 7.63673 7.65047 7.65238 7.66612 7.72058 7.72866 7.78924 7.79532 7.84183 7.85604 7.88707 7.90831 7.91664 7.92333 7.93959 7.94493 7.95352 7.95903 7.97278 7.98452 8.00901 8.05443 8.08165 8.08867 8.09727 8.20525 8.24901 8.25856 8.28476 8.29824 8.30163 8.31011 8.41531 8.42755 8.46100 8.47216 8.85743 8.86778 9.34428 9.35574 10.16703 10.45065 10.49920 10.52775 10.55912 10.56737 10.65342 10.69972 10.78008 10.90658 10.94962 11.08691 11.26592 11.45804 11.97571 12.08366 12.15978 12.28683 19.32025 19.32884 19.33887 19.34612 19.37506 19.38327 19.47412 19.48213 19.73704 19.74315 24.00158 24.02558 24.20626 24.29860 24.91810 24.92528 24.93653 24.94561 24.98168 25.14684 25.33634 25.34375 25.38860 25.39658 25.76383 25.77571 36.15627 36.20715 36.33200 67.01082 67.02060 142.15048 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.200547 -0.534941 -0.532416 -0.089747 -0.621236 -0.869616 -0.429833 -0.033559 0.190960 -0.798042 -0.061480 -0.049086 0.024148 0.127512 -0.333454 -0.357404 -0.145581 -0.215671 0.383202 0.095705 0.104119 0.436119 0.171131 0.179697 0.188590 0.174720 0.172872 0.182973 0.153674 0.165002 0.145769 0.146403 0.149140 0.149684 0.149012 0.198272 0.182814 -0.00000 2.6388 -0.4804 0.1527 2.6866 -155.1201 -143.9128 -128.8463 -0.8482 -2.8594 -2.0253 -12.4937 -1.2864 13.7801 -0.8482 -2.8594 -2.0253 -15.1982 10.4443 -20.2684 44.2259 0.7733 62.4437 26.5683 6.3104 -4.6818 4.1651 -7318.7612 -3156.6634 -910.2568 -130.4802 -91.2640 65.2188 -15.1805 -21.1126 -8.0931 -1733.6321 -1228.0444 -681.6505 -93.4536 -44.7419 -32.2003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMBITE PAULAPLA 2021-07-17T00:00:00.000 0 Single Point flusilazole CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5821051 RMSD=7.941e-09 Dipole=-0.7627312,-0.66007,0.3158088 Quadrupole=-1.7952868,-6.6689742,8.464261,-3.419756,5.1595272,2.297414 PG=C01 [X(C16H15F2N3Si1)] 0 -0.4171302523 0.2453599678 0.8736361836 0 4.7080160317 -0.4029781332 -2.2288057877 0 -3.9259408743 -4.6247863881 0.3290344928 0 -0.5917393422 2.8837218755 -0.1685750116 0 -0.1203533849 3.6061515598 0.8795209628 0 0.6380865695 4.4631397852 -1.0727700971 0 -1.3911483801 1.6819687096 0.0429886433 0 1.1837196193 0.0184750294 -0.0926950962 0 -1.5131037071 -1.2781193319 0.7099882564 0 -0.0826359826 0.6627746765 2.6696807426 0 1.4801288698 -1.1717802959 -0.7763524384 0 -1.8681715444 -2.048919843 1.8283786998 0 2.1283049845 1.0599749605 -0.1505476025 0 -2.0059177651 -1.6831032844 -0.5430203411 0 2.6641397299 -1.3247210872 -1.4963554161 0 -2.6791066565 -3.1770679726 1.7124131889 0 3.3144840254 0.9291251207 -0.8678396336 0 -2.8176394972 -2.8058094239 -0.6836815713 0 -0.1209748225 3.4070729973 -1.3196192055 0 3.5563947149 -0.2654430111 -1.528439646 0 -3.1374151732 -3.5313969349 0.4540976921 0 0.6045970207 4.5432575335 0.2824735516 0 -1.7544542259 1.3579239621 -0.934826734 0 -2.2654292308 1.9470544632 0.6436000885 0 0.46324546 1.6069256144 2.7271706761 0 -1.0149885043 0.787096638 3.2279988208 0 0.5139270953 -0.1152078486 3.1537278156 0 0.7824831291 -2.0014190424 -0.7477813652 0 -1.5103375095 -1.7720813858 2.8140618174 0 1.9480586843 1.993618435 0.3708870396 0 -1.7504728186 -1.1224124982 -1.4370084396 0 2.8996490166 -2.241232997 -2.0230638853 0 -2.9554628113 -3.7749073046 2.5720188695 0 4.040191064 1.7309857758 -0.9213302055 0 -3.1991624154 -3.1219519673 -1.6466042188 0 -0.3508662616 2.9932213626 -2.2892203533 0 1.1188274707 5.3063313234 0.846613249