Gaussian 16 GINC-HAMILTON22 APULGAR Optimization silthiofam CONF2 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 72 72 516 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C13H21NOSSi)] C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 246.29569999999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5713,-.4344,-.3442;.9689,2.1861,.0537;-1.4871,.7341,1.244;-2.2329,-1.1015,.1674;1.0719,.2996,.0242;.1398,-.6795,.2759;-.498,2.8315,-.9334;2.5401,2.7778,-.8168;1.0023,2.8317,1.8156;.6502,-2.0151,.192;1.9782,-2.0261,-.1361;-1.2495,-.2814,.6159;-.1135,-3.2738,.4773;2.8773,-3.2086,-.29;-3.6351,-.7726,.3141;-4.1515,.0417,-.8334;-5.1446,-.3343,-1.6266;-.3732,3.8994,-1.1241;-.5708,2.3369,-1.9034;-1.4423,2.6969,-.4103;3.4503,2.4697,-.2996;2.607,2.4195,-1.8452;2.5535,3.8689,-.8546;1.8911,2.4795,2.3411;1.0253,3.9231,1.8288;.1284,2.5013,2.3728;-.8376,-3.1374,1.2787;-.6576,-3.6401,-.3978;.5586,-4.076,.7793;2.5136,-3.8906,-1.0597;3.8873,-2.9133,-.5704;2.9545,-3.7725,.6415;-1.9964,-1.7794,-.5369;-4.2041,-1.6997,.4098;-3.7503,-.2233,1.2485;-3.6527,.9913,-.9999;-5.4866,.2862,-2.4434;-5.6624,-1.2761,-1.4859; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500014/Gau-1925460.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500014/" chk=opt-b3lyp-pople.chk #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 silthiofam CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7096 1.7113 1.8895 1.8822 1.8912 1.8767 1.2175 1.3568 1.4477 1.0057 1.3751 1.4323 1.4846 1.092 1.0913 1.0879 1.0913 1.091 1.0919 1.0909 1.0918 1.0878 1.368 1.4996 1.4935 1.0886 1.0936 1.0893 1.0908 1.089 1.0916 1.4988 1.0919 1.09 1.3255 1.0855 1.0813 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.9643 112.1251 105.0624 110.9266 107.3844 112.8472 108.0418 122.0891 117.9364 116.8611 118.6738 109.1653 132.1487 114.3096 119.0341 126.6509 109.7485 111.2704 112.4548 107.1907 107.7068 108.2668 112.7307 112.4627 109.8044 107.634 106.753 107.1445 110.8375 110.8329 111.2282 107.4437 108.0422 108.317 111.5607 126.1585 122.2286 110.9876 121.0165 127.9872 122.2279 121.6298 116.1334 111.9422 112.4732 110.8939 107.4627 107.376 106.3843 111.5322 111.722 111.3214 107.288 107.6263 107.1101 112.3055 108.7065 107.6762 110.4168 110.2496 107.3182 124.2081 115.7489 120.0418 121.7564 121.7837 116.458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 38 177.8224 -1.0623 0.84 -178.1678 131.3582 -50.0628 15.0358 -166.3851 -101.47 77.109 -164.5007 -46.0283 75.629 -49.5875 68.8848 -169.4578 69.3644 -172.1632 -50.5058 -61.8396 60.0728 179.277 178.6255 -59.4622 59.742 56.6282 178.5406 -62.2552 56.1518 175.3621 -64.0709 -177.0734 -57.8631 62.7039 -58.504 60.7063 -178.7267 4.9084 -174.0223 164.3245 -14.6062 88.01 -149.5103 -33.5491 -71.6142 50.8655 166.8266 1.0373 -179.7551 -177.6428 1.5648 -0.4394 176.9654 -179.5758 -2.171 -33.3685 145.5692 145.7314 -35.3309 -0.3803 178.5407 -177.9034 1.0176 -34.4673 86.6475 -154.3623 142.6792 -96.2059 22.7843 -121.9736 -1.9022 117.7982 59.2019 179.2733 -61.0263 120.4089 -59.195 -1.0979 179.2982 -119.5144 60.8817 179.9187 0.4316 -0.4935 -179.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 516 A 808 533 1504.7433482754 38 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= 516 RedAO= T EigKep= 1.15D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 8.09D-07 NBFU= 514 Berny optimization. local minimum Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00103 0.00159 0.00604 0.00772 0.00872 0.01001 0.01073 0.01309 0.01388 0.01467 0.01527 0.01536 0.01763 0.01895 0.02248 0.02288 0.03079 0.03104 0.03629 0.04520 0.05194 0.05233 0.05494 0.05726 0.05936 0.05987 0.06061 0.06070 0.06166 0.06419 0.06550 0.07130 0.07203 0.07226 0.07265 0.09974 0.12480 0.13263 0.14048 0.14685 0.15541 0.15750 0.15914 0.15960 0.15988 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16011 0.16028 0.16083 0.16210 0.16389 0.20064 0.20557 0.20582 0.20864 0.21870 0.22016 0.22392 0.24539 0.24731 0.24958 0.25130 0.25269 0.25982 0.28594 0.30491 0.32480 0.32733 0.33229 0.33814 0.34411 0.34489 0.34586 0.34594 0.34617 0.34622 0.34670 0.34686 0.34697 0.34710 0.34778 0.34863 0.34881 0.34926 0.34954 0.35178 0.35254 0.35340 0.35500 0.35811 0.36952 0.38592 0.40313 0.44587 0.47017 0.50391 0.54338 0.60144 0.66243 0.96024 -1.91093869e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.28492 3.28156 3.58830 3.56063 3.57124 3.55016 2.31811 2.58685 2.76189 1.90600 2.61386 2.72318 2.82563 2.06898 2.06721 2.06190 2.06760 2.06697 2.06863 2.06740 2.06923 2.06243 2.59483 2.85082 2.83764 2.06117 2.07283 2.06364 2.06727 2.06267 2.06981 2.84519 2.06705 2.06353 2.51425 2.05522 2.04865 2.05328 1.63328 1.92232 1.86043 1.91898 1.90087 1.94588 1.91329 2.13119 2.05474 2.04851 2.09564 1.90016 2.28739 2.00146 2.09313 2.18860 1.91879 1.94039 1.93232 1.88223 1.88865 1.90000 1.95451 1.95174 1.91526 1.88366 1.87453 1.88101 1.93598 1.93484 1.90999 1.88513 1.89483 1.90226 1.95452 2.19288 2.13488 1.93517 2.11716 2.23061 2.13022 2.13540 2.01740 1.94488 1.95631 1.93476 1.87432 1.88462 1.86519 1.93878 1.94890 1.93905 1.87943 1.87789 1.87665 1.95495 1.90257 1.85814 1.93228 1.92386 1.88949 2.17116 2.01070 2.10130 2.12440 2.12085 2.03789 3.12342 -0.01728 0.01334 -3.10646 2.31823 -0.82448 0.25867 -2.88404 -1.81390 1.32658 -2.99345 -0.91046 1.20386 -0.95900 1.12400 -3.04487 1.15446 -3.04572 -0.93141 -1.05490 1.06187 -3.13493 -3.12852 -1.01175 1.07464 1.02139 3.13815 -1.05865 1.02524 3.11953 -1.06495 -3.12075 -1.02647 1.07223 -1.01455 1.07973 -3.10475 0.09639 -3.02610 2.89875 -0.22373 1.63284 -2.50587 -0.47124 -1.17067 0.97381 3.00843 0.01731 -3.12474 -3.12326 0.01787 -0.00786 3.08849 3.13423 -0.05261 -0.71657 2.40586 2.42451 -0.73625 -0.00566 3.11236 -3.10375 0.01427 -0.50751 1.59363 -2.60702 2.58443 -1.59761 0.48492 -2.21944 -0.12108 1.97394 0.94793 3.04629 -1.14188 2.12681 -1.00696 -0.00075 -3.13451 -2.09090 1.05851 3.13575 0.00446 -0.01405 3.13784 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00010 0.00001 -0.00002 0.00007 -0.00013 -0.00001 -0.00008 0.00004 -0.00009 0.00003 0.00021 0.00022 0.00016 0.00018 0.00019 0.00013 0.00017 0.00018 0.00013 0.00008 0.00009 0.00008 0.00017 0.00018 0.00017 0.00013 0.00014 0.00014 -0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00011 -0.00008 0.00011 0.00014 0.00011 0.00013 0.00009 -0.00012 -0.00010 -0.00014 0.00001 0.00005 -0.00010 -0.00006 -0.00002 -0.00005 -0.00006 -0.00009 0.00012 0.00009 0.00016 0.00013 0.00002 -0.00007 0.00005 -0.00005 0.00043 0.00046 0.00046 0.00039 0.00043 0.00043 -0.00084 -0.00084 -0.00083 -0.00073 -0.00074 -0.00073 0.00006 0.00006 0.00004 0.00003 0.00009 0.00008 -0.00002 -0.00001 -0.00001 0.00000 3.28492 3.28158 3.58833 3.56064 3.57124 3.55014 2.31811 2.58683 2.76188 1.90601 2.61386 2.72323 2.82568 2.06898 2.06722 2.06190 2.06761 2.06697 2.06864 2.06741 2.06923 2.06243 2.59483 2.85083 2.83764 2.06116 2.07283 2.06366 2.06728 2.06268 2.06983 2.84519 2.06707 2.06354 2.51426 2.05523 2.04866 2.05329 1.63327 1.92224 1.86045 1.91903 1.90086 1.94592 1.91327 2.13123 2.05478 2.04850 2.09560 1.90018 2.28741 2.00144 2.09314 2.18860 1.91888 1.94032 1.93232 1.88223 1.88863 1.89999 1.95453 1.95174 1.91528 1.88365 1.87450 1.88100 1.93597 1.93486 1.91002 1.88512 1.89481 1.90225 1.95452 2.19290 2.13486 1.93518 2.11713 2.23063 2.13022 2.13539 2.01741 1.94489 1.95632 1.93475 1.87433 1.88460 1.86519 1.93879 1.94890 1.93907 1.87941 1.87787 1.87664 1.95497 1.90258 1.85815 1.93227 1.92387 1.88945 2.17116 2.01072 2.10128 2.12440 2.12087 2.03787 3.12352 -0.01728 0.01332 -3.10639 2.31810 -0.82449 0.25860 -2.88400 -1.81399 1.32661 -2.99324 -0.91024 1.20403 -0.95882 1.12419 -3.04474 1.15464 -3.04554 -0.93128 -1.05482 1.06195 -3.13485 -3.12835 -1.01158 1.07481 1.02152 3.13829 -1.05851 1.02524 3.11952 -1.06495 -3.12079 -1.02652 1.07221 -1.01459 1.07969 -3.10478 0.09628 -3.02618 2.89886 -0.22360 1.63295 -2.50574 -0.47115 -1.17078 0.97371 3.00829 0.01732 -3.12469 -3.12336 0.01781 -0.00788 3.08844 3.13416 -0.05270 -0.71645 2.40594 2.42467 -0.73612 -0.00564 3.11229 -3.10370 0.01423 -0.50708 1.59409 -2.60656 2.58483 -1.59718 0.48535 -2.22027 -0.12192 1.97311 0.94720 3.04556 -1.14260 2.12687 -1.00691 -0.00071 -3.13448 -2.09082 1.05859 3.13573 0.00445 -0.01406 3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001510 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.554713e-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 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7383 1.7365 1.8988 1.8842 1.8898 1.8787 1.2267 1.3689 1.4615 1.0086 1.3832 1.441 1.4953 1.0949 1.0939 1.0911 1.0941 1.0938 1.0947 1.094 1.095 1.0914 1.3731 1.5086 1.5016 1.0907 1.0969 1.092 1.094 1.0915 1.0953 1.5056 1.0938 1.092 1.3305 1.0876 1.0841 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.5799 110.1409 106.595 109.9496 108.912 111.4905 109.6237 122.1081 117.7279 117.3709 120.0713 108.8711 131.0577 114.6751 119.9274 125.3975 109.9385 111.1761 110.7136 107.8439 108.2115 108.8621 111.9852 111.8267 109.7366 107.9255 107.4024 107.7738 110.9232 110.8583 109.4343 108.01 108.5657 108.9914 111.9857 125.6427 122.3193 110.8773 121.3043 127.8046 122.0526 122.3494 115.5885 111.4334 112.0882 110.8537 107.3906 107.981 106.8676 111.0837 111.6636 111.0993 107.6832 107.5953 107.5239 112.0104 109.009 106.4638 110.7113 110.2291 108.2599 124.3981 115.2047 120.3956 121.7192 121.516 116.7623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 178.9586 -0.9903 0.7642 -177.9869 132.8248 -47.2393 14.8209 -165.2432 -103.9287 76.0072 -171.5122 -52.1652 68.9762 -54.9467 64.4003 -174.4583 66.146 -174.5071 -53.3657 -60.4411 60.8405 -179.6183 -179.2508 -57.9691 61.5721 58.5212 179.8029 -60.6559 58.7421 178.7357 -61.0173 -178.8061 -58.8125 61.4345 -58.1294 61.8642 -177.8888 5.5227 -173.3827 166.0864 -12.819 93.555 -143.5757 -27.0001 -67.0743 55.795 172.3706 0.992 -179.0346 -178.9494 1.0241 -0.4503 176.9574 179.5779 -3.0144 -41.0563 137.8454 138.9141 -42.1841 -0.3244 178.3251 -177.8316 0.8179 -29.0782 91.3086 -149.3715 148.0772 -91.5361 27.7839 -127.1644 -6.9371 113.0983 54.3125 174.5398 -65.4248 121.8571 -57.6947 -0.0427 -179.5945 -119.7999 60.6483 179.6652 0.2555 -0.805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0375165675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 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2.438354 3.802785 4.971929 5.964593 5.565202 0.000000 6.960890 6.448589 3.727119 2.091406 5.666623 4.485140 5.808484 8.149641 7.003750 4.895537 6.234957 3.289825 4.415335 7.292966 1.093838 2.151329 2.645152 6.689887 5.749094 4.964152 8.733219 8.209077 8.783868 7.653530 7.713466 6.267437 3.757826 4.183921 5.367202 7.161062 8.242542 7.548374 2.456761 0.000000 6.536416 5.377264 2.403646 2.057446 4.989612 4.026776 4.749809 7.205606 5.609866 4.869812 6.170207 2.553492 4.810748 7.441560 1.091972 2.143880 3.211761 5.530731 4.995682 3.768375 7.804428 7.461472 7.713441 6.332844 6.222158 4.776560 4.081477 4.934463 5.787473 7.563612 8.310131 7.673808 2.958408 1.771267 0.000000 6.430440 4.827916 3.282534 2.777040 4.886224 4.369858 3.449883 6.340852 5.675396 5.419343 6.468888 3.231499 5.786160 7.820066 2.200981 1.087576 2.101732 4.086086 3.311644 2.636142 7.201719 6.339134 6.708902 6.608716 6.072615 5.214475 5.487138 5.642950 6.875621 7.859226 8.496120 8.376398 3.205903 3.094766 2.556365 0.000000 8.399703 7.138785 5.600836 4.422509 7.044026 6.397016 5.636152 8.466117 8.115066 7.146091 8.208244 5.347904 7.182044 9.377278 3.500457 2.112376 1.084100 6.129987 5.213731 4.973841 9.373264 8.265115 8.815704 9.047779 8.471064 7.660665 6.913969 6.705324 8.241347 9.162182 10.091542 9.982307 4.482575 3.727079 4.126111 2.450820 0.000000 8.403475 7.608686 5.456684 3.844326 7.117420 6.159890 6.439838 9.113356 8.453070 6.650418 7.853503 5.054409 6.314801 8.894952 2.767152 2.112379 1.086550 7.137504 6.109281 5.668319 9.888451 8.974876 9.621245 9.269591 8.985435 7.849216 5.910837 5.782863 7.301341 8.601368 9.747977 9.353117 3.863209 2.445541 3.512856 3.077692 1.848427 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6105,.5901,-.5198;-1.1194,-2.1399,-.0112;1.3054,-.711,1.5204;2.2028,.9518,.2591;-1.168,-.2417,-.0207;-.2071,.6934,.319;.4592,-2.7526,-.8376;-2.606,-2.723,-1.0218;-1.2655,-2.7761,1.7505;-.6338,2.0647,.2006;-1.9295,2.1634,-.2431;1.1469,.2432,.7659;.1877,3.2758,.5671;-2.7363,3.4116,-.458;3.5892,.549,.4863;4.1163,-.3134,-.6296;5.1853,-.0202,-1.3655;.4157,-3.839,-.9664;.5877,-2.3028,-1.8265;1.3316,-2.5163,-.2264;-3.5526,-2.3823,-.5918;-2.559,-2.3689,-2.0556;-2.6315,-3.8171,-1.0442;-2.1948,-2.4323,2.2142;-1.2615,-3.8708,1.7713;-.4252,-2.4066,2.3408;.8941,3.051,1.3671;.7662,3.6548,-.2843;-.4536,4.0932,.9035;-2.2137,4.1089,-1.1194;-3.7063,3.1919,-.9077;-2.9215,3.9293,.4892;2.0218,1.5769,-.5114;4.2053,1.4448,.6069;3.6007,-.0034,1.4281;3.5517,-1.2237,-.8177;5.5303,-.6765,-2.1563;5.7606,.8858,-1.1957; 0.4290904 0.3028252 0.2045957 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= 530 530 530 530 530 MxSgAt= 38 MxSgA2= 38. 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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 1.24D-07 NBFU= 515 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= 528 528 528 528 528 MxSgAt= 38 MxSgA2= 38. 1 3.52280761e-01 1.33561480e+00 -6.09466238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014903938 0.004384594 -0.004049975 0.001181530 0.003073884 -0.001132927 -0.004703973 0.013985885 0.008991466 -0.001679995 -0.006469883 -0.002350811 -0.003038343 0.010002421 0.000754913 -0.004008305 -0.001469142 0.001398022 -0.001137715 0.000094744 0.000189624 0.000416642 0.001687332 -0.000230999 -0.000876232 0.000167361 0.000829428 -0.002767809 -0.002185175 0.000567121 0.001440793 -0.007585257 -0.000171096 0.007046431 -0.005562459 -0.003807573 -0.000786343 -0.003574072 0.001648122 0.002677591 -0.002661281 -0.000554436 -0.006772405 -0.000611300 0.002694485 0.001050750 0.002896317 -0.000006025 -0.003445055 -0.001031984 -0.002974378 0.001090422 0.002113773 -0.000000934 0.000515802 -0.001461047 -0.001574118 -0.001195272 -0.001657087 0.002102972 0.001190270 -0.001126615 0.001349898 -0.000526898 -0.001183492 -0.001738319 -0.000645350 0.002227302 0.000290390 0.002121616 -0.001135912 0.000380838 0.000112117 0.002364272 -0.000800568 -0.002422188 -0.001573973 -0.000035500 -0.001484570 0.001040889 0.000926466 -0.001280245 -0.000539588 -0.001957422 0.001309408 -0.001253687 0.000270492 -0.001185561 -0.001541348 -0.001416676 0.001727132 0.000821481 -0.000533654 -0.000187695 -0.001269231 0.001922810 0.000694343 -0.001494300 -0.001264021 -0.000773047 -0.001438052 -0.000265756 0.001375414 0.001509683 0.001119301 0.001401448 0.000932070 0.000439887 -0.000617960 0.001293602 -0.001530733 -0.000720683 -0.001770726 0.000519686 0.014903938 0.003167845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1325.99841770329 -1325.99841832466 -0.000000621375 -1325.99841832736 -0.000000002702 -1325.99841833164 -0.000000004277 -1325.99841833187 -0.000000000225 -1325.99841833197 -0.000000000108 -1325.99841833213 -0.000000000155 -1325.99841833202 0.000000000112 -1325.99841833 8 1.321990489351e+03 -6.114903247958e+03 1.969741779640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999026 LenY= 1414714404 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) PT83990.300S Mon Oct 7 16:10:01 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.503790 1.351286 -0.307142 0.024144 0.552496 0.802230 -0.827555 -0.817379 -0.829973 -0.434031 0.075226 -0.976345 -0.753291 -0.216666 -0.431563 0.260794 -0.410072 0.159912 0.164353 0.184608 0.166185 0.174335 0.159504 0.161968 0.155801 0.204437 0.168848 0.156456 0.147982 0.163405 0.142083 0.164078 0.227868 0.140882 0.193473 0.147686 0.135162 0.122605 -0.00000 -88.87502 -66.08165 -19.09173 -14.34560 -10.27948 -10.21661 -10.20602 -10.18808 -10.18761 -10.18683 -10.18564 -10.18535 -10.17956 -10.17610 -10.14061 -10.13760 -10.13078 -7.96127 -5.92408 -5.92016 -5.91759 -5.25387 -3.61288 -3.61177 -3.61119 -1.04504 -0.93302 -0.88735 -0.79972 -0.77832 -0.76948 -0.71905 -0.70992 -0.69254 -0.67417 -0.66890 -0.66384 -0.60797 -0.57598 -0.56952 -0.53923 -0.51346 -0.48631 -0.46935 -0.46095 -0.46054 -0.44666 -0.43485 -0.42562 -0.42228 -0.41586 -0.41094 -0.40632 -0.40375 -0.39747 -0.39400 -0.38922 -0.38459 -0.38136 -0.37504 -0.37363 -0.36556 -0.35701 -0.33906 -0.31604 -0.29903 -0.29611 -0.28900 -0.26681 -0.26287 -0.24993 -0.22900 -0.03795 -0.01511 -0.00908 -0.00042 0.00153 0.00385 0.01673 0.01883 0.02096 0.02451 0.02888 0.03359 0.03816 0.04429 0.04715 0.05517 0.05576 0.05813 0.06255 0.06720 0.06954 0.07208 0.07354 0.07540 0.07782 0.08552 0.08827 0.08996 0.09242 0.09780 0.09847 0.10182 0.10653 0.10812 0.11165 0.11380 0.12079 0.12181 0.12491 0.13139 0.13463 0.13613 0.14151 0.14551 0.14877 0.14964 0.15717 0.15917 0.16185 0.16688 0.17024 0.17336 0.17359 0.17701 0.17749 0.18366 0.18546 0.19020 0.19228 0.19426 0.19718 0.19949 0.20350 0.20512 0.20917 0.21228 0.21724 0.21835 0.21984 0.22344 0.22549 0.23172 0.23275 0.23531 0.23611 0.24221 0.24952 0.25168 0.25712 0.26358 0.26891 0.27284 0.27658 0.28105 0.28937 0.29132 0.29458 0.30005 0.30350 0.30554 0.31199 0.31544 0.31781 0.32687 0.32734 0.33647 0.33955 0.34123 0.35105 0.35792 0.35969 0.36205 0.37302 0.38185 0.38850 0.39167 0.39773 0.40695 0.41470 0.42330 0.43074 0.43333 0.43920 0.44594 0.45562 0.46466 0.46924 0.48114 0.49115 0.49831 0.49963 0.51643 0.52972 0.53112 0.53953 0.55191 0.56256 0.56436 0.56723 0.57057 0.57822 0.58125 0.59166 0.59484 0.59793 0.60664 0.61568 0.61772 0.61875 0.63014 0.63060 0.63951 0.64542 0.65099 0.65414 0.65758 0.66084 0.66759 0.67445 0.67880 0.68615 0.68858 0.69934 0.70349 0.70661 0.71286 0.71345 0.72399 0.72638 0.73504 0.73548 0.75002 0.75049 0.75896 0.75948 0.77407 0.77506 0.77921 0.78567 0.79152 0.79988 0.80539 0.81674 0.82144 0.82831 0.83689 0.85193 0.85957 0.86328 0.87546 0.87943 0.88974 0.89644 0.90531 0.91699 0.92934 0.93800 0.95165 0.95398 0.96627 0.97876 0.99129 0.99412 0.99830 1.01122 1.01672 1.03648 1.05313 1.06061 1.07719 1.07958 1.09019 1.10112 1.11808 1.12870 1.13771 1.14641 1.15213 1.16927 1.17060 1.20509 1.21714 1.23489 1.24367 1.26505 1.27067 1.27361 1.30005 1.31563 1.32852 1.36635 1.38508 1.38914 1.40234 1.42398 1.43077 1.44274 1.45090 1.45722 1.46490 1.46760 1.47182 1.47406 1.49355 1.49555 1.50338 1.53953 1.54370 1.54997 1.55817 1.56464 1.56867 1.58021 1.58560 1.59132 1.59686 1.60135 1.60901 1.61593 1.62345 1.62815 1.63537 1.63893 1.64427 1.65015 1.65560 1.66048 1.67303 1.68169 1.68720 1.69273 1.70657 1.71580 1.72449 1.73084 1.74322 1.75545 1.75815 1.77808 1.78468 1.79716 1.80641 1.81608 1.81949 1.82823 1.83650 1.83859 1.84390 1.85356 1.86323 1.87181 1.88477 1.89315 1.89967 1.94601 1.96856 1.97801 1.98576 2.00380 2.00633 2.03568 2.04685 2.05810 2.06628 2.07358 2.08559 2.10281 2.10892 2.11967 2.13871 2.14117 2.15240 2.17793 2.18109 2.19326 2.19860 2.20938 2.21469 2.22481 2.23741 2.24607 2.26354 2.27829 2.29122 2.30356 2.30741 2.31973 2.36074 2.37837 2.42469 2.43626 2.43959 2.45801 2.46531 2.47716 2.48481 2.49031 2.50849 2.51453 2.52300 2.53376 2.53759 2.54358 2.54992 2.55660 2.56406 2.56612 2.57146 2.57456 2.58751 2.60074 2.60984 2.61488 2.61893 2.63647 2.64783 2.67932 2.68484 2.68674 2.69286 2.70441 2.70861 2.71241 2.72824 2.73817 2.75651 2.78335 2.79628 2.81815 2.82701 2.85028 2.88091 2.89153 2.89994 2.91705 2.93164 2.94694 2.96223 2.96580 2.97924 2.99347 3.01392 3.01839 3.03705 3.05905 3.08436 3.12228 3.14445 3.17692 3.20856 3.22648 3.25502 3.30096 3.30881 3.32786 3.34411 3.39294 3.40828 3.46756 3.52583 3.53861 3.61250 3.66675 3.73170 3.74912 3.76107 3.76371 3.78048 3.78904 3.79734 3.79892 3.80193 3.81504 3.84122 3.86435 3.90794 3.94348 3.98417 4.02418 4.14475 4.31385 4.37235 4.39764 4.83541 4.96763 5.14764 5.29334 5.81948 5.89611 8.04573 11.55032 11.57812 11.59065 17.32217 17.53022 17.55227 23.51154 23.74870 23.77308 23.88282 23.90053 23.94317 23.95067 23.97437 23.97787 24.01190 24.06825 24.10972 24.26799 35.60485 50.04844 141.34763 189.22600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.532582 1.334898 -0.282350 0.039986 0.035160 1.112116 -0.821151 -0.806417 -0.827961 0.144344 0.500556 -1.905702 -0.722553 -0.131760 -0.465223 0.264676 -0.411401 0.162346 0.165527 0.184191 0.167431 0.174989 0.161940 0.161558 0.155742 0.211362 0.167731 0.160151 0.151169 0.161624 0.146175 0.167759 0.230868 0.142947 0.196059 0.145203 0.136337 0.124257 -0.00000 2.72312266e-01 1.24471208e+00 -7.52395987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6921 3.1637 -1.9124 3.7611 -114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785 2.4384 6.4444 -8.8828 1.7362 -3.0873 2.1785 26.5644 24.3421 -2.0060 -8.6503 30.5253 -6.7637 4.0431 7.8020 -2.4092 6.5889 -4186.5195 -2917.1195 -720.5430 23.9078 -47.7131 -36.6471 -4.8469 5.9491 16.5853 -1179.6488 -820.1240 -637.1456 -0.1386 -2.0441 -13.7075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.9984183 5.899E-9 5.167E-6 1.3825205,4.9154919,-6.2980124,1.2221219,2.8515661,-1.4115421 C01 [X(C13H21N1O1S1Si1)] -0.1662729 -1.2548241 -0.7663757 0.000000366 0.000002989 -0.000002897 0.000002432 0.000007159 0.000005848 -0.000002329 0.000007155 -0.000000041 -0.000008833 0.000006271 0.000001728 0.000010477 0.000001520 -0.000005288 0.000000437 0.000000207 -0.000000480 0.000012384 0.000005065 0.000004149 -0.000007437 -0.000001146 0.000005240 0.000001305 -0.000001098 -0.000013473 -0.000012305 -0.000014528 0.000002832 0.000013533 0.000001257 -0.000004174 -0.000014322 -0.000007570 0.000013317 0.000001183 0.000005921 -0.000004843 -0.000003931 0.000006420 -0.000000452 0.000014656 -0.000002306 -0.000010056 0.000004389 0.000000039 0.000007468 -0.000002412 0.000000587 -0.000002585 -0.000006237 0.000002402 -0.000005164 -0.000000139 -0.000006019 -0.000002687 -0.000003379 -0.000000498 0.000003144 0.000004682 -0.000000703 0.000001022 0.000000388 -0.000000200 -0.000004064 0.000003157 0.000003996 0.000000122 0.000004679 -0.000001716 0.000004219 0.000000192 0.000003658 0.000002504 -0.000000674 -0.000000875 0.000003892 -0.000002439 -0.000000066 0.000002272 -0.000001882 -0.000002568 -0.000003947 0.000002128 -0.000004308 0.000002955 -0.000001050 -0.000005352 -0.000002148 0.000003462 -0.000000260 -0.000003318 0.000001580 -0.000004481 0.000002686 -0.000000715 -0.000003103 -0.000004067 -0.000005299 -0.000002944 0.000004738 -0.000002065 0.000001129 0.000006065 0.000000075 0.000003686 -0.000002347 -0.000002831 0.000002277 -0.000001534 -0.000003227 -0.000001994 -0.000000638 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6289,-.4642,-.3724;.9796,2.1894,.0442;-1.4602,.6415,1.4292;-2.1991,-1.0602,.1179;1.1206,.2958,.0391;.1876,-.6855,.3214;-.5746,2.7267,-.8756;2.4939,2.8459,-.8763;.9892,2.8281,1.8109;.6866,-2.0343,.2298;2.0097,-2.0692,-.1357;-1.2109,-.3023,.6863;-.0957,-3.2845,.5475;2.8874,-3.2764,-.3011;-3.6145,-.7255,.2615;-4.1152,.1128,-.8846;-5.1229,-.2303,-1.6827;-.5763,3.8142,-1.0023;-.622,2.2732,-1.87;-1.4695,2.4471,-.3174;3.4286,2.5505,-.3903;2.5259,2.4921,-1.9108;2.4677,3.94,-.898;1.9048,2.5287,2.3296;.931,3.9213,1.8306;.1341,2.4171,2.3503;-.8588,-3.0959,1.3037;-.6033,-3.6892,-.3367;.5632,-4.0707,.9222;2.4396,-3.9968,-.9919;3.8707,-3.009,-.6922;3.0406,-3.7866,.6559;-1.9423,-1.6741,-.64;-4.1925,-1.6503,.3458;-3.7089,-.1762,1.2005;-3.5851,1.0498,-1.0392;-5.4515,.4103,-2.4933;-5.6627,-1.1634,-1.5469; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization silthiofam CONF2 gas EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6289,-.4642,-.3724;.9796,2.1894,.0442;-1.4602,.6415,1.4292;-2.1991,-1.0602,.1179;1.1206,.2958,.0391;.1876,-.6855,.3214;-.5746,2.7267,-.8756;2.4939,2.8459,-.8763;.9892,2.8281,1.8109;.6866,-2.0343,.2298;2.0097,-2.0692,-.1357;-1.2109,-.3023,.6863;-.0957,-3.2845,.5475;2.8874,-3.2764,-.3011;-3.6145,-.7255,.2615;-4.1152,.1128,-.8846;-5.1229,-.2303,-1.6827;-.5763,3.8142,-1.0023;-.622,2.2732,-1.87;-1.4695,2.4471,-.3174;3.4286,2.5505,-.3903;2.5259,2.4921,-1.9108;2.4677,3.94,-.898;1.9048,2.5287,2.3296;.931,3.9213,1.8306;.1341,2.4171,2.3503;-.8588,-3.0959,1.3037;-.6033,-3.6892,-.3367;.5632,-4.0707,.9222;2.4396,-3.9968,-.9919;3.8707,-3.009,-.6922;3.0406,-3.7866,.6559;-1.9423,-1.6741,-.64;-4.1925,-1.6503,.3458;-3.7089,-.1762,1.2005;-3.5851,1.0498,-1.0392;-5.4515,.4103,-2.4933;-5.6627,-1.1634,-1.5469; Optimization silthiofam CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 2 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 5 11 5 7 8 9 12 12 15 33 6 10 12 18 19 20 21 22 23 24 25 26 11 13 14 27 28 29 30 31 32 16 34 35 17 36 37 38 1.7383 1.7365 1.8988 1.8842 1.8898 1.8787 1.2267 1.3689 1.4615 1.0086 1.3832 1.441 1.4953 1.0949 1.0939 1.0911 1.0941 1.0938 1.0947 1.094 1.095 1.0914 1.3731 1.5086 1.5016 1.0907 1.0969 1.092 1.094 1.0915 1.0953 1.5056 1.0938 1.092 1.3305 1.0876 1.0841 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 5 5 7 7 8 12 12 15 1 1 2 5 5 10 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 11 1 1 10 3 3 4 10 10 10 27 27 28 11 11 11 30 30 31 4 4 4 16 16 34 15 15 17 16 16 37 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 7 8 9 8 9 9 15 33 33 2 6 6 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 10 14 14 4 6 6 27 28 29 28 29 29 30 31 32 31 32 32 16 34 35 34 35 35 17 36 36 37 38 38 93.5799 110.1409 106.595 109.9496 108.912 111.4905 109.6237 122.1081 117.7279 117.3709 120.0713 108.8711 131.0577 114.6751 119.9274 125.3975 109.9385 111.1761 110.7136 107.8439 108.2115 108.8621 111.9852 111.8267 109.7366 107.9255 107.4024 107.7738 110.9232 110.8583 109.4343 108.01 108.5657 108.9914 111.9857 125.6427 122.3193 110.8773 121.3043 127.8046 122.0526 122.3494 115.5885 111.4334 112.0882 110.8537 107.3906 107.981 106.8676 111.0837 111.6636 111.0993 107.6832 107.5953 107.5239 112.0104 109.009 106.4638 110.7113 110.2291 108.2599 124.3981 115.2047 120.3956 121.7192 121.516 116.7623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 5 5 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 15 15 33 33 12 12 12 33 33 33 1 1 2 2 5 5 12 12 5 5 10 10 6 6 13 13 6 6 6 11 11 11 1 1 1 10 10 10 4 4 34 34 35 35 15 15 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 5 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 2 6 10 14 1 6 1 6 1 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 16 34 35 16 34 35 10 12 10 12 11 13 11 13 3 4 3 4 1 14 1 14 27 28 29 27 28 29 30 31 32 30 31 32 17 36 17 36 17 36 37 38 37 38 178.9586 -0.9903 0.7642 -177.9869 132.8248 -47.2393 14.8209 -165.2432 -103.9287 76.0072 -171.5122 -52.1652 68.9762 -54.9467 64.4003 -174.4583 66.146 -174.5071 -53.3657 -60.4411 60.8405 -179.6183 -179.2508 -57.9691 61.5721 58.5212 179.8029 -60.6559 58.7421 178.7357 -61.0173 -178.8061 -58.8125 61.4345 -58.1294 61.8642 -177.8888 5.5227 -173.3827 166.0864 -12.819 93.555 -143.5757 -27.0001 -67.0743 55.795 172.3706 0.992 -179.0346 -178.9494 1.0241 -0.4503 176.9574 179.5779 -3.0144 -41.0563 137.8454 138.9141 -42.1841 -0.3244 178.3251 -177.8316 0.8179 -29.0782 91.3086 -149.3715 148.0772 -91.5361 27.7839 -127.1644 -6.9371 113.0983 54.3125 174.5398 -65.4248 121.8571 -57.6947 -0.0427 -179.5945 -119.7999 60.6483 179.6652 0.2555 -0.805 179.7853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00087 0.00109 0.00127 0.00144 0.00151 0.00281 0.00360 0.00530 0.00681 0.01083 0.01287 0.01326 0.01663 0.01867 0.02184 0.02326 0.02700 0.02949 0.03016 0.03134 0.03352 0.03429 0.03563 0.03789 0.03956 0.03992 0.04215 0.04717 0.04957 0.05357 0.05461 0.05670 0.05751 0.05847 0.05924 0.07034 0.08157 0.08807 0.09806 0.10157 0.10216 0.10328 0.10478 0.10639 0.10720 0.11080 0.11582 0.11629 0.11938 0.12144 0.12698 0.12737 0.12857 0.13255 0.13970 0.14436 0.14625 0.14760 0.15380 0.16529 0.16713 0.16758 0.18025 0.18416 0.18669 0.19617 0.20117 0.20487 0.20843 0.21100 0.22134 0.23603 0.24232 0.26325 0.29396 0.30896 0.31455 0.32438 0.32650 0.32717 0.33050 0.33063 0.33176 0.33230 0.33271 0.33427 0.33473 0.33496 0.33651 0.33898 0.34080 0.34283 0.34348 0.34422 0.34987 0.35136 0.35221 0.35739 0.36258 0.38097 0.44084 0.44414 0.47056 0.49065 0.53136 0.62463 0.78413 Angle between quadratic step and forces= 82.20 degrees. 1 2 0.00066556 0.00000046 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.28492 3.28156 3.58830 3.56063 3.57124 3.55016 2.31811 2.58685 2.76189 1.90600 2.61386 2.72318 2.82563 2.06898 2.06721 2.06190 2.06760 2.06697 2.06863 2.06740 2.06923 2.06243 2.59483 2.85082 2.83764 2.06117 2.07283 2.06364 2.06727 2.06267 2.06981 2.84519 2.06705 2.06353 2.51425 2.05522 2.04865 2.05328 1.63328 1.92232 1.86043 1.91898 1.90087 1.94588 1.91329 2.13119 2.05474 2.04851 2.09564 1.90016 2.28739 2.00146 2.09313 2.18860 1.91879 1.94039 1.93232 1.88223 1.88865 1.90000 1.95451 1.95174 1.91526 1.88366 1.87453 1.88101 1.93598 1.93484 1.90999 1.88513 1.89483 1.90226 1.95452 2.19288 2.13488 1.93517 2.11716 2.23061 2.13022 2.13540 2.01740 1.94488 1.95631 1.93476 1.87432 1.88462 1.86519 1.93878 1.94890 1.93905 1.87943 1.87789 1.87665 1.95495 1.90257 1.85814 1.93228 1.92386 1.88949 2.17116 2.01070 2.10130 2.12440 2.12085 2.03789 3.12342 -0.01728 0.01334 -3.10646 2.31823 -0.82448 0.25867 -2.88404 -1.81390 1.32658 -2.99345 -0.91046 1.20386 -0.95900 1.12400 -3.04487 1.15446 -3.04572 -0.93141 -1.05490 1.06187 -3.13493 -3.12852 -1.01175 1.07464 1.02139 3.13815 -1.05865 1.02524 3.11953 -1.06495 -3.12075 -1.02647 1.07223 -1.01455 1.07973 -3.10475 0.09639 -3.02610 2.89875 -0.22373 1.63284 -2.50587 -0.47124 -1.17067 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5.367202 7.161062 8.242542 7.548374 2.456761 0.000000 6.536416 5.377264 2.403646 2.057446 4.989612 4.026776 4.749809 7.205606 5.609866 4.869812 6.170207 2.553492 4.810748 7.441560 1.091972 2.143880 3.211761 5.530731 4.995682 3.768375 7.804428 7.461472 7.713441 6.332844 6.222158 4.776560 4.081477 4.934463 5.787473 7.563612 8.310131 7.673808 2.958408 1.771267 0.000000 6.430440 4.827916 3.282534 2.777040 4.886224 4.369858 3.449883 6.340852 5.675396 5.419343 6.468888 3.231499 5.786160 7.820066 2.200981 1.087576 2.101732 4.086086 3.311644 2.636142 7.201719 6.339134 6.708902 6.608716 6.072615 5.214475 5.487138 5.642950 6.875621 7.859226 8.496120 8.376398 3.205903 3.094766 2.556365 0.000000 8.399703 7.138785 5.600836 4.422509 7.044026 6.397016 5.636152 8.466117 8.115066 7.146091 8.208244 5.347904 7.182044 9.377278 3.500457 2.112376 1.084100 6.129987 5.213731 4.973841 9.373264 8.265115 8.815704 9.047779 8.471064 7.660665 6.913969 6.705324 8.241347 9.162182 10.091542 9.982307 4.482575 3.727079 4.126111 2.450820 0.000000 8.403475 7.608686 5.456684 3.844326 7.117420 6.159890 6.439838 9.113356 8.453070 6.650418 7.853503 5.054409 6.314801 8.894952 2.767152 2.112379 1.086550 7.137504 6.109281 5.668319 9.888451 8.974876 9.621245 9.269591 8.985435 7.849216 5.910837 5.782863 7.301341 8.601368 9.747977 9.353117 3.863209 2.445541 3.512856 3.077692 1.848427 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6105,.5901,-.5198;-1.1194,-2.1399,-.0112;1.3054,-.711,1.5204;2.2028,.9518,.2591;-1.168,-.2417,-.0207;-.2071,.6934,.319;.4592,-2.7526,-.8376;-2.606,-2.723,-1.0218;-1.2655,-2.7761,1.7505;-.6338,2.0647,.2006;-1.9295,2.1634,-.2431;1.1469,.2432,.7659;.1877,3.2758,.5671;-2.7363,3.4116,-.458;3.5892,.549,.4863;4.1163,-.3134,-.6296;5.1853,-.0202,-1.3655;.4157,-3.839,-.9664;.5877,-2.3028,-1.8265;1.3316,-2.5163,-.2264;-3.5526,-2.3823,-.5918;-2.559,-2.3689,-2.0556;-2.6315,-3.8171,-1.0442;-2.1948,-2.4323,2.2142;-1.2615,-3.8708,1.7713;-.4252,-2.4066,2.3408;.8941,3.051,1.3671;.7662,3.6548,-.2843;-.4536,4.0932,.9035;-2.2137,4.1089,-1.1194;-3.7063,3.1919,-.9077;-2.9215,3.9293,.4892;2.0218,1.5769,-.5114;4.2053,1.4448,.6069;3.6007,-.0034,1.4281;3.5517,-1.2237,-.8177;5.5303,-.6765,-2.1563;5.7606,.8858,-1.1957; 0.4290904 0.3028252 0.2045957 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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 1.24D-07 NBFU= 515 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= 528 528 528 528 528 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1325.99841833207 -1325.99841833 1 1.321990489750e+03 -6.114903246347e+03 1.969741777629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999026 LenY= 1414714404 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11731 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.32% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.19D-14 1.00D-09 XBig12= 2.35D+02 6.97D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.19D-14 1.00D-09 XBig12= 7.15D+01 1.85D+00. 114 vectors produced by pass 2 Test12= 3.19D-14 1.00D-09 XBig12= 1.04D+00 9.10D-02. 114 vectors produced by pass 3 Test12= 3.19D-14 1.00D-09 XBig12= 2.99D-03 3.66D-03. 114 vectors produced by pass 4 Test12= 3.19D-14 1.00D-09 XBig12= 6.59D-06 2.07D-04. 94 vectors produced by pass 5 Test12= 3.19D-14 1.00D-09 XBig12= 8.63D-09 5.91D-06. 25 vectors produced by pass 6 Test12= 3.19D-14 1.00D-09 XBig12= 1.02D-11 2.28D-07. 3 vectors produced by pass 7 Test12= 3.19D-14 1.00D-09 XBig12= 1.21D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 692 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.497 1.409 229.964 -0.833 -2.761 162.125 345.838 8.250 328.933 7.597 -12.988 258.034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42950S Mon Oct 7 17:51:47 2024 -88.87502 -66.08165 -19.09173 -14.34560 -10.27948 -10.21661 -10.20602 -10.18808 -10.18761 -10.18683 -10.18564 -10.18535 -10.17956 -10.17610 -10.14061 -10.13760 -10.13078 -7.96127 -5.92408 -5.92016 -5.91759 -5.25387 -3.61288 -3.61177 -3.61119 -1.04504 -0.93302 -0.88735 -0.79972 -0.77832 -0.76948 -0.71905 -0.70992 -0.69254 -0.67417 -0.66890 -0.66384 -0.60797 -0.57598 -0.56952 -0.53923 -0.51346 -0.48631 -0.46935 -0.46095 -0.46054 -0.44666 -0.43485 -0.42562 -0.42228 -0.41586 -0.41094 -0.40632 -0.40375 -0.39747 -0.39400 -0.38922 -0.38459 -0.38136 -0.37504 -0.37363 -0.36556 -0.35701 -0.33906 -0.31604 -0.29903 -0.29611 -0.28900 -0.26681 -0.26287 -0.24993 -0.22900 -0.03795 -0.01511 -0.00908 -0.00042 0.00153 0.00385 0.01673 0.01883 0.02096 0.02451 0.02888 0.03359 0.03816 0.04429 0.04715 0.05517 0.05576 0.05813 0.06255 0.06720 0.06954 0.07208 0.07354 0.07540 0.07782 0.08552 0.08827 0.08996 0.09242 0.09780 0.09847 0.10182 0.10653 0.10812 0.11165 0.11380 0.12079 0.12181 0.12491 0.13139 0.13463 0.13613 0.14151 0.14551 0.14877 0.14964 0.15717 0.15917 0.16185 0.16688 0.17024 0.17336 0.17359 0.17701 0.17749 0.18366 0.18546 0.19020 0.19228 0.19426 0.19718 0.19949 0.20350 0.20512 0.20917 0.21228 0.21724 0.21835 0.21984 0.22344 0.22549 0.23172 0.23275 0.23531 0.23611 0.24221 0.24952 0.25168 0.25712 0.26358 0.26891 0.27284 0.27658 0.28105 0.28937 0.29132 0.29458 0.30005 0.30350 0.30554 0.31199 0.31544 0.31781 0.32687 0.32734 0.33647 0.33955 0.34123 0.35105 0.35792 0.35969 0.36205 0.37302 0.38185 0.38850 0.39167 0.39773 0.40695 0.41470 0.42330 0.43074 0.43333 0.43920 0.44594 0.45562 0.46466 0.46924 0.48114 0.49115 0.49831 0.49963 0.51643 0.52972 0.53112 0.53953 0.55191 0.56256 0.56436 0.56723 0.57057 0.57822 0.58125 0.59166 0.59484 0.59793 0.60664 0.61568 0.61772 0.61875 0.63014 0.63060 0.63951 0.64542 0.65099 0.65414 0.65758 0.66084 0.66759 0.67445 0.67880 0.68615 0.68858 0.69934 0.70349 0.70661 0.71286 0.71345 0.72399 0.72638 0.73504 0.73548 0.75002 0.75049 0.75896 0.75948 0.77407 0.77506 0.77921 0.78567 0.79152 0.79988 0.80539 0.81674 0.82144 0.82831 0.83689 0.85193 0.85957 0.86328 0.87546 0.87943 0.88974 0.89644 0.90531 0.91699 0.92934 0.93800 0.95165 0.95398 0.96627 0.97876 0.99129 0.99412 0.99830 1.01122 1.01672 1.03648 1.05313 1.06061 1.07719 1.07958 1.09019 1.10112 1.11808 1.12870 1.13771 1.14641 1.15213 1.16927 1.17060 1.20509 1.21714 1.23489 1.24367 1.26505 1.27067 1.27361 1.30005 1.31563 1.32852 1.36635 1.38508 1.38914 1.40234 1.42398 1.43077 1.44274 1.45090 1.45722 1.46490 1.46760 1.47182 1.47406 1.49355 1.49555 1.50338 1.53953 1.54370 1.54997 1.55817 1.56464 1.56867 1.58021 1.58560 1.59132 1.59686 1.60135 1.60901 1.61593 1.62345 1.62815 1.63537 1.63893 1.64427 1.65015 1.65560 1.66048 1.67303 1.68169 1.68720 1.69273 1.70657 1.71580 1.72449 1.73084 1.74322 1.75545 1.75815 1.77808 1.78468 1.79716 1.80641 1.81608 1.81949 1.82823 1.83650 1.83859 1.84390 1.85356 1.86323 1.87181 1.88477 1.89315 1.89967 1.94601 1.96856 1.97801 1.98576 2.00380 2.00633 2.03568 2.04685 2.05810 2.06628 2.07358 2.08559 2.10281 2.10892 2.11967 2.13871 2.14117 2.15240 2.17793 2.18109 2.19326 2.19860 2.20938 2.21469 2.22481 2.23741 2.24607 2.26354 2.27829 2.29122 2.30356 2.30741 2.31973 2.36074 2.37837 2.42469 2.43626 2.43959 2.45801 2.46531 2.47716 2.48481 2.49031 2.50849 2.51453 2.52300 2.53376 2.53759 2.54358 2.54992 2.55660 2.56406 2.56612 2.57146 2.57456 2.58751 2.60074 2.60984 2.61488 2.61893 2.63647 2.64783 2.67932 2.68484 2.68674 2.69286 2.70441 2.70861 2.71241 2.72824 2.73817 2.75651 2.78335 2.79628 2.81815 2.82701 2.85028 2.88091 2.89153 2.89994 2.91705 2.93164 2.94694 2.96223 2.96580 2.97924 2.99347 3.01392 3.01839 3.03705 3.05905 3.08436 3.12228 3.14445 3.17692 3.20856 3.22648 3.25502 3.30096 3.30881 3.32786 3.34411 3.39294 3.40828 3.46756 3.52583 3.53861 3.61250 3.66675 3.73170 3.74912 3.76107 3.76371 3.78048 3.78904 3.79734 3.79892 3.80193 3.81504 3.84122 3.86435 3.90794 3.94348 3.98417 4.02418 4.14475 4.31385 4.37235 4.39764 4.83541 4.96763 5.14764 5.29334 5.81948 5.89611 8.04573 11.55032 11.57812 11.59065 17.32217 17.53022 17.55227 23.51154 23.74870 23.77308 23.88282 23.90053 23.94317 23.95067 23.97437 23.97787 24.01190 24.06825 24.10972 24.26799 35.60485 50.04844 141.34763 189.22600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.532582 1.334898 -0.282350 0.039986 0.035161 1.112116 -0.821151 -0.806417 -0.827961 0.144344 0.500556 -1.905702 -0.722553 -0.131760 -0.465223 0.264676 -0.411401 0.162346 0.165527 0.184191 0.167431 0.174989 0.161940 0.161558 0.155742 0.211362 0.167731 0.160151 0.151169 0.161624 0.146175 0.167759 0.230868 0.142947 0.196059 0.145203 0.136337 0.124257 -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 S Si O N C C C C C C C C C C C C C -0.532582 1.334898 -0.282350 0.270854 0.035161 1.112116 -0.309087 -0.302057 -0.299299 0.144344 0.500556 -1.905702 -0.243503 0.343798 -0.126216 0.409879 -0.150808 0.00000 2.72311515e-01 1.24471162e+00 -7.52395917e-01 2.47496953e+02 1.40900919e+00 2.29964171e+02 -8.32645200e-01 -2.76069677e+00 1.62125117e+02 -3.5328 -1.4370 -0.0022 -0.0015 -0.0012 2.0368 25.5507 34.7604 48.4697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5398 34.7572 48.4692 58.0018 67.7071 76.7945 90.8194 106.6035 124.7389 146.7947 152.5656 155.6222 165.1181 169.5889 174.8309 190.0871 201.2803 223.5543 225.4576 246.1175 286.6216 287.9706 304.8725 339.6434 349.6716 370.6415 384.1621 461.7955 490.7431 531.0357 536.3464 550.0794 615.7582 639.0267 665.3012 691.1924 697.5490 707.0049 718.8228 740.5960 772.9108 783.6755 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1325.9984183 3.721E-9 5.166E-6 0.31139 0.3336245 -1325.6647938 -1325.6638496 -1325.7390883 1.3825204,4.9154922,-6.2980126,1.2221211,2.8515658,-1.4115423 C01 [X(C13H21N1O1S1Si1)] -0.1662721 -1.2548236 -0.7663756 -0.3159246 -0.10249 0.0691753 0.0591913 0.0112835 -0.0020689 0.0673026 0.0278279 0.0374451 1.3417494 0.0878343 0.0255444 0.1104845 2.0333349 0.0049599 -0.0224829 -0.0598676 1.2780105 -0.8404183 0.0868802 0.1036102 -0.0927875 -0.9092889 -0.4307004 -0.0835746 -0.400553 -0.7186354 -1.331486 -0.2945865 -0.3427192 -0.3135291 -0.6300882 -0.0866632 -0.3188161 -0.0277519 -0.4221774 0.1159398 -0.0114273 -0.1303048 0.0434203 -0.8154928 0.0304749 -0.0738373 0.0502821 -0.3270954 -0.5499782 0.0452639 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6289,-.4642,-.3724;.9796,2.1894,.0442;-1.4602,.6415,1.4292;-2.1991,-1.0602,.1179;1.1206,.2958,.0391;.1876,-.6855,.3214;-.5746,2.7267,-.8756;2.4939,2.8459,-.8763;.9892,2.8281,1.8109;.6866,-2.0343,.2298;2.0097,-2.0692,-.1357;-1.2109,-.3023,.6863;-.0957,-3.2845,.5475;2.8874,-3.2764,-.3011;-3.6145,-.7255,.2615;-4.1152,.1128,-.8846;-5.1229,-.2303,-1.6827;-.5763,3.8142,-1.0023;-.622,2.2732,-1.87;-1.4695,2.4471,-.3174;3.4286,2.5505,-.3903;2.5259,2.4921,-1.9108;2.4677,3.94,-.898;1.9048,2.5287,2.3296;.931,3.9213,1.8306;.1341,2.4171,2.3503;-.8588,-3.0959,1.3037;-.6033,-3.6892,-.3367;.5632,-4.0707,.9222;2.4396,-3.9968,-.9919;3.8707,-3.009,-.6922;3.0406,-3.7866,.6559;-1.9423,-1.6741,-.64;-4.1925,-1.6503,.3458;-3.7089,-.1762,1.2005;-3.5851,1.0498,-1.0392;-5.4515,.4103,-2.4933;-5.6627,-1.1634,-1.5469; oldchk=opt-b3lyp-pople.chk #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 silthiofam CONF2 gas Redundant internal coordinates found in file. 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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 533 A 516 A 516 808 533 72 72 1497.2105438285 38 38 38 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 -0.0379831934 0.000000 3.152018 0.000000 4.603162 3.204180 0.000000 4.889243 4.546274 2.271779 0.000000 1.738306 1.898848 2.951742 3.586800 0.000000 2.547607 2.994843 2.388195 2.424418 1.383194 0.000000 4.549444 1.884206 3.231757 4.238619 3.101573 3.695502 0.000000 3.350959 1.889816 5.080307 6.186217 3.037564 4.384553 3.070809 0.000000 4.277201 1.878663 3.305535 5.305631 3.093425 3.899577 3.110176 3.079850 0.000000 2.569142 4.237896 3.634165 3.047682 2.377831 1.441044 5.047719 5.320359 5.121938 0.000000 1.736526 4.385101 4.673022 4.335463 2.532625 2.333165 5.497899 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7.849216 5.910837 5.782863 7.301341 8.601368 9.747977 9.353117 3.863209 2.445541 3.512856 3.077692 1.848427 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6105,.5901,-.5198;-1.1194,-2.1399,-.0112;1.3054,-.711,1.5204;2.2028,.9518,.2591;-1.168,-.2417,-.0207;-.2071,.6934,.319;.4592,-2.7526,-.8376;-2.606,-2.723,-1.0218;-1.2655,-2.7761,1.7505;-.6338,2.0647,.2006;-1.9295,2.1634,-.2431;1.1469,.2432,.7659;.1877,3.2758,.5671;-2.7363,3.4116,-.458;3.5892,.549,.4863;4.1163,-.3134,-.6296;5.1853,-.0202,-1.3655;.4157,-3.839,-.9664;.5877,-2.3028,-1.8265;1.3316,-2.5163,-.2264;-3.5526,-2.3823,-.5918;-2.559,-2.3689,-2.0556;-2.6315,-3.8171,-1.0442;-2.1948,-2.4323,2.2142;-1.2615,-3.8708,1.7713;-.4252,-2.4066,2.3408;.8941,3.051,1.3671;.7662,3.6548,-.2843;-.4536,4.0932,.9035;-2.2137,4.1089,-1.1194;-3.7063,3.1919,-.9077;-2.9215,3.9293,.4892;2.0218,1.5769,-.5114;4.2053,1.4448,.6069;3.6007,-.0034,1.4281;3.5517,-1.2237,-.8177;5.5303,-.6765,-2.1563;5.7606,.8858,-1.1957; 0.4290904 0.3028252 0.2045957 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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 1.24D-07 NBFU= 515 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= 528 528 528 528 528 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1325.99841833208 -1325.99841833210 -0.000000000019 -1325.99841833 2 1.321990489470e+03 -6.114903246721e+03 1.969741778283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999026 LenY= 1414714404 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. PT568.400S Mon Oct 7 17:53:00 2024 -88.87502 -66.08165 -19.09173 -14.34560 -10.27948 -10.21661 -10.20602 -10.18808 -10.18761 -10.18683 -10.18564 -10.18535 -10.17956 -10.17610 -10.14061 -10.13760 -10.13078 -7.96127 -5.92408 -5.92016 -5.91759 -5.25387 -3.61288 -3.61177 -3.61119 -1.04504 -0.93302 -0.88735 -0.79972 -0.77832 -0.76948 -0.71905 -0.70992 -0.69254 -0.67417 -0.66890 -0.66384 -0.60797 -0.57598 -0.56952 -0.53923 -0.51346 -0.48631 -0.46935 -0.46095 -0.46054 -0.44666 -0.43485 -0.42562 -0.42228 -0.41586 -0.41094 -0.40632 -0.40375 -0.39747 -0.39400 -0.38922 -0.38459 -0.38136 -0.37504 -0.37363 -0.36556 -0.35701 -0.33906 -0.31604 -0.29903 -0.29611 -0.28900 -0.26681 -0.26287 -0.24993 -0.22900 -0.03795 -0.01511 -0.00908 -0.00042 0.00153 0.00385 0.01673 0.01883 0.02096 0.02451 0.02888 0.03359 0.03816 0.04429 0.04715 0.05517 0.05576 0.05813 0.06255 0.06720 0.06954 0.07208 0.07354 0.07540 0.07782 0.08552 0.08827 0.08996 0.09242 0.09780 0.09847 0.10182 0.10653 0.10812 0.11165 0.11380 0.12079 0.12181 0.12491 0.13139 0.13463 0.13613 0.14151 0.14551 0.14877 0.14964 0.15717 0.15917 0.16185 0.16688 0.17024 0.17336 0.17359 0.17701 0.17749 0.18366 0.18546 0.19020 0.19228 0.19426 0.19718 0.19949 0.20350 0.20512 0.20917 0.21228 0.21724 0.21835 0.21984 0.22344 0.22549 0.23172 0.23275 0.23531 0.23611 0.24221 0.24952 0.25168 0.25712 0.26358 0.26891 0.27284 0.27658 0.28105 0.28937 0.29132 0.29458 0.30005 0.30350 0.30554 0.31199 0.31544 0.31781 0.32687 0.32734 0.33647 0.33955 0.34123 0.35105 0.35792 0.35969 0.36205 0.37302 0.38185 0.38850 0.39167 0.39773 0.40695 0.41470 0.42330 0.43074 0.43333 0.43920 0.44594 0.45562 0.46466 0.46924 0.48114 0.49115 0.49831 0.49963 0.51643 0.52972 0.53112 0.53953 0.55191 0.56256 0.56436 0.56723 0.57057 0.57822 0.58125 0.59166 0.59484 0.59793 0.60664 0.61568 0.61772 0.61875 0.63014 0.63060 0.63951 0.64542 0.65099 0.65414 0.65758 0.66084 0.66759 0.67445 0.67880 0.68615 0.68858 0.69934 0.70349 0.70661 0.71286 0.71345 0.72399 0.72638 0.73504 0.73548 0.75002 0.75049 0.75896 0.75948 0.77407 0.77506 0.77921 0.78567 0.79152 0.79988 0.80539 0.81674 0.82144 0.82831 0.83689 0.85193 0.85957 0.86328 0.87546 0.87943 0.88974 0.89644 0.90531 0.91699 0.92934 0.93800 0.95165 0.95398 0.96627 0.97876 0.99129 0.99412 0.99830 1.01122 1.01672 1.03648 1.05313 1.06061 1.07719 1.07958 1.09019 1.10112 1.11808 1.12870 1.13771 1.14641 1.15213 1.16927 1.17060 1.20509 1.21714 1.23489 1.24367 1.26505 1.27067 1.27361 1.30005 1.31563 1.32852 1.36635 1.38508 1.38914 1.40234 1.42398 1.43077 1.44274 1.45090 1.45722 1.46490 1.46760 1.47182 1.47406 1.49355 1.49555 1.50338 1.53953 1.54370 1.54997 1.55817 1.56464 1.56867 1.58021 1.58560 1.59132 1.59686 1.60135 1.60901 1.61593 1.62345 1.62815 1.63537 1.63893 1.64427 1.65015 1.65560 1.66048 1.67303 1.68169 1.68720 1.69273 1.70657 1.71580 1.72449 1.73084 1.74322 1.75545 1.75815 1.77808 1.78468 1.79716 1.80641 1.81608 1.81949 1.82823 1.83650 1.83859 1.84390 1.85356 1.86323 1.87181 1.88477 1.89315 1.89967 1.94601 1.96856 1.97801 1.98576 2.00380 2.00633 2.03568 2.04685 2.05810 2.06628 2.07358 2.08559 2.10281 2.10892 2.11967 2.13871 2.14117 2.15240 2.17793 2.18109 2.19326 2.19860 2.20938 2.21469 2.22481 2.23741 2.24607 2.26354 2.27829 2.29122 2.30356 2.30741 2.31973 2.36074 2.37837 2.42469 2.43626 2.43959 2.45801 2.46531 2.47716 2.48481 2.49031 2.50849 2.51453 2.52300 2.53376 2.53759 2.54358 2.54992 2.55660 2.56406 2.56612 2.57146 2.57456 2.58751 2.60074 2.60984 2.61488 2.61893 2.63647 2.64783 2.67932 2.68484 2.68674 2.69286 2.70441 2.70861 2.71241 2.72824 2.73817 2.75651 2.78335 2.79628 2.81815 2.82701 2.85028 2.88091 2.89153 2.89994 2.91705 2.93164 2.94694 2.96223 2.96580 2.97924 2.99347 3.01392 3.01839 3.03705 3.05905 3.08436 3.12228 3.14445 3.17692 3.20856 3.22648 3.25502 3.30096 3.30881 3.32786 3.34411 3.39294 3.40828 3.46756 3.52583 3.53861 3.61250 3.66675 3.73170 3.74912 3.76107 3.76371 3.78048 3.78904 3.79734 3.79892 3.80193 3.81504 3.84122 3.86435 3.90794 3.94348 3.98417 4.02418 4.14475 4.31385 4.37235 4.39764 4.83541 4.96763 5.14764 5.29334 5.81948 5.89611 8.04573 11.55032 11.57812 11.59065 17.32217 17.53022 17.55227 23.51154 23.74870 23.77308 23.88282 23.90053 23.94317 23.95067 23.97437 23.97787 24.01190 24.06825 24.10972 24.26799 35.60485 50.04844 141.34763 189.22600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.532582 1.334898 -0.282350 0.039986 0.035160 1.112116 -0.821151 -0.806417 -0.827961 0.144344 0.500556 -1.905702 -0.722553 -0.131760 -0.465223 0.264676 -0.411401 0.162346 0.165527 0.184191 0.167431 0.174989 0.161940 0.161558 0.155742 0.211362 0.167731 0.160151 0.151169 0.161624 0.146175 0.167759 0.230868 0.142947 0.196059 0.145203 0.136337 0.124257 -0.00000 0.6921 3.1637 -1.9124 3.7611 -114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785 2.4384 6.4444 -8.8828 1.7362 -3.0873 2.1785 26.5644 24.3421 -2.0060 -8.6503 30.5253 -6.7637 4.0431 7.8020 -2.4092 6.5889 -4186.5196 -2917.1195 -720.5430 23.9078 -47.7131 -36.6471 -4.8469 5.9492 16.5853 -1179.6488 -820.1240 -637.1456 -0.1386 -2.0441 -13.7075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction silthiofam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.9984183 RMSD=4.239e-09 Dipole=-0.1662726,-1.2548239,-0.7663756 Quadrupole=1.3825204,4.915492,-6.2980124,1.2221217,2.8515661,-1.4115422 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6288828518 -0.4642133942 -0.3723972209 0 0.9795746415 2.1893600002 0.0441939647 0 -1.460223844 0.641483509 1.4291972133 0 -2.1990725316 -1.060158778 0.1179020372 0 1.1206240989 0.2957648985 0.0390587428 0 0.1875691512 -0.685529075 0.3213651482 0 -0.5746314888 2.7266725131 -0.8755737331 0 2.493862633 2.8458889322 -0.8762990463 0 0.9892154801 2.8280537529 1.8109291423 0 0.6865574973 -2.0343181574 0.2297944621 0 2.0096928389 -2.0692331182 -0.1356754759 0 -1.2109119188 -0.3023164526 0.6863302516 0 -0.0957107387 -3.2845120149 0.5474535511 0 2.8873703971 -3.276365213 -0.3010925705 0 -3.6144990894 -0.7254695456 0.2614936575 0 -4.1151862347 0.112819346 -0.8845598368 0 -5.122855232 -0.2302595391 -1.6827352069 0 -0.5762925829 3.8141645853 -1.0023210873 0 -0.6219883043 2.2732301218 -1.86996438 0 -1.4694889634 2.4470526717 -0.3173962962 0 3.4285514594 2.550517264 -0.3902659486 0 2.525926096 2.4921072561 -1.9108009587 0 2.4676529833 3.9400318154 -0.8979771149 0 1.904780659 2.5287084252 2.3295939157 0 0.93097418 3.9213156243 1.8306013197 0 0.1340637648 2.4170634444 2.3503124791 0 -0.858752276 -3.0958676664 1.3036647163 0 -0.6033465442 -3.689239291 -0.3366705515 0 0.5631562463 -4.0706620295 0.922150782 0 2.4396283509 -3.9967711258 -0.991944642 0 3.8707333392 -3.0090341932 -0.6921706874 0 3.0406036531 -3.7865752374 0.6559235784 0 -1.9423256947 -1.6741231864 -0.6400076372 0 -4.1925145517 -1.6502817432 0.3457692459 0 -3.7089136357 -0.1762096835 1.2005364354 0 -3.585107056 1.0497885329 -1.039241189 0 -5.4514701193 0.410282763 -2.4932842871 0 -5.6626850641 -1.1633850282 -1.5469017272 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6289,-.4642,-.3724;.9796,2.1894,.0442;-1.4602,.6415,1.4292;-2.1991,-1.0602,.1179;1.1206,.2958,.0391;.1876,-.6855,.3214;-.5746,2.7267,-.8756;2.4939,2.8459,-.8763;.9892,2.8281,1.8109;.6866,-2.0343,.2298;2.0097,-2.0692,-.1357;-1.2109,-.3023,.6863;-.0957,-3.2845,.5475;2.8874,-3.2764,-.3011;-3.6145,-.7255,.2615;-4.1152,.1128,-.8846;-5.1229,-.2303,-1.6827;-.5763,3.8142,-1.0023;-.622,2.2732,-1.87;-1.4695,2.4471,-.3174;3.4286,2.5505,-.3903;2.5259,2.4921,-1.9108;2.4677,3.94,-.898;1.9048,2.5287,2.3296;.931,3.9213,1.8306;.1341,2.4171,2.3503;-.8588,-3.0959,1.3037;-.6033,-3.6892,-.3367;.5632,-4.0707,.9222;2.4396,-3.9968,-.9919;3.8707,-3.009,-.6922;3.0406,-3.7866,.6559;-1.9423,-1.6741,-.64;-4.1925,-1.6503,.3458;-3.7089,-.1762,1.2005;-3.5851,1.0498,-1.0392;-5.4515,.4103,-2.4933;-5.6627,-1.1634,-1.5469; oldchk=opt-b3lyp-pople.chk #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 silthiofam CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 516 A 516 808 533 72 72 1497.2105438285 38 38 38 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 -0.0379831934 0.000000 3.152018 0.000000 4.603162 3.204180 0.000000 4.889243 4.546274 2.271779 0.000000 1.738306 1.898848 2.951742 3.586800 0.000000 2.547607 2.994843 2.388195 2.424418 1.383194 0.000000 4.549444 1.884206 3.231757 4.238619 3.101573 3.695502 0.000000 3.350959 1.889816 5.080307 6.186217 3.037564 4.384553 3.070809 0.000000 4.277201 1.878663 3.305535 5.305631 3.093425 3.899577 3.110176 3.079850 0.000000 2.569142 4.237896 3.634165 3.047682 2.377831 1.441044 5.047719 5.320359 5.121938 0.000000 1.736526 4.385101 4.673022 4.335463 2.532625 2.333165 5.497899 4.994133 5.367873 1.373126 0.000000 3.986369 3.379204 1.226689 1.368904 2.492533 1.495259 3.466868 5.106698 3.988045 2.609338 3.764304 0.000000 4.027856 5.601141 4.248860 3.091342 3.815274 2.624133 6.195862 6.805496 6.335369 1.508587 2.525132 3.186919 0.000000 2.824907 5.799402 6.102870 5.564084 3.999651 3.793259 6.953556 6.161794 6.732574 2.582266 1.501615 5.159059 3.101430 0.000000 6.280915 5.445086 2.805886 1.461529 4.849102 3.802749 4.738249 7.166677 6.018510 4.495907 5.796118 2.477252 4.360315 7.006988 0.000000 6.788059 5.579533 3.561149 2.460142 5.319798 4.539308 4.400890 7.151871 6.379112 5.376684 6.544946 3.327889 5.454237 7.801462 1.505608 0.000000 7.865187 6.787967 4.884560 3.532638 6.497870 5.694234 5.484642 8.253934 7.675701 6.376651 7.526517 4.573944 6.290817 8.680519 2.510059 1.330483 0.000000 5.382794 2.481110 4.093839 5.258074 4.042664 4.752144 1.094855 3.221691 3.367136 6.108817 6.484810 4.494408 7.281756 7.922392 5.606800 5.122264 6.123035 0.000000 4.506048 2.497206 3.774878 4.189307 3.254449 3.769823 1.093922 3.320216 4.056203 4.967520 5.365677 3.676264 6.083533 6.750923 4.742408 4.223841 5.153670 1.769003 0.000000 5.027439 2.488989 2.512122 3.608644 3.385821 3.600962 1.091109 4.022387 3.274165 5.003063 5.703908 2.938258 5.957018 7.193052 3.873123 3.573518 4.730670 1.770852 1.777341 0.000000 3.119037 2.513300 5.554726 6.705622 3.254959 4.634909 4.036338 1.094128 3.297370 5.378078 4.839429 5.551787 6.880938 5.852639 7.794963 7.943216 9.084589 4.243842 4.321258 4.899675 0.000000 3.334234 2.510949 5.519945 6.249787 3.255879 4.532974 3.277220 1.093793 4.040497 5.334225 4.921727 5.340211 6.803332 5.999756 7.264743 7.128713 8.122016 3.492411 3.155779 4.301664 1.769229 0.000000 4.438424 2.483327 5.632440 6.914640 3.996649 5.299188 3.275399 1.094671 3.280312 6.335379 6.074710 5.834328 7.800906 7.253194 7.752667 7.614559 8.696148 3.048333 3.642646 4.250547 1.764043 1.767963 0.000000 4.096665 2.488818 3.961766 5.883295 3.293553 4.160904 4.057065 3.274961 1.094020 5.168601 5.218201 4.519132 6.400900 6.448633 6.732694 7.239289 8.549758 4.348538 4.907761 4.289396 3.117690 4.285803 3.567334 0.000000 5.193165 2.488631 4.078756 6.127448 4.048482 4.904433 3.319248 3.305522 1.094989 6.171863 6.396605 4.871971 7.390839 7.757462 6.687005 6.880442 8.138056 3.210729 4.338440 3.542537 3.612372 4.310986 3.131593 1.771058 0.000000 4.683911 2.466763 2.557907 4.745340 3.288632 3.707502 3.317295 4.020394 1.091390 4.961516 5.461225 3.460177 5.984234 6.857534 5.318872 5.816362 7.135054 3.700898 4.289876 3.112708 4.287450 4.887098 4.279773 1.774354 1.779871 0.000000 4.679571 5.735795 3.787522 2.710462 4.125570 2.805251 6.223486 7.162174 6.226166 2.160571 3.369519 2.882542 1.090722 4.079370 3.781408 5.068369 5.942463 7.290123 6.241409 5.807306 7.289173 7.281092 8.088021 6.350236 7.260967 5.698558 0.000000 4.566112 6.099887 4.754754 3.108865 4.358154 3.175033 6.438569 7.252021 7.044398 2.173361 3.081038 3.589835 1.096893 3.515229 4.267174 5.204695 5.848281 7.532921 6.156491 6.197149 7.429242 7.104877 8.243293 7.215438 8.060506 6.711973 1.762958 0.000000 4.353108 6.334989 5.153201 4.164115 4.489577 3.458487 7.122509 7.402751 6.968768 2.154363 2.686481 4.171733 1.092033 2.743939 5.392549 6.530896 7.339268 8.195879 7.031745 6.938928 7.333004 7.412693 8.432745 6.879865 8.051849 6.656902 1.765673 1.758079 0.000000 3.591465 6.439997 6.525656 5.601160 4.607451 4.214366 7.369125 6.843852 7.519178 2.901228 2.152544 5.458209 3.050410 1.093953 6.994639 7.737303 8.476730 8.372969 7.032591 7.566973 6.648832 6.554181 7.937409 7.341700 8.540427 7.591020 4.118345 3.127884 2.681486 0.000000 2.849660 5.993691 6.800411 6.426265 4.361135 4.471200 7.259011 6.017458 6.974256 3.455295 2.157866 5.920279 4.164761 1.091518 7.883708 8.576590 9.465064 8.150354 7.033780 7.643776 5.585274 5.792765 7.092285 6.607770 7.939541 7.256855 5.134095 4.539433 3.830555 1.764525 0.000000 3.502149 6.350894 6.361062 5.931022 4.553278 4.227082 7.605117 6.829071 7.021079 2.965388 2.153757 5.496942 3.178097 1.095297 7.335962 8.293594 9.206452 8.579217 7.517708 7.755411 6.434575 6.802560 7.902110 6.631295 8.077251 7.057199 4.012683 3.777974 2.507853 1.766585 1.763815 0.000000 4.736185 4.892048 3.142621 1.008612 3.704491 2.537323 4.614443 6.337674 5.905135 2.792369 4.003613 2.043524 2.722757 5.099805 2.123396 2.823879 3.645242 5.667329 4.340240 4.160738 6.837856 6.240005 7.143752 6.425150 6.757862 5.476424 2.640710 2.438354 3.802785 4.971929 5.964593 5.565202 0.000000 6.960890 6.448589 3.727119 2.091406 5.666623 4.485140 5.808484 8.149641 7.003750 4.895537 6.234957 3.289825 4.415335 7.292966 1.093838 2.151329 2.645152 6.689887 5.749094 4.964152 8.733219 8.209077 8.783868 7.653530 7.713466 6.267437 3.757826 4.183921 5.367202 7.161062 8.242542 7.548374 2.456761 0.000000 6.536416 5.377264 2.403646 2.057446 4.989612 4.026776 4.749809 7.205606 5.609866 4.869812 6.170207 2.553492 4.810748 7.441560 1.091972 2.143880 3.211761 5.530731 4.995682 3.768375 7.804428 7.461472 7.713441 6.332844 6.222158 4.776560 4.081477 4.934463 5.787473 7.563612 8.310131 7.673808 2.958408 1.771267 0.000000 6.430440 4.827916 3.282534 2.777040 4.886224 4.369858 3.449883 6.340852 5.675396 5.419343 6.468888 3.231499 5.786160 7.820066 2.200981 1.087576 2.101732 4.086086 3.311644 2.636142 7.201719 6.339134 6.708902 6.608716 6.072615 5.214475 5.487138 5.642950 6.875621 7.859226 8.496120 8.376398 3.205903 3.094766 2.556365 0.000000 8.399703 7.138785 5.600836 4.422509 7.044026 6.397016 5.636152 8.466117 8.115066 7.146091 8.208244 5.347904 7.182044 9.377278 3.500457 2.112376 1.084100 6.129987 5.213731 4.973841 9.373264 8.265115 8.815704 9.047779 8.471064 7.660665 6.913969 6.705324 8.241347 9.162182 10.091542 9.982307 4.482575 3.727079 4.126111 2.450820 0.000000 8.403475 7.608686 5.456684 3.844326 7.117420 6.159890 6.439838 9.113356 8.453070 6.650418 7.853503 5.054409 6.314801 8.894952 2.767152 2.112379 1.086550 7.137504 6.109281 5.668319 9.888451 8.974876 9.621245 9.269591 8.985435 7.849216 5.910837 5.782863 7.301341 8.601368 9.747977 9.353117 3.863209 2.445541 3.512856 3.077692 1.848427 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6105,.5901,-.5198;-1.1194,-2.1399,-.0112;1.3054,-.711,1.5204;2.2028,.9518,.2591;-1.168,-.2417,-.0207;-.2071,.6934,.319;.4592,-2.7526,-.8376;-2.606,-2.723,-1.0218;-1.2655,-2.7761,1.7505;-.6338,2.0647,.2006;-1.9295,2.1634,-.2431;1.1469,.2432,.7659;.1877,3.2758,.5671;-2.7363,3.4116,-.458;3.5892,.549,.4863;4.1163,-.3134,-.6296;5.1853,-.0202,-1.3655;.4157,-3.839,-.9664;.5877,-2.3028,-1.8265;1.3316,-2.5163,-.2264;-3.5526,-2.3823,-.5918;-2.559,-2.3689,-2.0556;-2.6315,-3.8171,-1.0442;-2.1948,-2.4323,2.2142;-1.2615,-3.8708,1.7713;-.4252,-2.4066,2.3408;.8941,3.051,1.3671;.7662,3.6548,-.2843;-.4536,4.0932,.9035;-2.2137,4.1089,-1.1194;-3.7063,3.1919,-.9077;-2.9215,3.9293,.4892;2.0218,1.5769,-.5114;4.2053,1.4448,.6069;3.6007,-.0034,1.4281;3.5517,-1.2237,-.8177;5.5303,-.6765,-2.1563;5.7606,.8858,-1.1957; 0.4290904 0.3028252 0.2045957 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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 515 1.00D-06 EigRej= 1.24D-07 NBFU= 515 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= 528 528 528 528 528 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1325.99841833208 -1325.99841833203 0.000000000050 -1325.99841833 2 1.321990489470e+03 -6.114903246721e+03 1.969741778284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999026 LenY= 1414714404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6425 267.06 0.0737 0.000 69 73 0.14220 70 73 0.11193 72 73 0.64451 72 74 -0.11036 72 77 -0.10339 -1325.82780910 2 Singlet-A 4.9179 252.11 0.0300 0.000 69 73 0.33828 70 73 0.27652 71 73 0.48160 72 73 -0.13222 3 Singlet-A 5.1849 239.13 0.0241 0.000 72 73 0.11093 72 74 0.52170 72 75 -0.42937 4 Singlet-A 5.2414 236.55 0.0884 0.000 69 73 -0.25668 70 73 -0.30953 71 73 0.41376 72 73 0.17547 72 75 0.19491 72 76 0.14322 72 77 0.18100 5 Singlet-A 5.3932 229.89 0.0775 0.000 70 73 0.18454 71 73 -0.13839 71 74 0.10012 72 74 0.41901 72 75 0.49567 6 Singlet-A 5.5052 225.21 0.0388 0.000 69 73 -0.12522 70 73 0.25161 72 74 -0.14184 72 76 0.52689 72 77 0.12393 72 78 0.17701 72 80 0.17059 72 82 -0.11556 7 Singlet-A 5.5378 223.89 0.0058 0.000 69 73 -0.42168 70 73 0.44238 72 76 -0.21364 72 78 -0.13017 72 80 -0.11242 8 Singlet-A 5.6629 218.94 0.0432 0.000 69 73 0.16256 71 74 0.49290 71 75 -0.17816 71 76 0.16456 71 77 0.14623 72 75 -0.10813 72 77 0.29400 72 78 -0.12734 9 Singlet-A 5.7107 217.11 0.0018 0.000 72 76 -0.28550 72 77 0.39473 72 78 0.47903 72 80 0.12478 10 Singlet-A 5.8120 213.32 0.1055 0.000 69 73 0.11833 71 73 -0.13090 71 74 -0.27560 71 75 0.24469 72 77 0.37440 72 78 -0.35950 72 82 -0.10158 PT17758.600S Mon Oct 7 18:34:39 2024 -88.87502 -66.08165 -19.09173 -14.34560 -10.27948 -10.21661 -10.20602 -10.18808 -10.18761 -10.18683 -10.18564 -10.18535 -10.17956 -10.17610 -10.14061 -10.13760 -10.13078 -7.96127 -5.92408 -5.92016 -5.91759 -5.25387 -3.61288 -3.61177 -3.61119 -1.04504 -0.93302 -0.88735 -0.79972 -0.77832 -0.76948 -0.71905 -0.70992 -0.69254 -0.67417 -0.66890 -0.66384 -0.60797 -0.57598 -0.56952 -0.53923 -0.51346 -0.48631 -0.46935 -0.46095 -0.46054 -0.44666 -0.43485 -0.42562 -0.42228 -0.41586 -0.41094 -0.40632 -0.40375 -0.39747 -0.39400 -0.38922 -0.38459 -0.38136 -0.37504 -0.37363 -0.36556 -0.35701 -0.33906 -0.31604 -0.29903 -0.29611 -0.28900 -0.26681 -0.26287 -0.24993 -0.22900 -0.03795 -0.01511 -0.00908 -0.00042 0.00153 0.00385 0.01673 0.01883 0.02096 0.02451 0.02888 0.03359 0.03816 0.04429 0.04715 0.05517 0.05576 0.05813 0.06255 0.06720 0.06954 0.07208 0.07354 0.07540 0.07782 0.08552 0.08827 0.08996 0.09242 0.09780 0.09847 0.10182 0.10653 0.10812 0.11165 0.11380 0.12079 0.12181 0.12491 0.13139 0.13463 0.13613 0.14151 0.14551 0.14877 0.14964 0.15717 0.15917 0.16185 0.16688 0.17024 0.17336 0.17359 0.17701 0.17749 0.18366 0.18546 0.19020 0.19228 0.19426 0.19718 0.19949 0.20350 0.20512 0.20917 0.21228 0.21724 0.21835 0.21984 0.22344 0.22549 0.23172 0.23275 0.23531 0.23611 0.24221 0.24952 0.25168 0.25712 0.26358 0.26891 0.27284 0.27658 0.28105 0.28937 0.29132 0.29458 0.30005 0.30350 0.30554 0.31199 0.31544 0.31781 0.32687 0.32734 0.33647 0.33955 0.34123 0.35105 0.35792 0.35969 0.36205 0.37302 0.38185 0.38850 0.39167 0.39773 0.40695 0.41470 0.42330 0.43074 0.43333 0.43920 0.44594 0.45562 0.46466 0.46924 0.48114 0.49115 0.49831 0.49963 0.51643 0.52972 0.53112 0.53953 0.55191 0.56256 0.56436 0.56723 0.57057 0.57822 0.58125 0.59166 0.59484 0.59793 0.60664 0.61568 0.61772 0.61875 0.63014 0.63060 0.63951 0.64542 0.65099 0.65414 0.65758 0.66084 0.66759 0.67445 0.67880 0.68615 0.68858 0.69934 0.70349 0.70661 0.71286 0.71345 0.72399 0.72638 0.73504 0.73548 0.75002 0.75049 0.75896 0.75948 0.77407 0.77506 0.77921 0.78567 0.79152 0.79988 0.80539 0.81674 0.82144 0.82831 0.83689 0.85193 0.85957 0.86328 0.87546 0.87943 0.88974 0.89644 0.90531 0.91699 0.92934 0.93800 0.95165 0.95398 0.96627 0.97876 0.99129 0.99412 0.99830 1.01122 1.01672 1.03648 1.05313 1.06061 1.07719 1.07958 1.09019 1.10112 1.11808 1.12870 1.13771 1.14641 1.15213 1.16927 1.17060 1.20509 1.21714 1.23489 1.24367 1.26505 1.27067 1.27361 1.30005 1.31563 1.32852 1.36635 1.38508 1.38914 1.40234 1.42398 1.43077 1.44274 1.45090 1.45722 1.46490 1.46760 1.47182 1.47406 1.49355 1.49555 1.50338 1.53953 1.54370 1.54997 1.55817 1.56464 1.56867 1.58021 1.58560 1.59132 1.59686 1.60135 1.60901 1.61593 1.62345 1.62815 1.63537 1.63893 1.64427 1.65015 1.65560 1.66048 1.67303 1.68169 1.68720 1.69273 1.70657 1.71580 1.72449 1.73084 1.74322 1.75545 1.75815 1.77808 1.78468 1.79716 1.80641 1.81608 1.81949 1.82823 1.83650 1.83859 1.84390 1.85356 1.86323 1.87181 1.88477 1.89315 1.89967 1.94601 1.96856 1.97801 1.98576 2.00380 2.00633 2.03568 2.04685 2.05810 2.06628 2.07358 2.08559 2.10281 2.10892 2.11967 2.13871 2.14117 2.15240 2.17793 2.18109 2.19326 2.19860 2.20938 2.21469 2.22481 2.23741 2.24607 2.26354 2.27829 2.29122 2.30356 2.30741 2.31973 2.36074 2.37837 2.42469 2.43626 2.43959 2.45801 2.46531 2.47716 2.48481 2.49031 2.50849 2.51453 2.52300 2.53376 2.53759 2.54358 2.54992 2.55660 2.56406 2.56612 2.57146 2.57456 2.58751 2.60074 2.60984 2.61488 2.61893 2.63647 2.64783 2.67932 2.68484 2.68674 2.69286 2.70441 2.70861 2.71241 2.72824 2.73817 2.75651 2.78335 2.79628 2.81815 2.82701 2.85028 2.88091 2.89153 2.89994 2.91705 2.93164 2.94694 2.96223 2.96580 2.97924 2.99347 3.01392 3.01839 3.03705 3.05905 3.08436 3.12228 3.14445 3.17692 3.20856 3.22648 3.25502 3.30096 3.30881 3.32786 3.34411 3.39294 3.40828 3.46756 3.52583 3.53861 3.61250 3.66675 3.73170 3.74912 3.76107 3.76371 3.78048 3.78904 3.79734 3.79892 3.80193 3.81504 3.84122 3.86435 3.90794 3.94348 3.98417 4.02418 4.14475 4.31385 4.37235 4.39764 4.83541 4.96763 5.14764 5.29334 5.81948 5.89611 8.04573 11.55032 11.57812 11.59065 17.32217 17.53022 17.55227 23.51154 23.74870 23.77308 23.88282 23.90053 23.94317 23.95067 23.97437 23.97787 24.01190 24.06825 24.10972 24.26799 35.60485 50.04844 141.34763 189.22600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.532582 1.334898 -0.282350 0.039986 0.035160 1.112116 -0.821151 -0.806417 -0.827961 0.144344 0.500556 -1.905702 -0.722553 -0.131760 -0.465223 0.264676 -0.411401 0.162346 0.165527 0.184191 0.167431 0.174989 0.161940 0.161558 0.155742 0.211362 0.167731 0.160151 0.151169 0.161624 0.146175 0.167759 0.230868 0.142947 0.196059 0.145203 0.136337 0.124257 -0.00000 0.6921 3.1637 -1.9124 3.7611 -114.1788 -110.1728 -125.5000 1.7362 -3.0873 2.1785 2.4384 6.4444 -8.8828 1.7362 -3.0873 2.1785 26.5644 24.3421 -2.0060 -8.6503 30.5253 -6.7637 4.0431 7.8020 -2.4092 6.5889 -4186.5196 -2917.1195 -720.5430 23.9078 -47.7131 -36.6471 -4.8469 5.9492 16.5853 -1179.6488 -820.1240 -637.1456 -0.1386 -2.0441 -13.7075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum silthiofam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1325.9984183 RMSD=4.243e-09 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6288828518 -0.4642133942 -0.3723972209 0 0.9795746415 2.1893600002 0.0441939647 0 -1.460223844 0.641483509 1.4291972133 0 -2.1990725316 -1.060158778 0.1179020372 0 1.1206240989 0.2957648985 0.0390587428 0 0.1875691512 -0.685529075 0.3213651482 0 -0.5746314888 2.7266725131 -0.8755737331 0 2.493862633 2.8458889322 -0.8762990463 0 0.9892154801 2.8280537529 1.8109291423 0 0.6865574973 -2.0343181574 0.2297944621 0 2.0096928389 -2.0692331182 -0.1356754759 0 -1.2109119188 -0.3023164526 0.6863302516 0 -0.0957107387 -3.2845120149 0.5474535511 0 2.8873703971 -3.276365213 -0.3010925705 0 -3.6144990894 -0.7254695456 0.2614936575 0 -4.1151862347 0.112819346 -0.8845598368 0 -5.122855232 -0.2302595391 -1.6827352069 0 -0.5762925829 3.8141645853 -1.0023210873 0 -0.6219883043 2.2732301218 -1.86996438 0 -1.4694889634 2.4470526717 -0.3173962962 0 3.4285514594 2.550517264 -0.3902659486 0 2.525926096 2.4921072561 -1.9108009587 0 2.4676529833 3.9400318154 -0.8979771149 0 1.904780659 2.5287084252 2.3295939157 0 0.93097418 3.9213156243 1.8306013197 0 0.1340637648 2.4170634444 2.3503124791 0 -0.858752276 -3.0958676664 1.3036647163 0 -0.6033465442 -3.689239291 -0.3366705515 0 0.5631562463 -4.0706620295 0.922150782 0 2.4396283509 -3.9967711258 -0.991944642 0 3.8707333392 -3.0090341932 -0.6921706874 0 3.0406036531 -3.7865752374 0.6559235784 0 -1.9423256947 -1.6741231864 -0.6400076372 0 -4.1925145517 -1.6502817432 0.3457692459 0 -3.7089136357 -0.1762096835 1.2005364354 0 -3.585107056 1.0497885329 -1.039241189 0 -5.4514701193 0.410282763 -2.4932842871 0 -5.6626850641 -1.1633850282 -1.5469017272 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H21NOSSi)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6289,-.4642,-.3724;.9796,2.1894,.0442;-1.4602,.6415,1.4292;-2.1991,-1.0602,.1179;1.1206,.2958,.0391;.1876,-.6855,.3214;-.5746,2.7267,-.8756;2.4939,2.8459,-.8763;.9892,2.8281,1.8109;.6866,-2.0343,.2298;2.0097,-2.0692,-.1357;-1.2109,-.3023,.6863;-.0957,-3.2845,.5475;2.8874,-3.2764,-.3011;-3.6145,-.7255,.2615;-4.1152,.1128,-.8846;-5.1229,-.2303,-1.6827;-.5763,3.8142,-1.0023;-.622,2.2732,-1.87;-1.4695,2.4471,-.3174;3.4286,2.5505,-.3903;2.5259,2.4921,-1.9108;2.4677,3.94,-.898;1.9048,2.5287,2.3296;.931,3.9213,1.8306;.1341,2.4171,2.3503;-.8588,-3.0959,1.3037;-.6033,-3.6892,-.3367;.5632,-4.0707,.9222;2.4396,-3.9968,-.9919;3.8707,-3.009,-.6922;3.0406,-3.7866,.6559;-1.9423,-1.6741,-.64;-4.1925,-1.6503,.3458;-3.7089,-.1762,1.2005;-3.5851,1.0498,-1.0392;-5.4515,.4103,-2.4933;-5.6627,-1.1634,-1.5469; oldchk=opt-b3lyp-pople.chk #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 silthiofam CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.2500000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 970 A 868 A 868 1245 970 72 72 1497.2105438285 38 38 38 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 -0.0379831934 0.000000 3.152018 0.000000 4.603162 3.204180 0.000000 4.889243 4.546274 2.271779 0.000000 1.738306 1.898848 2.951742 3.586800 0.000000 2.547607 2.994843 2.388195 2.424418 1.383194 0.000000 4.549444 1.884206 3.231757 4.238619 3.101573 3.695502 0.000000 3.350959 1.889816 5.080307 6.186217 3.037564 4.384553 3.070809 0.000000 4.277201 1.878663 3.305535 5.305631 3.093425 3.899577 3.110176 3.079850 0.000000 2.569142 4.237896 3.634165 3.047682 2.377831 1.441044 5.047719 5.320359 5.121938 0.000000 1.736526 4.385101 4.673022 4.335463 2.532625 2.333165 5.497899 4.994133 5.367873 1.373126 0.000000 3.986369 3.379204 1.226689 1.368904 2.492533 1.495259 3.466868 5.106698 3.988045 2.609338 3.764304 0.000000 4.027856 5.601141 4.248860 3.091342 3.815274 2.624133 6.195862 6.805496 6.335369 1.508587 2.525132 3.186919 0.000000 2.824907 5.799402 6.102870 5.564084 3.999651 3.793259 6.953556 6.161794 6.732574 2.582266 1.501615 5.159059 3.101430 0.000000 6.280915 5.445086 2.805886 1.461529 4.849102 3.802749 4.738249 7.166677 6.018510 4.495907 5.796118 2.477252 4.360315 7.006988 0.000000 6.788059 5.579533 3.561149 2.460142 5.319798 4.539308 4.400890 7.151871 6.379112 5.376684 6.544946 3.327889 5.454237 7.801462 1.505608 0.000000 7.865187 6.787967 4.884560 3.532638 6.497870 5.694234 5.484642 8.253934 7.675701 6.376651 7.526517 4.573944 6.290817 8.680519 2.510059 1.330483 0.000000 5.382794 2.481110 4.093839 5.258074 4.042664 4.752144 1.094855 3.221691 3.367136 6.108817 6.484810 4.494408 7.281756 7.922392 5.606800 5.122264 6.123035 0.000000 4.506048 2.497206 3.774878 4.189307 3.254449 3.769823 1.093922 3.320216 4.056203 4.967520 5.365677 3.676264 6.083533 6.750923 4.742408 4.223841 5.153670 1.769003 0.000000 5.027439 2.488989 2.512122 3.608644 3.385821 3.600962 1.091109 4.022387 3.274165 5.003063 5.703908 2.938258 5.957018 7.193052 3.873123 3.573518 4.730670 1.770852 1.777341 0.000000 3.119037 2.513300 5.554726 6.705622 3.254959 4.634909 4.036338 1.094128 3.297370 5.378078 4.839429 5.551787 6.880938 5.852639 7.794963 7.943216 9.084589 4.243842 4.321258 4.899675 0.000000 3.334234 2.510949 5.519945 6.249787 3.255879 4.532974 3.277220 1.093793 4.040497 5.334225 4.921727 5.340211 6.803332 5.999756 7.264743 7.128713 8.122016 3.492411 3.155779 4.301664 1.769229 0.000000 4.438424 2.483327 5.632440 6.914640 3.996649 5.299188 3.275399 1.094671 3.280312 6.335379 6.074710 5.834328 7.800906 7.253194 7.752667 7.614559 8.696148 3.048333 3.642646 4.250547 1.764043 1.767963 0.000000 4.096665 2.488818 3.961766 5.883295 3.293553 4.160904 4.057065 3.274961 1.094020 5.168601 5.218201 4.519132 6.400900 6.448633 6.732694 7.239289 8.549758 4.348538 4.907761 4.289396 3.117690 4.285803 3.567334 0.000000 5.193165 2.488631 4.078756 6.127448 4.048482 4.904433 3.319248 3.305522 1.094989 6.171863 6.396605 4.871971 7.390839 7.757462 6.687005 6.880442 8.138056 3.210729 4.338440 3.542537 3.612372 4.310986 3.131593 1.771058 0.000000 4.683911 2.466763 2.557907 4.745340 3.288632 3.707502 3.317295 4.020394 1.091390 4.961516 5.461225 3.460177 5.984234 6.857534 5.318872 5.816362 7.135054 3.700898 4.289876 3.112708 4.287450 4.887098 4.279773 1.774354 1.779871 0.000000 4.679571 5.735795 3.787522 2.710462 4.125570 2.805251 6.223486 7.162174 6.226166 2.160571 3.369519 2.882542 1.090722 4.079370 3.781408 5.068369 5.942463 7.290123 6.241409 5.807306 7.289173 7.281092 8.088021 6.350236 7.260967 5.698558 0.000000 4.566112 6.099887 4.754754 3.108865 4.358154 3.175033 6.438569 7.252021 7.044398 2.173361 3.081038 3.589835 1.096893 3.515229 4.267174 5.204695 5.848281 7.532921 6.156491 6.197149 7.429242 7.104877 8.243293 7.215438 8.060506 6.711973 1.762958 0.000000 4.353108 6.334989 5.153201 4.164115 4.489577 3.458487 7.122509 7.402751 6.968768 2.154363 2.686481 4.171733 1.092033 2.743939 5.392549 6.530896 7.339268 8.195879 7.031745 6.938928 7.333004 7.412693 8.432745 6.879865 8.051849 6.656902 1.765673 1.758079 0.000000 3.591465 6.439997 6.525656 5.601160 4.607451 4.214366 7.369125 6.843852 7.519178 2.901228 2.152544 5.458209 3.050410 1.093953 6.994639 7.737303 8.476730 8.372969 7.032591 7.566973 6.648832 6.554181 7.937409 7.341700 8.540427 7.591020 4.118345 3.127884 2.681486 0.000000 2.849660 5.993691 6.800411 6.426265 4.361135 4.471200 7.259011 6.017458 6.974256 3.455295 2.157866 5.920279 4.164761 1.091518 7.883708 8.576590 9.465064 8.150354 7.033780 7.643776 5.585274 5.792765 7.092285 6.607770 7.939541 7.256855 5.134095 4.539433 3.830555 1.764525 0.000000 3.502149 6.350894 6.361062 5.931022 4.553278 4.227082 7.605117 6.829071 7.021079 2.965388 2.153757 5.496942 3.178097 1.095297 7.335962 8.293594 9.206452 8.579217 7.517708 7.755411 6.434575 6.802560 7.902110 6.631295 8.077251 7.057199 4.012683 3.777974 2.507853 1.766585 1.763815 0.000000 4.736185 4.892048 3.142621 1.008612 3.704491 2.537323 4.614443 6.337674 5.905135 2.792369 4.003613 2.043524 2.722757 5.099805 2.123396 2.823879 3.645242 5.667329 4.340240 4.160738 6.837856 6.240005 7.143752 6.425150 6.757862 5.476424 2.640710 2.438354 3.802785 4.971929 5.964593 5.565202 0.000000 6.960890 6.448589 3.727119 2.091406 5.666623 4.485140 5.808484 8.149641 7.003750 4.895537 6.234957 3.289825 4.415335 7.292966 1.093838 2.151329 2.645152 6.689887 5.749094 4.964152 8.733219 8.209077 8.783868 7.653530 7.713466 6.267437 3.757826 4.183921 5.367202 7.161062 8.242542 7.548374 2.456761 0.000000 6.536416 5.377264 2.403646 2.057446 4.989612 4.026776 4.749809 7.205606 5.609866 4.869812 6.170207 2.553492 4.810748 7.441560 1.091972 2.143880 3.211761 5.530731 4.995682 3.768375 7.804428 7.461472 7.713441 6.332844 6.222158 4.776560 4.081477 4.934463 5.787473 7.563612 8.310131 7.673808 2.958408 1.771267 0.000000 6.430440 4.827916 3.282534 2.777040 4.886224 4.369858 3.449883 6.340852 5.675396 5.419343 6.468888 3.231499 5.786160 7.820066 2.200981 1.087576 2.101732 4.086086 3.311644 2.636142 7.201719 6.339134 6.708902 6.608716 6.072615 5.214475 5.487138 5.642950 6.875621 7.859226 8.496120 8.376398 3.205903 3.094766 2.556365 0.000000 8.399703 7.138785 5.600836 4.422509 7.044026 6.397016 5.636152 8.466117 8.115066 7.146091 8.208244 5.347904 7.182044 9.377278 3.500457 2.112376 1.084100 6.129987 5.213731 4.973841 9.373264 8.265115 8.815704 9.047779 8.471064 7.660665 6.913969 6.705324 8.241347 9.162182 10.091542 9.982307 4.482575 3.727079 4.126111 2.450820 0.000000 8.403475 7.608686 5.456684 3.844326 7.117420 6.159890 6.439838 9.113356 8.453070 6.650418 7.853503 5.054409 6.314801 8.894952 2.767152 2.112379 1.086550 7.137504 6.109281 5.668319 9.888451 8.974876 9.621245 9.269591 8.985435 7.849216 5.910837 5.782863 7.301341 8.601368 9.747977 9.353117 3.863209 2.445541 3.512856 3.077692 1.848427 0.000000 C13H21NOSSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.29569999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;4;3;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0Si0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6105,.5901,-.5198;-1.1194,-2.1399,-.0112;1.3054,-.711,1.5204;2.2028,.9518,.2591;-1.168,-.2417,-.0207;-.2071,.6934,.319;.4592,-2.7526,-.8376;-2.606,-2.723,-1.0218;-1.2655,-2.7761,1.7505;-.6338,2.0647,.2006;-1.9295,2.1634,-.2431;1.1469,.2432,.7659;.1877,3.2758,.5671;-2.7363,3.4116,-.458;3.5892,.549,.4863;4.1163,-.3134,-.6296;5.1853,-.0202,-1.3655;.4157,-3.839,-.9664;.5877,-2.3028,-1.8265;1.3316,-2.5163,-.2264;-3.5526,-2.3823,-.5918;-2.559,-2.3689,-2.0556;-2.6315,-3.8171,-1.0442;-2.1948,-2.4323,2.2142;-1.2615,-3.8708,1.7713;-.4252,-2.4066,2.3408;.8941,3.051,1.3671;.7662,3.6548,-.2843;-.4536,4.0932,.9035;-2.2137,4.1089,-1.1194;-3.7063,3.1919,-.9077;-2.9215,3.9293,.4892;2.0218,1.5769,-.5114;4.2053,1.4448,.6069;3.6007,-.0034,1.4281;3.5517,-1.2237,-.8177;5.5303,-.6765,-2.1563;5.7606,.8858,-1.1957; 0.4290904 0.3028252 0.2045957 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= 868 RedAO= T EigKep= 1.80D-06 NBF= 868 NBsUse= 865 1.00D-06 EigRej= 6.97D-07 NBFU= 865 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= 956 956 956 956 956 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1326.00419119469 -1326.05663371071 -0.052442516017 -1326.05658760005 0.000046110652 -1326.05691404759 -0.000326447535 -1326.05695333503 -0.000039287437 -1326.05695810328 -0.000004768248 -1326.05695883936 -0.000000736080 -1326.05695888063 -0.000000041275 -1326.05695888892 -0.000000008291 -1326.05695888955 -0.000000000632 -1326.05695888963 -0.000000000078 -1326.05695889 11 1.321774235166e+03 -6.115029577044e+03 1.970025822353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413678862 LenY= 1412736992 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. PT15886.500S Mon Oct 7 19:10:37 2024 -88.87349 -66.07816 -19.09093 -14.34455 -10.27680 -10.21489 -10.20448 -10.18738 -10.18617 -10.18552 -10.18456 -10.18354 -10.17808 -10.17497 -10.13861 -10.13568 -10.12918 -7.95806 -5.92063 -5.91701 -5.91513 -5.24908 -3.60813 -3.60709 -3.60653 -1.04158 -0.93102 -0.88379 -0.79824 -0.77618 -0.76747 -0.71749 -0.70845 -0.69070 -0.67318 -0.66824 -0.66210 -0.60631 -0.57479 -0.56779 -0.53759 -0.51143 -0.48484 -0.46788 -0.46003 -0.45926 -0.44613 -0.43336 -0.42442 -0.42156 -0.41510 -0.40997 -0.40559 -0.40295 -0.39685 -0.39293 -0.38849 -0.38418 -0.38025 -0.37466 -0.37238 -0.36494 -0.35634 -0.33732 -0.31427 -0.29805 -0.29516 -0.28887 -0.26644 -0.26275 -0.24932 -0.22933 -0.03894 -0.01573 -0.01012 -0.00139 0.00064 0.00304 0.01583 0.01808 0.02007 0.02282 0.02763 0.03217 0.03692 0.04287 0.04577 0.05334 0.05409 0.05653 0.06042 0.06501 0.06705 0.06991 0.07138 0.07302 0.07581 0.08326 0.08625 0.08846 0.08975 0.09567 0.09659 0.09986 0.10381 0.10560 0.10866 0.11195 0.11739 0.11863 0.12187 0.12856 0.13129 0.13352 0.13803 0.14171 0.14417 0.14797 0.15313 0.15594 0.15852 0.16179 0.16678 0.16878 0.17183 0.17397 0.17630 0.17836 0.18165 0.18601 0.18816 0.18991 0.19235 0.19487 0.19812 0.20316 0.20423 0.20660 0.20959 0.21133 0.21502 0.21735 0.21998 0.22425 0.22688 0.23021 0.23169 0.23490 0.24023 0.24446 0.24853 0.25326 0.25683 0.26065 0.26463 0.27049 0.27385 0.27768 0.28210 0.28569 0.28796 0.29459 0.29825 0.30083 0.30272 0.30413 0.30655 0.31316 0.31659 0.31888 0.32051 0.32878 0.33309 0.33700 0.34002 0.34254 0.34764 0.35231 0.35403 0.35641 0.36242 0.36323 0.37251 0.37553 0.38052 0.38354 0.38899 0.39430 0.39488 0.39791 0.40304 0.40983 0.41318 0.41673 0.42242 0.42471 0.43106 0.43746 0.43878 0.44461 0.44748 0.45811 0.46404 0.46466 0.46718 0.47347 0.47805 0.48126 0.48770 0.49363 0.49702 0.49931 0.50602 0.50792 0.51212 0.51908 0.52151 0.52942 0.52994 0.53508 0.54378 0.54735 0.55088 0.55210 0.55756 0.56293 0.56465 0.56921 0.57641 0.58199 0.58492 0.58607 0.59101 0.59267 0.59735 0.59888 0.60660 0.60846 0.61132 0.61585 0.61914 0.62393 0.62824 0.63363 0.63676 0.64482 0.64684 0.64995 0.65615 0.66251 0.66496 0.67157 0.67595 0.68223 0.69160 0.69340 0.69574 0.70067 0.70230 0.70694 0.70890 0.72102 0.72380 0.72757 0.73376 0.73635 0.74129 0.74745 0.75043 0.75326 0.75868 0.77110 0.77282 0.77548 0.78580 0.79054 0.79572 0.80184 0.80615 0.80928 0.81943 0.82368 0.82642 0.83700 0.83931 0.84366 0.84533 0.84673 0.85852 0.86630 0.87014 0.87378 0.88490 0.89296 0.89727 0.90493 0.90621 0.91549 0.92141 0.92201 0.92599 0.93000 0.93979 0.94783 0.95155 0.95780 0.96438 0.97220 0.97494 0.97911 0.98382 0.99020 1.00033 1.00621 1.01568 1.02482 1.02593 1.03203 1.03861 1.04273 1.04549 1.05259 1.05796 1.06501 1.06766 1.07504 1.08709 1.08762 1.09688 1.10291 1.10829 1.11015 1.11500 1.12303 1.12585 1.12992 1.13360 1.14272 1.14696 1.15316 1.15697 1.16206 1.16518 1.16881 1.17471 1.17833 1.18477 1.18953 1.19338 1.19893 1.20473 1.20951 1.21362 1.22378 1.23082 1.23288 1.23850 1.24480 1.24615 1.25114 1.25264 1.25915 1.26409 1.26968 1.27624 1.28236 1.28486 1.28558 1.29240 1.29543 1.30655 1.30696 1.31622 1.32208 1.33062 1.33484 1.34003 1.34623 1.34970 1.35258 1.36274 1.36775 1.36926 1.37560 1.37865 1.38904 1.39353 1.39901 1.40274 1.41366 1.42179 1.42439 1.43633 1.44544 1.45148 1.45310 1.46118 1.46678 1.47988 1.48240 1.48448 1.49164 1.49784 1.50287 1.51320 1.51757 1.52180 1.52948 1.53752 1.54348 1.54767 1.55398 1.55667 1.56176 1.56480 1.57822 1.58362 1.58747 1.59979 1.60301 1.60773 1.61703 1.62779 1.63001 1.64058 1.64288 1.65369 1.66222 1.66714 1.68623 1.69409 1.71329 1.71905 1.73685 1.74280 1.75876 1.75949 1.77195 1.78654 1.79427 1.80233 1.81492 1.83164 1.84082 1.85664 1.87341 1.88103 1.89086 1.90248 1.91710 1.92718 1.94149 1.94623 1.95906 1.97055 1.98212 1.99227 1.99699 2.00013 2.01169 2.01530 2.03024 2.04006 2.04969 2.05996 2.06705 2.07454 2.07915 2.08424 2.09101 2.09144 2.10411 2.10932 2.11979 2.14064 2.14647 2.15739 2.15961 2.16965 2.17953 2.18757 2.18964 2.20401 2.22498 2.23676 2.23991 2.24946 2.26265 2.27923 2.28617 2.29048 2.30183 2.32305 2.33106 2.34970 2.35859 2.36367 2.38044 2.38317 2.42181 2.43378 2.44126 2.46048 2.48064 2.48517 2.52264 2.52897 2.54905 2.59291 2.60407 2.62491 2.64666 2.65258 2.69829 2.70658 2.72223 2.73701 2.73786 2.75963 2.76844 2.77151 2.78837 2.79755 2.80610 2.80927 2.83152 2.83886 2.84286 2.84786 2.85998 2.86783 2.88111 2.88363 2.89148 2.90755 2.91325 2.91866 2.92899 2.93903 2.94785 2.95619 2.96032 2.96932 2.97319 2.98629 2.98803 2.99744 3.00979 3.01702 3.02470 3.03349 3.04257 3.04793 3.05329 3.07732 3.08132 3.09102 3.09684 3.10863 3.11517 3.11655 3.12573 3.13143 3.14000 3.14560 3.14990 3.15547 3.16969 3.17754 3.18023 3.18823 3.19205 3.19793 3.20397 3.21071 3.21490 3.22491 3.23594 3.24324 3.24852 3.25846 3.26759 3.28478 3.28499 3.28815 3.30674 3.31664 3.31878 3.32581 3.33386 3.34798 3.35725 3.36187 3.37231 3.38343 3.38782 3.39298 3.40689 3.41400 3.43510 3.43777 3.45272 3.45518 3.47104 3.47935 3.49031 3.50375 3.51372 3.52393 3.53479 3.55015 3.55973 3.56477 3.57581 3.58399 3.60231 3.60487 3.61495 3.63569 3.66395 3.68521 3.68775 3.69127 3.69993 3.71768 3.72479 3.73951 3.75483 3.77044 3.77832 3.79480 3.80914 3.81543 3.81896 3.83668 3.87760 3.88319 3.91195 3.93253 3.94686 3.95091 3.96411 3.97150 3.97672 3.98921 4.00343 4.01753 4.04333 4.05475 4.07819 4.09316 4.10884 4.11877 4.13449 4.15777 4.17079 4.19649 4.20915 4.23264 4.24576 4.25727 4.27911 4.28842 4.29584 4.30235 4.30993 4.31833 4.32822 4.32998 4.33496 4.33701 4.34430 4.35326 4.35763 4.36338 4.36938 4.37204 4.38949 4.39645 4.39898 4.40859 4.41706 4.42342 4.42828 4.43288 4.44538 4.46293 4.46702 4.47443 4.47904 4.48648 4.48909 4.49768 4.50457 4.52406 4.52682 4.53241 4.53996 4.54530 4.55755 4.57636 4.59154 4.61084 4.61957 4.64172 4.65659 4.68243 4.68654 4.69151 4.71444 4.72717 4.73363 4.75478 4.77171 4.78208 4.80277 4.81876 4.83014 4.84999 4.89430 4.92295 4.95060 4.99585 5.06376 5.11265 5.12871 5.14629 5.16555 5.17847 5.19042 5.21336 5.24040 5.31291 5.36246 5.42452 5.48324 5.50830 5.52315 5.56868 5.61405 5.65347 5.67499 5.69701 5.70728 5.73561 5.73842 5.74838 5.75012 5.76090 5.77571 5.78786 5.79499 5.79705 5.80512 5.83770 5.85062 5.86439 5.89223 6.05953 6.09337 6.14425 6.33386 6.34078 6.36961 6.80026 6.90855 7.07219 7.12130 7.16189 7.18364 7.19709 7.20132 7.20950 7.22618 7.23732 7.24312 7.25010 7.26647 7.27713 7.28171 7.31131 7.32139 7.32426 7.34854 7.36015 7.37617 7.40737 7.41765 7.42785 7.44353 7.46123 7.46879 7.50024 7.53225 7.55572 7.57761 7.61875 7.63035 7.64005 7.67827 7.70680 7.72061 7.75266 7.76102 7.78531 7.84027 7.85825 7.89837 7.91611 7.92504 7.93093 7.95074 7.95782 7.97523 7.98551 8.00019 8.05570 8.06205 8.09217 8.10206 8.12918 8.15450 8.17686 8.19866 8.29776 8.35274 8.38362 8.41217 8.43380 8.65650 8.74125 8.81595 10.42303 10.64341 10.84228 11.20896 11.33249 11.96953 11.97325 12.04708 14.49735 14.51544 14.71583 14.87774 15.12157 17.52243 17.99292 18.10637 24.04298 24.12958 24.19698 24.20196 24.24088 24.39682 24.44105 24.49609 24.71849 25.17089 25.37990 25.49580 25.76367 36.11611 50.48651 141.99542 189.68227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S Si O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.435908 0.966708 -0.742670 -0.666421 0.049565 0.237681 -0.838074 -0.752592 -0.834711 0.240548 0.534193 0.386623 -0.699842 -0.596181 0.012348 0.137660 -0.466831 0.155856 0.158646 0.211840 0.174847 0.171026 0.152790 0.157976 0.154037 0.206801 0.165209 0.158033 0.144361 0.169689 0.138833 0.175414 0.224662 0.127105 0.174813 0.155085 0.153156 0.137724 -0.00000 0.7041 3.1222 -1.8517 3.6977 -114.1034 -110.2717 -124.9312 1.7375 -3.0368 2.1164 2.3320 6.1637 -8.4957 1.7375 -3.0368 2.1164 25.7649 23.5335 -1.5659 -8.3285 29.3507 -6.3593 3.6495 7.6423 -2.2605 6.2387 -4183.5766 -2922.3926 -718.3969 24.3939 -45.2855 -35.4418 -5.3696 6.5468 15.5167 -1179.6191 -819.1433 -635.0790 0.4270 -1.6826 -12.9495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-07T00:00:00.000 0 Single Point silthiofam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1326.0569589 RMSD=7.106e-09 Dipole=-0.1731839,-1.23877,-0.7428401 Quadrupole=1.3090838,4.7070206,-6.0161044,1.2268647,2.7902351,-1.3679483 PG=C01 [X(C13H21N1O1S1Si1)] 0 2.6288828518 -0.4642133942 -0.3723972209 0 0.9795746415 2.1893600002 0.0441939647 0 -1.460223844 0.641483509 1.4291972133 0 -2.1990725316 -1.060158778 0.1179020372 0 1.1206240989 0.2957648985 0.0390587428 0 0.1875691512 -0.685529075 0.3213651482 0 -0.5746314888 2.7266725131 -0.8755737331 0 2.493862633 2.8458889322 -0.8762990463 0 0.9892154801 2.8280537529 1.8109291423 0 0.6865574973 -2.0343181574 0.2297944621 0 2.0096928389 -2.0692331182 -0.1356754759 0 -1.2109119188 -0.3023164526 0.6863302516 0 -0.0957107387 -3.2845120149 0.5474535511 0 2.8873703971 -3.276365213 -0.3010925705 0 -3.6144990894 -0.7254695456 0.2614936575 0 -4.1151862347 0.112819346 -0.8845598368 0 -5.122855232 -0.2302595391 -1.6827352069 0 -0.5762925829 3.8141645853 -1.0023210873 0 -0.6219883043 2.2732301218 -1.86996438 0 -1.4694889634 2.4470526717 -0.3173962962 0 3.4285514594 2.550517264 -0.3902659486 0 2.525926096 2.4921072561 -1.9108009587 0 2.4676529833 3.9400318154 -0.8979771149 0 1.904780659 2.5287084252 2.3295939157 0 0.93097418 3.9213156243 1.8306013197 0 0.1340637648 2.4170634444 2.3503124791 0 -0.858752276 -3.0958676664 1.3036647163 0 -0.6033465442 -3.689239291 -0.3366705515 0 0.5631562463 -4.0706620295 0.922150782 0 2.4396283509 -3.9967711258 -0.991944642 0 3.8707333392 -3.0090341932 -0.6921706874 0 3.0406036531 -3.7865752374 0.6559235784 0 -1.9423256947 -1.6741231864 -0.6400076372 0 -4.1925145517 -1.6502817432 0.3457692459 0 -3.7089136357 -0.1762096835 1.2005364354 0 -3.585107056 1.0497885329 -1.039241189 0 -5.4514701193 0.410282763 -2.4932842871 0 -5.6626850641 -1.1633850282 -1.5469017272