Gaussian 09 GINC-KIMIK2023 CBGUSER 000200657 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.2193999999999 0 1 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26807.inp" -scrdir="/scratch/" chk=000200657.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 16 16 14 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 27.9769284 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 5 6 17 18 5 8 5 9 6 7 22 19 20 21 10 11 12 23 24 13 25 26 14 27 15 28 29 30 31 32 33 34 16 35 16 36 37 1.9564 1.8937 1.4724 1.4764 1.4312 1.4563 1.4357 1.4583 1.4863 1.4163 1.0348 1.1253 1.1262 1.1208 1.4117 1.4182 1.519 1.105 1.1037 1.5172 1.1043 1.1026 1.3952 1.0845 1.3912 1.0858 1.0948 1.0987 1.0971 1.0954 1.0974 1.0991 1.3973 1.0897 1.4006 1.0896 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 17 5 5 6 6 7 1 1 1 2 2 3 1 1 1 4 4 20 4 4 10 2 2 2 12 12 23 3 3 3 13 13 25 7 7 14 7 7 15 8 8 8 29 29 30 9 9 9 32 32 33 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 17 18 17 18 18 8 9 7 22 22 2 3 19 3 19 19 4 20 21 20 21 21 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 16 36 36 15 37 37 107.6801 112.1307 105.3073 112.9849 107.5571 110.7776 116.105 115.3793 118.1647 112.3374 114.1716 120.6841 108.3165 109.8442 108.1806 99.3059 110.0194 114.6982 106.9847 109.4753 108.0887 112.1261 104.8587 122.5688 117.8323 119.4007 104.3605 109.3459 107.3515 112.5595 112.3347 110.5445 104.142 107.7903 108.5559 113.1177 112.9032 109.9611 119.6757 120.6257 119.6923 119.7824 120.1013 120.1084 111.4643 110.8574 111.3183 108.175 108.2356 106.5999 111.3959 111.58 110.8386 108.0057 107.979 106.8465 120.944 119.3645 119.6915 120.7889 119.5842 119.6267 119.4035 120.3717 120.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 8 8 8 5 5 5 9 9 9 5 5 5 7 7 7 22 22 22 6 6 22 22 4 4 11 11 4 4 10 10 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 27 27 7 7 28 28 10 10 35 35 11 11 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 3 19 2 3 19 2 3 19 4 20 21 4 20 21 4 20 21 1 3 19 12 23 24 1 2 19 13 25 26 1 20 21 1 20 21 10 11 10 11 14 27 14 27 15 28 15 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 37 171.3494 45.9971 -74.1911 46.4544 -78.8979 160.9138 -74.0996 160.5481 40.3598 -57.955 -177.8103 69.0847 66.4264 -53.4289 -166.5339 -171.0013 69.1434 -43.9616 -63.7343 61.6811 176.4492 -157.245 -36.6077 83.3506 -165.1059 62.4789 -45.0271 178.9292 -60.6681 58.4034 172.722 -68.0381 47.0505 36.4906 155.7305 -89.1809 24.4197 -160.7325 159.8858 -25.2664 174.1045 -4.9797 -0.6656 -179.7498 -174.2286 4.7509 0.788 179.7674 -173.519 -52.9564 65.5245 68.0142 -171.4232 -52.9422 -57.5425 63.0201 -178.4989 171.6522 -67.5515 51.3967 54.8985 175.6948 -65.357 -70.7856 50.0108 168.9589 0.377 -179.6786 179.4698 -0.5858 -0.6211 179.5543 -179.6005 0.5749 -0.2004 179.9078 179.8554 -0.0364 0.3244 -179.7836 -179.8511 0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 9014 LenP2D= 28260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00320 0.00482 0.00523 0.00620 0.00855 0.00920 0.01126 0.01321 0.01379 0.01569 0.01791 0.01927 0.02023 0.02041 0.02099 0.02107 0.02132 0.02139 0.02154 0.04085 0.04839 0.04949 0.05282 0.05420 0.05460 0.05661 0.05698 0.05701 0.05724 0.05752 0.05831 0.05979 0.06382 0.07601 0.09203 0.09903 0.11129 0.11205 0.11326 0.13388 0.13546 0.13571 0.15903 0.15969 0.15992 0.15997 0.16000 0.16000 0.16001 0.16002 0.16013 0.16026 0.16137 0.16297 0.17319 0.17926 0.18133 0.19463 0.20016 0.21322 0.21599 0.21851 0.22003 0.22004 0.22165 0.22716 0.23551 0.25043 0.26402 0.29038 0.30478 0.30771 0.30928 0.31175 0.31565 0.32851 0.33135 0.33226 0.33381 0.33523 0.33801 0.33882 0.33982 0.34205 0.34292 0.34378 0.34851 0.34979 0.35281 0.35433 0.35623 0.37029 0.37728 0.37933 0.39724 0.40922 0.41418 0.42249 0.42427 0.44330 0.45160 0.45751 0.46097 0.48912 RFO step: Lambda=-3.56179204D-08. 1 2 0.00112637 0.00000091 0.00000094 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.68589 3.63952 2.84473 2.84844 2.74409 2.80285 2.79447 2.81482 2.76327 2.63932 1.93823 2.09992 2.10091 2.10666 2.69694 2.70241 2.88579 2.09299 2.09865 2.88529 2.09051 2.09899 2.66824 2.06855 2.65868 2.07505 2.08880 2.08555 2.08583 2.08873 2.08731 2.08552 2.67098 2.07259 2.67887 2.07246 2.06910 1.88155 1.92533 1.90589 1.92369 1.91034 1.91662 2.01112 1.97857 2.15546 2.04635 2.07025 2.05988 1.81950 1.92016 1.96199 1.79371 1.90744 1.94172 1.87297 1.90403 1.93301 1.95767 1.85032 2.13309 2.08521 2.06488 1.86830 1.90845 1.90585 1.95068 1.93498 1.89505 1.87870 1.89465 1.89624 1.95108 1.94767 1.89411 2.09939 2.09707 2.08671 2.10654 2.08089 2.09571 1.92508 1.93026 1.93190 1.89349 1.89296 1.88904 1.92178 1.93929 1.93136 1.88623 1.89189 1.89193 2.11486 2.07744 2.09088 2.10884 2.08130 2.09304 2.07185 2.10644 2.10490 -2.99518 1.09750 -0.94593 1.18672 -1.00378 -3.04721 -0.92117 -3.11167 1.12809 -0.88976 -3.00680 1.27906 1.21255 -0.90449 -2.90181 -2.96093 1.20521 -0.79211 -0.92026 1.19871 -3.03584 -2.96942 -0.85329 1.21794 -2.89713 1.13489 -0.84491 -3.11509 -1.00023 1.05643 -3.02915 -0.94759 1.11586 0.27460 2.35617 -1.86357 0.02246 -3.12150 2.99981 -0.14416 3.13727 -0.01025 -0.00197 3.13369 -3.14024 -0.00862 -0.00093 3.13069 -3.11660 -1.02196 1.07155 1.07737 -3.11117 -1.01767 -1.03951 1.05514 -3.13455 3.12076 -1.07319 1.02954 1.04160 3.13084 -1.04962 -1.08332 1.00592 3.10865 0.00335 -3.14159 -3.13235 0.00590 0.00254 3.14051 -3.12900 0.00897 -0.00174 3.14062 -3.13997 0.00240 -0.00120 3.13962 -3.13915 0.00167 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 0.00006 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00005 -0.00007 -0.00005 -0.00001 0.00001 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0.00086 0.00094 -0.00025 -0.00016 -0.00010 -0.00054 -0.00055 -0.00053 0.00049 0.00035 0.00027 0.00014 0.00000 -0.00008 -0.00029 -0.00028 0.00006 0.00007 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00007 -0.00001 -0.00006 -0.00009 -0.00006 -0.00012 -0.00012 -0.00009 -0.00014 -0.00027 -0.00024 -0.00030 0.00058 0.00052 0.00050 0.00061 0.00056 0.00053 0.00054 0.00049 0.00046 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00012 -0.00010 0.00006 0.00007 0.00001 0.00009 0.00010 0.00001 0.00000 0.00010 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00003 0.00002 0.00000 0.00003 0.00004 0.00001 0.00004 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00006 0.00004 0.00005 0.00004 -0.00006 0.00004 -0.00009 0.00002 -0.00004 0.00001 0.00003 -0.00010 0.00003 0.00003 0.00009 -0.00010 -0.00004 0.00008 0.00006 0.00007 -0.00014 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0.00041 0.00026 0.00026 0.00028 0.00023 0.00023 0.00025 0.00034 0.00020 0.00006 0.00124 0.00117 0.00130 -0.00076 -0.00067 -0.00068 -0.00146 -0.00152 -0.00150 -0.00047 -0.00049 -0.00065 -0.00073 -0.00075 -0.00091 0.00017 0.00011 0.00043 0.00037 0.00000 0.00007 0.00006 0.00013 0.00001 0.00004 -0.00005 -0.00002 -0.00048 -0.00039 -0.00048 -0.00049 -0.00039 -0.00049 -0.00054 -0.00044 -0.00054 0.00095 0.00085 0.00079 0.00098 0.00088 0.00083 0.00100 0.00090 0.00085 -0.00004 0.00000 -0.00011 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00000 0.00003 0.00001 0.00004 3.68588 3.63942 2.84473 2.84844 2.74405 2.80293 2.79458 2.81483 2.76326 2.63941 1.93823 2.09991 2.10098 2.10662 2.69696 2.70243 2.88576 2.09296 2.09867 2.88526 2.09050 2.09898 2.66825 2.06855 2.65869 2.07505 2.08879 2.08557 2.08587 2.08873 2.08735 2.08553 2.67100 2.07261 2.67889 2.07247 2.06910 1.88157 1.92523 1.90588 1.92363 1.91062 1.91648 2.01113 1.97856 2.15544 2.04636 2.07030 2.05983 1.81939 1.92035 1.96204 1.79378 1.90726 1.94169 1.87296 1.90422 1.93303 1.95759 1.85022 2.13312 2.08520 2.06487 1.86834 1.90848 1.90581 1.95058 1.93493 1.89517 1.87862 1.89468 1.89631 1.95106 1.94771 1.89408 2.09940 2.09705 2.08673 2.10655 2.08088 2.09571 1.92520 1.93033 1.93181 1.89347 1.89295 1.88897 1.92189 1.93919 1.93147 1.88615 1.89191 1.89188 2.11486 2.07744 2.09088 2.10885 2.08130 2.09303 2.07184 2.10645 2.10490 -2.99486 1.09787 -0.94539 1.18716 -1.00330 -3.04656 -0.92050 -3.11096 1.12897 -0.88937 -3.00641 1.27947 1.21281 -0.90423 -2.90153 -2.96070 1.20544 -0.79186 -0.91992 1.19891 -3.03578 -2.96818 -0.85212 1.21924 -2.89789 1.13422 -0.84559 -3.11655 -1.00175 1.05492 -3.02962 -0.94807 1.11522 0.27387 2.35542 -1.86448 0.02263 -3.12140 3.00023 -0.14379 3.13727 -0.01018 -0.00192 3.13381 -3.14023 -0.00858 -0.00098 3.13068 -3.11708 -1.02235 1.07106 1.07688 -3.11157 -1.01816 -1.04004 1.05469 -3.13508 3.12171 -1.07234 1.03033 1.04258 3.13172 -1.04880 -1.08231 1.00682 3.10949 0.00331 -3.14158 -3.13246 0.00584 0.00256 3.14052 -3.12901 0.00896 -0.00173 3.14060 -3.14000 0.00234 -0.00120 3.13965 -3.13914 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005130 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.237096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 5 6 17 18 5 8 5 9 6 7 22 19 20 21 10 11 12 23 24 13 25 26 14 27 15 28 29 30 31 32 33 34 16 35 16 36 37 1.9505 1.926 1.5054 1.5073 1.4521 1.4832 1.4788 1.4895 1.4623 1.3967 1.0257 1.1112 1.1118 1.1148 1.4272 1.4301 1.5271 1.1076 1.1106 1.5268 1.1062 1.1107 1.412 1.0946 1.4069 1.0981 1.1053 1.1036 1.1038 1.1053 1.1046 1.1036 1.4134 1.0968 1.4176 1.0967 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 17 5 5 6 6 7 1 1 1 2 2 3 1 1 1 4 4 20 4 4 10 2 2 2 12 12 23 3 3 3 13 13 25 7 7 14 7 7 15 8 8 8 29 29 30 9 9 9 32 32 33 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 17 18 17 18 18 8 9 7 22 22 2 3 19 3 19 19 4 20 21 20 21 21 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 16 36 36 15 37 37 107.8049 110.313 109.1994 110.2192 109.4543 109.8141 115.229 113.3638 123.499 117.2475 118.6168 118.0222 104.2496 110.0168 112.4135 102.7718 109.2881 111.2522 107.3134 109.0927 110.7535 112.1661 106.0154 122.2172 119.4735 118.3091 107.0455 109.346 109.1972 111.7656 110.8663 108.5786 107.6417 108.5557 108.6465 111.7887 111.5933 108.5246 120.2861 120.1532 119.5598 120.6961 119.2264 120.0751 110.299 110.596 110.6898 108.4891 108.4589 108.2338 110.1099 111.1134 110.659 108.0731 108.3974 108.3994 121.1723 119.0286 119.7988 120.8275 119.2496 119.9225 118.7085 120.6898 120.6016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 8 8 8 5 5 5 9 9 9 5 5 5 7 7 7 22 22 22 6 6 22 22 4 4 11 11 4 4 10 10 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 27 27 7 7 28 28 10 10 35 35 11 11 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 3 19 2 3 19 2 3 19 4 20 21 4 20 21 4 20 21 1 3 19 12 23 24 1 2 19 13 25 26 1 20 21 1 20 21 10 11 10 11 14 27 14 27 15 28 15 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 -171.6113 62.8823 -54.1976 67.994 -57.5124 -174.5923 -52.779 -178.2855 64.6346 -50.9794 -172.2771 73.2847 69.4743 -51.8234 -166.2616 -169.6488 69.0536 -45.3846 -52.7271 68.6808 -173.9407 -170.1352 -48.8898 69.7826 -165.9934 65.0242 -48.4099 -178.4814 -57.3091 60.5288 -173.5575 -54.2926 63.9343 15.7335 134.9984 -106.7747 1.2869 -178.849 171.8763 -8.2596 179.7526 -0.5873 -0.113 179.5471 -179.9226 -0.4938 -0.0533 179.3756 -178.5679 -58.5538 61.3952 61.7288 -178.2571 -58.3082 -59.5593 60.4548 -179.5962 178.8064 -61.4891 58.9883 59.6793 179.3838 -60.1389 -62.0695 57.635 178.1123 0.1917 -179.9996 -179.4705 0.3383 0.1455 179.9382 -179.2785 0.5142 -0.0996 179.9445 -179.9069 0.1372 -0.069 179.887 -179.8603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.2193999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955300 0.000000 2.766621 2.321993 0.000000 2.854378 4.822222 2.999805 0.000000 1.956445 1.431204 1.435656 3.506066 0.000000 1.893720 4.449880 3.254708 1.486319 3.108739 0.000000 4.178536 6.109186 4.111982 1.416280 4.753603 2.490419 0.000000 3.467137 1.456332 2.868544 5.198064 2.450207 5.027468 6.546917 0.000000 4.132032 2.866256 1.458267 4.109956 2.445873 4.501728 4.945610 3.504116 0.000000 4.809971 7.100849 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4.776803 2.420700 4.312005 6.880930 3.759998 6.568525 8.234918 1.527095 4.664349 9.295353 8.756667 0.000000 5.108602 4.354811 2.434838 4.354852 3.788666 5.323414 4.990863 4.833504 1.526832 6.384544 4.596282 5.674357 0.000000 6.260100 8.470439 6.602725 3.752445 7.019800 4.376270 2.462308 9.154043 7.264183 1.411971 2.817697 10.626057 7.238965 0.000000 6.534584 8.163194 5.894046 3.731465 6.781498 4.983110 2.465484 8.772537 6.222170 2.825447 1.406913 10.157899 5.733897 2.435627 0.000000 6.998551 8.937113 6.827535 4.259776 7.503241 5.228582 2.863417 9.595708 7.285202 2.461188 2.456237 11.031714 6.980293 1.413424 1.417595 0.000000 1.505365 3.497991 3.150023 3.370580 2.847655 2.824792 4.644145 3.225484 4.624193 5.422254 5.530080 4.699860 5.320769 6.762177 6.846520 7.396918 0.000000 1.507331 3.353943 4.007043 4.054372 2.830224 2.813376 5.304731 3.745754 5.268094 5.713322 6.495477 4.981964 6.434865 7.117570 7.752332 8.038956 2.465050 0.000000 2.554028 2.014173 2.123010 3.566645 1.111228 3.276838 4.756988 3.360852 2.646227 5.631486 5.482227 4.430571 4.073222 6.908025 6.784095 7.424599 3.763007 3.135682 0.000000 2.493935 5.328020 4.325419 2.127513 4.077066 1.111753 2.815200 5.750390 5.620949 2.878412 4.170710 7.246414 6.235770 4.229553 5.189172 5.230442 2.996788 3.111130 4.317113 0.000000 2.521239 4.742258 3.908730 2.147336 3.430449 1.114797 2.899633 5.597317 4.928975 3.038244 4.223041 6.989157 5.794993 4.386983 5.269466 5.353839 3.727916 2.970751 3.211526 1.778384 0.000000 2.796285 4.214512 2.098263 1.025668 2.848295 2.136240 2.091624 4.788120 3.064799 3.381865 2.618786 6.210882 3.359612 4.550606 4.018653 4.822131 3.243820 4.207697 3.161920 2.943165 2.823966 0.000000 3.454988 2.124847 2.676014 5.103823 2.666203 5.049047 6.407221 1.107561 3.426354 7.556255 6.834867 2.193866 4.170467 8.835119 8.228186 9.148849 3.062442 4.256001 3.682069 5.687827 5.715822 4.373678 0.000000 2.960308 2.125202 3.604859 5.422182 2.821518 4.864877 6.810214 1.110556 4.612329 7.713676 7.560437 2.184832 5.644680 9.089351 8.957491 9.660202 2.700799 3.116854 3.721146 5.348973 5.403827 4.974633 1.801055 0.000000 4.534320 2.638156 2.119258 4.951250 2.701859 5.368396 5.973699 3.349058 1.106249 7.238735 6.048811 3.902815 2.192922 8.331062 7.324980 8.387092 4.975263 5.508437 2.914235 6.375025 5.670982 4.032767 3.097212 4.330317 0.000000 4.364915 3.400327 2.123777 4.002529 2.730373 4.567899 4.800164 4.492665 1.110737 5.974448 4.869926 5.341198 2.193900 6.970485 6.054105 7.022494 5.168337 5.385523 2.425284 5.652922 4.648521 3.222156 4.323706 5.247431 1.799528 0.000000 4.541066 7.033963 5.616265 2.731772 5.630725 2.637260 2.191901 7.713043 6.563713 1.094627 3.451705 9.192505 6.948461 2.171830 3.919957 3.445816 5.207316 5.143140 5.531916 2.331655 2.530082 3.743581 7.585920 7.484715 7.510501 6.304746 0.000000 5.174639 6.342413 3.949499 2.665885 5.073019 4.127728 2.187290 6.860827 4.228863 3.448251 1.098067 8.179153 3.642932 3.915720 2.175672 3.449641 5.381912 6.574209 5.247729 4.636785 4.649966 2.402807 6.229821 7.180190 5.306508 4.289051 4.362103 0.000000 5.378890 3.394917 5.046846 7.521173 4.619875 7.215138 8.870918 2.173703 5.480863 9.938892 9.368832 1.105347 6.316718 11.266492 10.767131 11.658860 5.012115 5.576353 5.402120 7.785318 7.740297 6.855800 2.551636 2.525812 4.748442 6.262261 9.837322 8.765594 0.000000 5.032398 2.659425 4.918840 7.338646 4.076727 6.849498 8.711485 2.176173 5.268831 9.672178 9.348084 1.103624 6.442687 11.032720 10.747811 11.537066 5.164184 4.924108 4.555044 7.522604 7.127418 6.759876 3.108042 2.535165 4.502905 5.771714 9.467655 8.852315 1.792620 0.000000 5.351918 2.684432 4.311579 7.128695 3.996559 7.000530 8.423660 2.177471 4.304541 9.569916 8.796579 1.103773 5.230210 10.848116 10.173558 11.137600 5.365725 5.723551 4.554945 7.781800 7.389453 6.354008 2.535106 3.103932 3.372745 4.985913 9.569059 8.125592 1.792400 1.788464 0.000000 6.109370 5.040595 3.405835 5.318203 4.631199 6.302345 5.837874 5.581675 2.171036 7.200907 5.307339 6.214568 1.105307 7.954510 6.302770 7.581846 6.389078 7.372227 4.763285 7.250952 6.673279 4.358421 4.974337 6.487212 2.535092 2.549876 7.811266 4.339968 6.876925 6.952458 5.600527 0.000000 5.113636 4.963904 2.706727 3.756820 4.103951 4.935211 4.144568 5.495391 2.183174 5.537346 3.573095 6.510816 1.104558 6.278658 4.651584 5.927566 5.351675 6.514307 4.324579 5.787516 5.415013 2.845125 4.821358 6.169284 3.112471 2.536566 6.212041 2.589497 7.147758 7.254569 6.178638 1.788646 0.000000 5.229081 4.464229 2.678894 4.722622 4.065312 5.652640 5.430579 4.592332 2.176727 6.852486 5.036517 5.387812 1.103609 7.733506 6.192316 7.469107 5.131048 6.589483 4.602366 6.460381 6.287231 3.706175 3.742052 5.390076 2.545446 3.109708 7.402119 4.032154 5.859538 6.286963 4.970561 1.791543 1.790958 0.000000 6.933927 9.272894 7.541998 4.635999 7.829197 5.018066 3.449428 9.973947 8.246059 2.167828 3.914442 11.453633 8.296970 1.096770 3.432919 2.177484 7.471948 7.624790 7.668399 4.723315 4.900870 5.509138 9.719098 9.833665 9.295557 7.906261 2.484205 5.012465 12.097117 11.799920 11.728015 9.011584 7.353373 8.801958 0.000000 7.371400 8.767720 6.409682 4.605384 7.445294 5.942170 3.453240 9.341962 6.552675 3.922115 2.165636 10.668785 5.832210 3.433010 1.096698 2.182512 7.606567 8.658519 7.469170 6.198668 6.262913 4.713455 8.716387 9.614772 7.636671 6.421356 5.016647 2.493080 11.256108 11.321091 10.594805 6.261830 4.727740 6.259867 4.344845 0.000000 8.088080 10.015545 7.883154 5.354665 8.583982 6.300732 3.958335 10.680023 8.271779 3.453681 3.448641 12.109481 7.884805 2.185488 2.188314 1.094918 8.468806 9.105408 8.478657 6.254556 6.383017 5.899709 10.214924 10.751853 9.377385 7.981333 4.348453 4.353942 12.733822 12.622120 12.193600 8.412734 6.807454 8.377401 2.517328 2.522059 0.000000 0.9186049 0.1998403 0.1699638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 205 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 8953 LenP2D= 27922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -963.137540752529 -963.232961601946 -0.095420849417 -963.440365396742 -0.207403794796 -963.445080989453 -0.004715592711 -963.454977491582 -0.009896502128 -963.455650680248 -0.000673188666 -963.455694130305 -0.000043450058 -963.455698148639 -0.000004018334 -963.455679233103 0.000018915536 -963.455679324592 -0.000000091489 -963.455679521846 -0.000000197254 -963.455679583372 -0.000000061526 -963.455679588804 -0.000000005432 -963.455679589164 -0.000000000360 -963.455679589201 -0.000000000037 -963.455679589178 0.000000000023 -963.455679589 16 9.596996688763e+02 -4.695191716367e+03 1.554454706957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.09475857e-01 -2.61475474e-01 1.93489246e-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 14 8 8 7 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 0.005661033 -0.013622872 0.006232861 0.011903377 0.009043791 0.010936974 -0.024122227 0.005750439 -0.011838808 0.006251805 0.001164599 0.016598908 0.002608689 0.001259151 0.019276141 -0.019399353 0.005706478 -0.007318947 0.015513073 0.001233943 -0.011867504 0.003555329 0.001626692 -0.001168044 0.001093171 -0.003193949 -0.004916928 0.005091483 0.003838890 0.000770041 0.001402165 0.002318445 0.000686790 0.004819336 -0.000485241 -0.003074848 -0.000877818 -0.007264762 -0.000151090 -0.008191439 0.004979173 0.004020933 -0.002269011 -0.010969827 -0.001170065 -0.010078414 -0.002679575 0.000606542 0.002138946 0.002317007 -0.010664101 0.002675135 0.009498029 0.004845109 -0.007252656 0.003623453 -0.005580428 0.005564294 -0.005700136 0.003769892 0.001865800 -0.000996788 -0.002467263 -0.001397270 0.003581268 -0.002595027 0.000738407 0.000606375 -0.003340899 0.001349464 0.001085561 -0.006661591 0.000945667 -0.003973047 0.002670214 0.000956466 -0.002452070 0.005174073 0.001549165 0.006004137 0.001333149 0.006188576 -0.003616704 -0.002929861 0.002887274 -0.000190081 -0.006482429 0.000919731 0.003945092 0.001429752 -0.002192676 -0.004766200 0.000746125 0.001671315 -0.005818151 0.002238025 -0.004228944 0.001016325 0.002930176 0.003346521 0.000948562 -0.002966919 -0.003235902 0.003026014 0.001492928 -0.000754024 -0.004621465 -0.000979101 -0.006696490 -0.002222557 0.000415223 0.024122227 0.006280139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.469086366322 -963.469159978248 -0.000073611926 -963.469158973627 0.000001004621 -963.469205271140 -0.000046297513 -963.469205460680 -0.000000189541 -963.469205439845 0.000000020835 -963.469205515062 -0.000000075217 -963.469205519468 -0.000000004406 -963.469205519575 -0.000000000107 -963.469205519589 -0.000000000014 -963.469205519599 -0.000000000010 -963.469205520 11 9.590614313621e+02 -4.662107850833e+03 1.538288100077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.04559 -0.18727 -0.04877 -0.20607 0.10163 -0.02288 0.05238 -0.38650 -0.16649 0.06173 -0.75148 -0.97228 -0.19897 -0.12374 0.24556 -0.24797 0.22712 -0.29183 0.21032 1.20588 2.47145 0.44908 0.12223 0.26302 -0.30416 -0.11227 -0.27333 0.53855 -0.34705 -0.39063 -0.29102 0.19691 -0.47269 -0.21717 0.03312 0.23715 0.33917 0.30604 -1.82741 -0.81448 -0.25635 2.39018 1.68846 0.33889 1.32640 -0.45559 -0.47310 -0.28714 -0.47344 -0.00349 -0.53354 0.16621 0.09461 -0.14111 -0.25697 0.08435 -0.56592 -0.00753 0.12419 0.41426 0.73406 0.41451 0.03617 -0.97082 -0.34264 0.25092 -0.09653 0.02349 -0.14149 -0.02995 -0.34991 0.23093 -0.31541 0.44655 -0.37110 1.02460 -2.51224 1.85792 -0.44108 0.55091 -0.13592 0.17236 -1.33115 0.78649 -1.74287 -2.23605 -0.98998 -0.02322 0.09949 -0.00825 -0.01719 0.03015 -0.03563 -0.06532 0.00180 -0.00643 -0.00158 0.10590 -0.09961 -0.05088 -0.00921 -0.00260 0.00621 -0.00891 -0.05162 -0.04466 0.00054 -0.00237 -0.00753 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74955 1.22056 0.89577 1.08523 0.80204 0.58403 1.97539 1.97605 1.97722 0.00971 0.00910 0.00834 0.45106 0.46371 0.48081 0.14268 0.22151 0.28370 1.13242 0.85933 0.94783 0.90316 0.99760 1.32724 1.07989 0.21301 0.48369 0.29598 1.13243 0.85935 0.94190 0.92479 1.25275 0.94613 1.19875 0.46613 0.17035 0.41924 1.15905 0.83125 0.80769 0.74580 0.95739 0.95807 1.20980 0.15743 0.13185 0.47730 1.17458 0.81408 0.74080 0.70558 0.72742 0.81105 0.94629 0.08034 0.11511 0.21145 1.17422 0.81442 0.70444 0.81538 0.93044 0.81220 0.92987 0.25459 0.09879 0.22324 1.17444 0.81413 0.77080 0.29283 0.84068 0.92990 0.78983 -0.08253 -0.14303 0.16131 1.17443 0.81424 0.74678 0.60569 0.87888 0.95451 0.74518 0.05036 0.17650 0.07888 1.17445 0.81421 0.74770 0.59774 0.95353 0.73815 0.88009 0.16341 0.01433 0.12433 1.17432 0.81418 0.74594 0.52111 0.90491 0.91398 0.81639 0.02200 0.17486 0.27943 1.17433 0.81415 0.74558 0.53192 0.92035 0.89166 0.81722 0.14568 0.10880 0.26578 1.17423 0.81435 0.72638 0.68293 0.86217 0.92990 0.92494 0.11865 0.23075 0.21370 1.17422 0.81433 0.72595 0.68785 0.91706 0.88798 0.91221 0.20577 0.16062 0.19564 1.17443 0.81412 0.75512 0.52708 0.91893 0.91593 0.76263 0.06669 0.04364 0.24010 1.17443 0.81416 0.75685 0.51017 0.91057 0.92377 0.76437 -0.03072 0.13722 0.23766 1.17437 0.81424 0.74919 0.52135 0.92344 0.89532 0.79849 0.14186 0.01146 0.24768 0.49223 0.55951 0.49065 0.56839 0.51363 0.25024 0.50654 0.25106 0.50716 0.25589 0.48438 0.16867 0.51373 0.26402 0.51719 0.27834 0.51415 0.26102 0.51470 0.28440 0.51829 0.24575 0.51623 0.27759 0.50761 0.28448 0.50850 0.26105 0.50902 0.26678 0.50738 0.27811 0.51018 0.26806 0.50835 0.26120 0.51719 0.26836 0.51702 0.26750 0.51644 0.26214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si O O N 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 0.663564 -0.240168 -0.311815 -0.435636 -0.326689 -0.757596 0.451640 -0.225451 -0.207929 -0.367116 -0.415460 -0.678006 -0.681638 -0.218665 -0.198492 -0.277391 -0.051744 -0.059040 0.236133 0.242394 0.236946 0.346947 0.222246 0.204474 0.224837 0.200901 0.235959 0.206179 0.207908 0.230447 0.224204 0.214504 0.221766 0.230449 0.214441 0.215477 0.221420 0.00000 1.23445958e+00 -1.46988157e-01 6.77207250e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1377 -0.3736 0.0172 3.1599 -106.4613 -95.9839 -109.2795 -2.9455 -5.6333 0.2384 -2.5530 7.9243 -5.3713 -2.9455 -5.6333 0.2384 -42.4328 -53.0629 11.1178 -27.0297 -17.4808 -20.2216 -4.3208 -13.6364 3.2457 -13.9986 -6487.6107 -1530.0989 -298.6487 -132.8729 -63.3540 -185.9044 11.3739 131.0272 17.7699 -1327.2922 -1250.4464 -315.2545 9.8518 47.8336 -59.1886 0 -963.4692055 3.53E-9 1.531E-5 -1.8981131,5.8915199,-3.9934068,-2.1899269,-4.1882143,0.1772326 C01 [X(C12H21N1O2Si1)] 1.2344596 -0.1469882 0.0067721 @ -0.000040589 0.000000962 0.000006503 -0.000017936 0.000016643 0.000025779 -0.000034112 -0.000023321 -0.000014035 0.000050538 -0.000002773 0.000012169 0.000035662 0.000011366 0.000024079 0.000065459 0.000003843 0.000010234 -0.000046234 -0.000007139 0.000008024 0.000000397 -0.000023753 -0.000014192 -0.000016257 0.000009456 0.000001413 0.000005832 0.000006771 -0.000004953 0.000003100 0.000004251 -0.000002562 -0.000017065 0.000013275 -0.000037131 0.000036809 0.000003580 0.000011650 -0.000004200 0.000008492 0.000001398 0.000004954 -0.000005332 -0.000002665 -0.000014601 0.000008354 -0.000002506 0.000005187 -0.000002847 -0.000004731 0.000016846 0.000001153 -0.000003947 -0.000010534 -0.000014283 -0.000006386 -0.000006588 0.000014145 -0.000007089 -0.000018225 -0.000001465 -0.000018517 0.000000858 0.000003820 -0.000015427 0.000010239 -0.000003284 0.000002593 0.000012614 0.000008815 0.000007252 -0.000001256 -0.000006960 -0.000002475 0.000010847 -0.000005791 0.000008531 0.000004332 0.000007471 -0.000004184 0.000002716 -0.000000765 0.000000961 0.000009076 -0.000011896 0.000006918 0.000010150 -0.000002291 0.000008590 -0.000001624 -0.000019078 0.000012389 -0.000018674 -0.000005499 0.000002708 -0.000018839 0.000005789 -0.000001628 -0.000004301 -0.000006766 -0.000003956 -0.000003083 0.000009776 -0.000001755 -0.000005243 0.000000121 -0.000001955 -0.000006254 0.000005160 -0.000001095 218.2193999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200657 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H21NO2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.2193999999999 0 1 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2653.inp" -scrdir="/scratch/" chk=000200657-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 16 16 14 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 27.9769284 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000030 0.090688 0.028451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.882672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.2891145231 210 480 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.2193999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928201 0.000000 2.722335 2.435751 0.000000 2.808759 4.807127 2.982502 0.000000 1.950491 1.452110 1.478768 3.381754 0.000000 1.925952 4.476088 3.383854 1.462261 3.132256 0.000000 4.162356 6.144981 4.164735 1.396671 4.708535 2.518586 0.000000 3.312211 1.483204 3.057453 5.409274 2.478820 5.090957 6.776386 0.000000 4.118304 3.000435 1.489537 3.999545 2.480423 4.603710 4.927727 3.791929 0.000000 4.856085 7.142779 5.405407 2.472413 5.698857 2.964737 1.427160 7.815692 6.216655 0.000000 5.210652 6.777389 4.509237 2.441554 5.404658 3.811177 1.430054 7.365872 4.953199 2.453072 0.000000 4.776803 2.420700 4.312005 6.880930 3.759998 6.568524 8.234918 1.527095 4.664349 9.295353 8.756667 0.000000 5.108601 4.354811 2.434837 4.354852 3.788665 5.323413 4.990862 4.833503 1.526832 6.384543 4.596282 5.674357 0.000000 6.260101 8.470440 6.602725 3.752446 7.019799 4.376270 2.462308 9.154042 7.264182 1.411971 2.817697 10.626057 7.238964 0.000000 6.534584 8.163194 5.894045 3.731465 6.781497 4.983109 2.465483 8.772536 6.222170 2.825447 1.406913 10.157899 5.733896 2.435626 0.000000 6.998552 8.937113 6.827535 4.259776 7.503240 5.228582 2.863417 9.595708 7.285201 2.461188 2.456237 11.031714 6.980292 1.413424 1.417595 0.000000 1.505365 3.497991 3.150023 3.370580 2.847655 2.824792 4.644146 3.225483 4.624194 5.422255 5.530080 4.699860 5.320769 6.762177 6.846520 7.396918 0.000000 1.507331 3.353942 4.007043 4.054372 2.830224 2.813376 5.304732 3.745754 5.268095 5.713322 6.495476 4.981965 6.434864 7.117570 7.752332 8.038956 2.465051 0.000000 2.554029 2.014173 2.123011 3.566645 1.111229 3.276838 4.756989 3.360851 2.646227 5.631487 5.482227 4.430571 4.073222 6.908025 6.784095 7.424600 3.763008 3.135682 0.000000 2.493935 5.328020 4.325419 2.127514 4.077066 1.111754 2.815201 5.750390 5.620950 2.878413 4.170710 7.246414 6.235770 4.229554 5.189172 5.230442 2.996788 3.111130 4.317114 0.000000 2.521239 4.742258 3.908730 2.147336 3.430449 1.114798 2.899634 5.597316 4.928975 3.038244 4.223041 6.989157 5.794992 4.386984 5.269466 5.353839 3.727916 2.970751 3.211526 1.778384 0.000000 2.796286 4.214512 2.098262 1.025668 2.848295 2.136240 2.091625 4.788119 3.064799 3.381866 2.618786 6.210882 3.359611 4.550606 4.018652 4.822131 3.243820 4.207698 3.161920 2.943165 2.823966 0.000000 3.454988 2.124847 2.676014 5.103822 2.666204 5.049046 6.407221 1.107561 3.426355 7.556255 6.834867 2.193866 4.170467 8.835119 8.228186 9.148849 3.062442 4.256001 3.682069 5.687827 5.715821 4.373678 0.000000 2.960307 2.125202 3.604860 5.422182 2.821518 4.864876 6.810214 1.110556 4.612330 7.713676 7.560437 2.184832 5.644680 9.089351 8.957491 9.660202 2.700798 3.116855 3.721146 5.348973 5.403827 4.974634 1.801055 0.000000 4.534320 2.638156 2.119258 4.951250 2.701859 5.368396 5.973699 3.349058 1.106249 7.238735 6.048811 3.902815 2.192921 8.331062 7.324980 8.387092 4.975263 5.508437 2.914236 6.375025 5.670982 4.032767 3.097212 4.330317 0.000000 4.364915 3.400327 2.123777 4.002529 2.730372 4.567898 4.800164 4.492665 1.110737 5.974447 4.869926 5.341197 2.193900 6.970485 6.054105 7.022493 5.168337 5.385523 2.425284 5.652922 4.648521 3.222156 4.323706 5.247431 1.799528 0.000000 4.541066 7.033963 5.616265 2.731773 5.630724 2.637260 2.191902 7.713042 6.563713 1.094628 3.451706 9.192506 6.948461 2.171830 3.919957 3.445817 5.207317 5.143140 5.531916 2.331655 2.530082 3.743581 7.585921 7.484715 7.510502 6.304746 0.000000 5.174639 6.342413 3.949499 2.665885 5.073018 4.127727 2.187290 6.860827 4.228863 3.448251 1.098067 8.179153 3.642931 3.915720 2.175672 3.449641 5.381912 6.574209 5.247729 4.636786 4.649965 2.402807 6.229820 7.180190 5.306508 4.289051 4.362104 0.000000 5.378889 3.394916 5.046846 7.521173 4.619875 7.215137 8.870918 2.173703 5.480863 9.938892 9.368832 1.105346 6.316718 11.266492 10.767131 11.658860 5.012115 5.576353 5.402120 7.785318 7.740296 6.855800 2.551636 2.525812 4.748442 6.262260 9.837322 8.765594 0.000000 5.032398 2.659425 4.918840 7.338646 4.076727 6.849498 8.711486 2.176173 5.268832 9.672178 9.348084 1.103624 6.442687 11.032720 10.747811 11.537067 5.164184 4.924109 4.555044 7.522604 7.127418 6.759876 3.108043 2.535166 4.502905 5.771713 9.467656 8.852315 1.792620 0.000000 5.351919 2.684432 4.311580 7.128696 3.996560 7.000530 8.423661 2.177472 4.304542 9.569916 8.796579 1.103773 5.230210 10.848116 10.173558 11.137601 5.365726 5.723552 4.554945 7.781801 7.389453 6.354008 2.535107 3.103933 3.372745 4.985913 9.569059 8.125592 1.792400 1.788465 0.000000 6.109370 5.040596 3.405835 5.318203 4.631199 6.302345 5.837874 5.581675 2.171036 7.200907 5.307339 6.214568 1.105307 7.954509 6.302769 7.581845 6.389078 7.372228 4.763285 7.250952 6.673279 4.358421 4.974337 6.487213 2.535093 2.549876 7.811267 4.339967 6.876926 6.952459 5.600528 0.000000 5.113637 4.963905 2.706727 3.756820 4.103951 4.935211 4.144568 5.495391 2.183174 5.537346 3.573095 6.510816 1.104558 6.278658 4.651584 5.927566 5.351676 6.514308 4.324580 5.787516 5.415013 2.845125 4.821358 6.169285 3.112472 2.536566 6.212042 2.589497 7.147759 7.254570 6.178638 1.788646 0.000000 5.229081 4.464229 2.678894 4.722622 4.065312 5.652639 5.430579 4.592332 2.176727 6.852486 5.036517 5.387811 1.103609 7.733506 6.192316 7.469107 5.131048 6.589484 4.602366 6.460381 6.287231 3.706175 3.742052 5.390076 2.545446 3.109707 7.402120 4.032154 5.859538 6.286963 4.970561 1.791543 1.790958 0.000000 6.933927 9.272893 7.541998 4.636000 7.829196 5.018066 3.449428 9.973946 8.246059 2.167828 3.914442 11.453633 8.296970 1.096770 3.432919 2.177484 7.471948 7.624790 7.668399 4.723315 4.900870 5.509138 9.719098 9.833665 9.295557 7.906260 2.484205 5.012466 12.097117 11.799920 11.728015 9.011584 7.353374 8.801958 0.000000 7.371400 8.767719 6.409681 4.605384 7.445293 5.942170 3.453239 9.341961 6.552675 3.922115 2.165636 10.668785 5.832210 3.433009 1.096699 2.182511 7.606567 8.658519 7.469170 6.198668 6.262912 4.713455 8.716386 9.614772 7.636671 6.421356 5.016648 2.493079 11.256107 11.321091 10.594805 6.261830 4.727740 6.259867 4.344846 0.000000 8.088080 10.015545 7.883154 5.354665 8.583981 6.300732 3.958334 10.680023 8.271778 3.453681 3.448640 12.109481 7.884804 2.185488 2.188313 1.094918 8.468806 9.105408 8.478657 6.254556 6.383016 5.899708 10.214924 10.751853 9.377384 7.981333 4.348454 4.353941 12.733821 12.622120 12.193599 8.412733 6.807453 8.377400 2.517329 2.522059 0.000000 C12H21NO2Si 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 0 218.2193999999999 AuxInfo=1/0/N:12,13,8,9,16,14,15,10,11,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:37SiOONCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s4;s2;s3;s7;s7;s8;s9;s10;s11;s14s15;s1;s1;s5;s6;s6;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9186049 0.1998404 0.1699638 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 8953 LenP2D= 27922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -963.161487958949 -963.252732486812 -0.091244527863 -963.452769621494 -0.200037134683 -963.457974821199 -0.005205199705 -963.468482616236 -0.010507795037 -963.469253300563 -0.000770684328 -963.469291297115 -0.000037996552 -963.469295997656 -0.000004700541 -963.469229184564 0.000066813092 -963.469229285031 -0.000000100466 -963.469229347394 -0.000000062364 -963.469229392058 -0.000000044664 -963.469229400037 -0.000000007979 -963.469229400248 -0.000000000211 -963.469229400247 0.000000000001 -963.469229400230 0.000000000017 -963.469229400 16 9.590614084210e+02 -4.662107936594e+03 1.538288184250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.55D+02 1.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 9.25D+01 2.16D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 4.40D-01 1.20D-01. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 7.33D-05 8.92D-04. 57 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 1.39D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.52D-12 1.09D-07. 1 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 4.23D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.542 10.786 174.672 5.704 -7.923 109.977 368.205 17.958 306.352 9.427 -25.353 190.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.400S Sat Nov 4 22:57:55 2017 -65.44963 -18.78201 -18.77572 -13.99705 -9.98970 -9.95125 -9.94858 -9.93224 -9.92373 -9.89685 -9.89236 -9.88982 -9.88923 -9.88564 -9.88319 -9.87935 -5.07487 -3.48523 -3.48497 -3.48463 -0.96644 -0.91520 -0.83914 -0.74613 -0.70426 -0.68669 -0.66314 -0.65554 -0.61111 -0.59890 -0.56824 -0.54050 -0.53602 -0.51812 -0.48397 -0.46336 -0.46177 -0.44701 -0.42724 -0.41702 -0.41322 -0.41099 -0.39624 -0.37860 -0.37425 -0.36534 -0.35791 -0.35649 -0.34858 -0.34542 -0.32712 -0.32565 -0.31826 -0.31282 -0.31113 -0.30466 -0.30018 -0.28921 -0.28263 -0.25077 -0.24545 -0.23299 -0.22115 -0.20781 -0.15370 -0.01997 -0.00259 0.00904 0.02159 0.03525 0.06360 0.06584 0.08302 0.08321 0.09189 0.10006 0.10588 0.10707 0.11804 0.12160 0.12596 0.13251 0.13535 0.14755 0.15130 0.15551 0.16073 0.16726 0.17089 0.17455 0.17810 0.17958 0.18291 0.18505 0.19438 0.19891 0.20467 0.21096 0.22722 0.23896 0.25305 0.25969 0.26679 0.27039 0.27521 0.27859 0.28601 0.28908 0.29500 0.30485 0.31201 0.32102 0.32484 0.33245 0.33715 0.34355 0.35415 0.35503 0.36292 0.37310 0.37950 0.38946 0.39258 0.40302 0.41142 0.41739 0.42146 0.42965 0.43528 0.44491 0.45590 0.45925 0.45953 0.47437 0.47820 0.50518 0.51059 0.53383 0.55535 0.59009 0.60054 0.63605 0.64114 0.64788 0.67020 0.70745 0.73210 0.74236 0.77089 0.79317 0.81686 0.84486 0.85457 0.87498 0.89562 0.90916 0.92302 0.92662 0.94756 0.95636 0.97047 0.97872 0.98611 0.99562 1.00810 1.01645 1.03835 1.05595 1.05702 1.07159 1.07395 1.09197 1.10733 1.11476 1.12659 1.13689 1.14877 1.15773 1.19280 1.21393 1.24258 1.25750 1.27704 1.29075 1.32299 1.34368 1.49494 1.52249 1.68625 1.73290 4.86559 4.89863 5.01230 5.58634 22.30190 22.45459 22.50179 22.54046 22.56671 22.57115 22.57479 22.61566 22.62825 22.65380 22.69754 22.79080 31.56577 41.51050 41.52958 142.92714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si O O N 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 0.663337 -0.240186 -0.311750 -0.435527 -0.326749 -0.757578 0.451504 -0.225373 -0.207963 -0.367052 -0.415447 -0.677993 -0.681583 -0.218679 -0.198471 -0.277395 -0.051653 -0.059034 0.236151 0.242406 0.236955 0.346956 0.222231 0.204465 0.224847 0.200898 0.235944 0.206198 0.207901 0.230436 0.224194 0.214493 0.221747 0.230435 0.214441 0.215471 0.221421 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 Si O O N C C C C C C C C C C C C 0.552649 -0.240186 -0.311750 -0.088571 -0.090598 -0.278217 0.451504 0.201323 0.217782 -0.131108 -0.209248 -0.015462 -0.014908 -0.004238 0.017000 -0.055973 0.00000 -1.22496250e+00 2.05864557e-01 5.12118598e-02 2.39541857e+02 1.07859760e+01 1.74672465e+02 5.70435069e+00 -7.92334754e+00 1.09976541e+02 -1.4515 -0.0018 -0.0010 -0.0009 6.2029 8.7399 18.5845 37.0100 37.7375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4185 36.9636 37.7182 49.1895 62.8405 73.1852 81.7285 104.0360 129.6849 144.2518 162.3137 171.9006 226.1798 231.1508 238.5763 249.1915 297.4086 318.1468 342.2574 392.5432 410.6792 423.1772 506.3783 513.9522 565.1999 592.7381 606.5046 614.4631 646.3700 682.9921 693.1430 753.9098 755.4912 775.7913 799.5868 808.7812 812.2569 818.8456 827.4150 838.0956 864.7626 889.0863 893.2181 911.2092 951.8844 970.4561 975.9004 998.1663 1021.4588 1028.3905 1048.2873 1076.6973 1110.8314 1112.4181 1117.2315 1134.0964 1137.0391 1167.3196 1183.7327 1199.2107 1242.3824 1246.2179 1251.8883 1257.2103 1311.4096 1323.0694 1333.9691 1362.4116 1365.5511 1383.2490 1396.2049 1396.4505 1438.7642 1460.0034 1461.9463 1469.9123 1476.2367 1479.4773 1489.6724 1491.5555 1495.5012 1526.0732 1592.4901 1624.9098 2128.9787 2146.7002 2906.8813 2953.0261 2960.2752 2960.4022 2967.8626 2991.3926 2993.5883 3023.4378 3035.7677 3087.5947 3091.1068 3098.4029 3100.7773 3105.9672 3120.1011 3132.6920 3149.5058 3164.0432 3461.3220 4.0507 3.9227 3.0113 2.7832 2.4168 4.2326 1.9656 3.6187 3.3587 3.2686 2.6485 2.7378 3.7752 1.9633 1.7967 1.3618 3.5262 3.4400 3.4428 3.1818 2.9285 3.7578 2.6179 1.9491 3.3208 1.6455 1.4926 5.3976 2.0517 1.7603 1.8580 1.9246 2.5550 2.0647 2.4161 1.1602 1.3397 1.1677 2.5500 2.7237 1.5272 1.4157 1.3535 3.1121 1.3605 1.2966 5.6843 2.8907 2.2355 2.7172 4.5903 1.8178 2.1141 2.1525 3.3719 1.4326 1.4755 1.0477 1.1125 1.0873 1.2314 1.1774 1.3179 1.1627 1.4279 1.1647 2.1404 1.3057 1.2742 4.2062 1.2603 1.2652 2.4187 1.0408 1.0440 1.1800 1.0526 1.0476 1.0881 1.0865 2.1729 1.6564 3.6557 6.2682 1.0308 1.0508 1.0626 1.0597 1.0640 1.0904 1.0827 1.0362 1.0360 1.1026 1.1012 1.0990 1.0990 1.1010 1.1012 1.0863 1.0858 1.0931 1.0932 1.1006 1.0796 0.0006 0.0032 0.0025 0.0040 0.0056 0.0134 0.0077 0.0231 0.0333 0.0401 0.0411 0.0477 0.1138 0.0618 0.0603 0.0498 0.1838 0.2051 0.2376 0.2889 0.2910 0.3965 0.3955 0.3033 0.6250 0.3406 0.3235 1.2007 0.5050 0.4838 0.5259 0.6445 0.8592 0.7321 0.9101 0.4471 0.5208 0.4613 1.0286 1.1272 0.6729 0.6593 0.6362 1.5225 0.7263 0.7194 3.1896 1.6969 1.3743 1.6931 2.9720 1.2416 1.5370 1.5694 2.4798 1.0856 1.1239 0.8411 0.9185 0.9213 1.1199 1.0773 1.2169 1.0827 1.4468 1.2013 2.2440 1.4280 1.3999 4.7418 1.4475 1.4537 2.9500 1.3071 1.3147 1.5022 1.3515 1.3511 1.4227 1.4242 2.8632 2.2729 5.4623 9.7511 2.7527 2.8530 5.2904 5.4444 5.4933 5.6302 5.6191 5.4630 5.4701 5.9385 5.9795 6.1729 6.1868 6.2274 6.2383 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